LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.13877 6.13877 6.13877 Created orthogonal box = (0 0 0) to (7.51842 4.34076 205.565) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.0246 8.68153 10.6327 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 = 25.3 ghost atom cutoff = 25.3 binsize = 12.65, bins = 1 1 17 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) = 5.024 | 5.024 | 5.024 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -19.391646 -19.391646 410.74741 -33.021088 -33.021088 1298.2844 -19.391646 0 100 -19.685281 -19.685281 -0.82290878 0.52081524 -8.2395723 5.2500307 -19.685281 0 200 -19.688568 -19.688568 3.3632362 10.839301 3.3263494 -4.0759419 -19.688568 0 300 -19.689052 -19.689052 5.7659339 4.4807105 5.8515669 6.9655241 -19.689052 0 400 -19.689154 -19.689154 -0.63953012 -1.0328857 -0.26776831 -0.61793629 -19.689154 0 500 -19.689162 -19.689162 0.72450594 0.83962948 0.81604387 0.51784446 -19.689162 0 600 -19.689168 -19.689168 0.166722 0.31090361 -0.029942012 0.2192044 -19.689168 0 700 -19.689169 -19.689169 -0.0849294 -0.031560309 -0.12295768 -0.10027021 -19.689169 0 800 -19.689203 -19.689203 -5.4818283 -10.118747 -5.170829 -1.1559093 -19.689203 0 900 -19.730039 -19.730039 -20.621436 -52.712691 -4.0582756 -5.0933416 -19.730039 0 1000 -19.746548 -19.746548 -1.6983639 -4.3302026 -1.2111873 0.44629837 -19.746548 0 1100 -19.751557 -19.751557 -0.69795002 -9.9030174 -4.9520172 12.761185 -19.751557 0 1200 -19.755953 -19.755953 2.3865014 0.62365573 6.4928821 0.042966264 -19.755953 0 1300 -19.757395 -19.757395 5.4998638 7.7959151 4.3284919 4.3751844 -19.757395 0 1400 -19.75876 -19.75876 -0.36060825 -0.23196549 -0.24820752 -0.60165174 -19.75876 0 1500 -19.758928 -19.758928 0.74188634 0.74464779 0.96431702 0.5166942 -19.758928 0 1600 -19.760364 -19.760364 0.25364448 -0.6631263 0.52288678 0.90117298 -19.760364 0 1700 -19.760382 -19.760382 0.064555165 -0.53359679 -0.14198809 0.86925038 -19.760382 0 1800 -19.760383 -19.760383 -0.018968081 -0.0076014604 -0.013193309 -0.036109474 -19.760383 0 1900 -19.760383 -19.760383 -0.11916838 -0.19879214 -0.07753257 -0.08118043 -19.760383 0 2000 -19.760383 -19.760383 0.0020460293 -0.0075631433 -0.00045902342 0.014160255 -19.760383 0 2100 -19.760383 -19.760383 0.011704959 0.0098301658 0.015038354 0.010246359 -19.760383 0 2200 -19.760383 -19.760383 -0.0056093219 -0.0038391117 -0.0068195279 -0.006169326 -19.760383 0 2300 -19.760383 -19.760383 -0.015815563 0.02761912 -0.016808645 -0.058257165 -19.760383 0 2400 -19.760383 -19.760383 0.0023381085 0.0053812265 0.0045465712 -0.0029134723 -19.760383 0 2500 -19.760383 -19.760383 0.0011271444 0.001743251 0.0014387951 0.00019938699 -19.760383 0 2600 -19.760383 -19.760383 -0.00059304228 -0.00080464917 -0.00056900305 -0.00040547462 -19.760383 0 2700 -19.760383 -19.760383 0.0046287574 0.0051865841 0.0019744188 0.0067252694 -19.760383 0 2772 -19.760383 -19.760383 7.6853117e-05 0.00023571894 4.3813929e-05 -4.8973513e-05 -19.760383 0 Loop time of 176.447 on 1 procs for 2772 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3916463063 -19.7603832044 -19.7603832044 Force two-norm initial, final = 5.65186 1.08834e-06 Force max component initial, final = 5.43627 9.8937e-07 Final line search alpha, max atom move = 1 9.8937e-07 Iterations, force evaluations = 2772 5537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.23 | 167.23 | 167.23 | 0.0 | 94.78 Neigh | 5.481 | 5.481 | 5.481 | 0.0 | 3.11 Comm | 1.2638 | 1.2638 | 1.2638 | 0.0 | 0.72 Output | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.471 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134415 ave 134415 max 134415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134415 Ave neighs/atom = 1158.75 Neighbor list builds = 810 Dangerous builds = 553 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2772 -19.389136 -19.389136 409.37677 85.877266 -147.65647 1289.9095 -19.389136 0 2800 -19.667548 -19.667548 -52.194404 -114.78707 -52.830688 11.034549 -19.667548 0 2900 -19.680425 -19.680425 6.7308284 14.571594 6.5666926 -0.9458012 -19.680425 0 3000 -19.682312 -19.682312 -0.32359308 0.37405876 -0.73845842 -0.60637958 -19.682312 0 3100 -19.68373 -19.68373 -0.14823687 -0.84898641 0.36362004 0.040655753 -19.68373 0 3200 -19.71894 -19.71894 -59.888493 -34.506152 -69.964236 -75.195091 -19.71894 0 3300 -19.729788 -19.729788 -17.329422 -24.298798 -13.601918 -14.087549 -19.729788 0 3400 -19.735542 -19.735542 -1.3780498 -9.2512295 0.93112945 4.1859508 -19.735542 0 3500 -19.737385 -19.737385 -2.3846373 -0.926225 -3.71209 -2.5155969 -19.737385 0 3600 -19.738389 -19.738389 0.74884732 0.65804697 0.71133309 0.8771619 -19.738389 0 3700 -19.740204 -19.740204 6.2472467 9.3234782 9.4129206 0.0053413783 -19.740204 0 3800 -19.74149 -19.74149 5.8610974 3.07061 7.0123046 7.5003776 -19.74149 0 3900 -19.742737 -19.742737 -2.3610735 -4.5261327 -1.4077871 -1.1493008 -19.742737 0 4000 -19.742837 -19.742837 -0.2160939 -0.2926209 -0.22774209 -0.12791869 -19.742837 0 4100 -19.742871 -19.742871 -0.63017906 -0.38303225 -1.0679025 -0.43960243 -19.742871 0 4200 -19.7429 -19.7429 0.081190875 0.14565036 0.071745388 0.026176876 -19.7429 0 4300 -19.742918 -19.742918 0.28850567 0.37868909 0.15397739 0.33285053 -19.742918 0 4400 -19.742927 -19.742927 0.25288828 0.41953256 -0.14044993 0.4795822 -19.742927 0 4500 -19.742933 -19.742933 -0.038355639 0.29594803 -0.2954508 -0.11556414 -19.742933 0 4600 -19.742954 -19.742954 -2.2040694 -2.7063366 -0.48971046 -3.4161612 -19.742954 0 4700 -19.742963 -19.742963 -0.23077512 0.21438799 -0.12996063 -0.77675274 -19.742963 0 4800 -19.742964 -19.742964 -0.087216629 -0.11075612 -0.051544323 -0.099349445 -19.742964 0 4900 -19.742964 -19.742964 0.0045561282 0.0087626651 -0.014577983 0.019483702 -19.742964 0 5000 -19.742964 -19.742964 -0.0034717815 0.014001987 -0.025099199 0.00068186723 -19.742964 0 5100 -19.742964 -19.742964 -0.010085475 -0.0095712082 -0.0055339302 -0.015151286 -19.742964 0 5200 -19.742964 -19.742964 0.00036382647 -0.0096122833 0.0041276645 0.0065760982 -19.742964 0 5300 -19.742964 -19.742964 0.036337792 0.034017863 0.02703477 0.047960742 -19.742964 0 5400 -19.742964 -19.742964 0.0010936606 -0.001398191 -0.00018163399 0.0048608069 -19.742964 0 5500 -19.742964 -19.742964 -0.00020942903 -0.00068473473 -0.00083244364 0.00088889126 -19.742964 0 5600 -19.742964 -19.742964 -0.00098648963 -0.00045081853 -0.0012493108 -0.0012593395 -19.742964 0 5700 -19.742964 -19.742964 -0.00018191921 -0.0011981505 -0.0011820243 0.0018344172 -19.742964 0 5800 -19.742964 -19.742964 0.0013651423 0.00088125443 0.0017417094 0.001472463 -19.742964 0 5900 -19.742964 -19.742964 -6.1863625e-05 0.00040468421 -3.0660572e-05 -0.00055961451 -19.742964 0 5942 -19.742964 -19.742964 1.4157402e-06 6.8840711e-05 7.3405671e-05 -0.00013799916 -19.742964 0 Loop time of 185.036 on 1 procs for 3170 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.3891356347 -19.7429642715 -19.7429642715 Force two-norm initial, final = 5.65519 8.70417e-07 Force max component initial, final = 5.40185 5.77771e-07 Final line search alpha, max atom move = 0.5 2.88885e-07 Iterations, force evaluations = 3170 6323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.28 | 175.28 | 175.28 | 0.0 | 94.73 Neigh | 5.5723 | 5.5723 | 5.5723 | 0.0 | 3.01 Comm | 1.6117 | 1.6117 | 1.6117 | 0.0 | 0.87 Output | 0.021337 | 0.021337 | 0.021337 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.547 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135287 ave 135287 max 135287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135287 Ave neighs/atom = 1166.27 Neighbor list builds = 890 Dangerous builds = 562 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5942 -19.742964 -19.742964 1.4157401e-06 6.8840712e-05 7.3405666e-05 -0.00013799916 -19.742964 0 5947 -19.742964 -19.742964 3.9006582e-07 -3.9039496e-06 4.6389506e-06 4.3519648e-07 -19.742964 0 Loop time of 0.300547 on 1 procs for 5 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7429642715 -19.7429642715 -19.7429642715 Force two-norm initial, final = 8.23746e-07 1.80917e-07 Force max component initial, final = 5.78224e-07 6.19312e-08 Final line search alpha, max atom move = 0.5 3.09656e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28688 | 0.28688 | 0.28688 | 0.0 | 95.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.5831e-06 | 8.5831e-06 | 8.5831e-06 | 0.0 | 0.00 Other | | 0.0131 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135287 ave 135287 max 135287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135287 Ave neighs/atom = 1166.27 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 : 5947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5947 -19.74086 -19.74086 2.4945009 -12.663586 13.605255 6.5418335 -19.74086 0 6000 -19.740935 -19.740935 -0.14396474 -0.13623418 -0.14065006 -0.15500999 -19.740935 0 6100 -19.740937 -19.740937 0.039455251 0.10959065 -0.07845974 0.087234845 -19.740937 0 6200 -19.740938 -19.740938 -0.2321661 -0.14163152 -0.49734358 -0.057523214 -19.740938 0 6300 -19.740938 -19.740938 0.014171862 -0.06615412 -0.035005245 0.14367495 -19.740938 0 6400 -19.740938 -19.740938 0.0034507958 -0.034271669 0.016180837 0.028443219 -19.740938 0 6500 -19.740938 -19.740938 -0.0043812746 -0.0029432405 -0.012475891 0.0022753077 -19.740938 0 6600 -19.740938 -19.740938 -6.5700366e-05 -9.5929713e-05 -3.6180451e-05 -6.4990934e-05 -19.740938 0 6670 -19.740938 -19.740938 -4.7271269e-06 -1.4486045e-05 -1.3564633e-05 1.3869297e-05 -19.740938 0 Loop time of 41.5348 on 1 procs for 723 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.740859988 -19.740938017 -19.740938017 Force two-norm initial, final = 0.0829469 1.20576e-07 Force max component initial, final = 0.0570067 6.07176e-08 Final line search alpha, max atom move = 0.5 3.03588e-08 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.622 | 40.622 | 40.622 | 0.0 | 97.80 Neigh | 0.070711 | 0.070711 | 0.070711 | 0.0 | 0.17 Comm | 0.24476 | 0.24476 | 0.24476 | 0.0 | 0.59 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.0014687 | 0.0014687 | 0.0014687 | 0.0 | 0.00 Other | | 0.5959 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135239 ave 135239 max 135239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135239 Ave neighs/atom = 1165.85 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 : 6670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6670 -19.735744 -19.735744 6.1645197 -11.397138 13.652517 16.23818 -19.735744 0 6700 -19.735926 -19.735926 0.34071588 0.35077754 0.44500561 0.2263645 -19.735926 0 6800 -19.735941 -19.735941 -0.2676593 -0.28457774 -0.13999734 -0.37840281 -19.735941 0 6900 -19.735944 -19.735944 -0.15297915 -0.12022479 -0.068272205 -0.27044045 -19.735944 0 7000 -19.735945 -19.735945 -0.037746703 -0.2629016 0.12758614 0.022075351 -19.735945 0 7100 -19.735946 -19.735946 0.091345017 0.056006904 0.052666292 0.16536185 -19.735946 0 7200 -19.735946 -19.735946 0.017914067 0.036100098 0.0035551891 0.014086915 -19.735946 0 7300 -19.735946 -19.735946 0.010697381 0.0098423012 0.022919172 -0.00066933153 -19.735946 0 7400 -19.735946 -19.735946 2.9933475e-06 -0.0012319598 -0.0015989738 0.0028399136 -19.735946 0 7500 -19.735946 -19.735946 -0.00012359576 -0.00049825519 -0.0033096206 0.0034370885 -19.735946 0 7542 -19.735946 -19.735946 -8.882354e-05 -0.00014820498 1.4115358e-05 -0.000132381 -19.735946 0 Loop time of 49.4524 on 1 procs for 872 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7357444486 -19.735946423 -19.735946423 Force two-norm initial, final = 0.10186 8.50767e-07 Force max component initial, final = 0.0680431 6.21278e-07 Final line search alpha, max atom move = 1 6.21278e-07 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.374 | 48.374 | 48.374 | 0.0 | 97.82 Neigh | 0.17429 | 0.17429 | 0.17429 | 0.0 | 0.35 Comm | 0.18811 | 0.18811 | 0.18811 | 0.0 | 0.38 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.0017598 | 0.0017598 | 0.0017598 | 0.0 | 0.00 Other | | 0.7139 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135009 ave 135009 max 135009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135009 Ave neighs/atom = 1163.87 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 : 7542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7542 -19.729305 -19.729305 7.8813038 -9.6403954 12.528012 20.756295 -19.729305 0 7600 -19.729594 -19.729594 -0.048514488 0.29780516 -0.23873934 -0.20460929 -19.729594 0 7700 -19.729605 -19.729605 -0.040436794 -0.12664213 -0.08832242 0.09365417 -19.729605 0 7800 -19.729605 -19.729605 0.031203139 0.010534083 0.012982703 0.070092631 -19.729605 0 7900 -19.729605 -19.729605 -6.6413274e-05 -0.00016751815 0.00053780301 -0.00056952467 -19.729605 0 8000 -19.729605 -19.729605 -0.0017902852 -0.0034652768 -0.00067761341 -0.0012279655 -19.729605 0 8100 -19.729605 -19.729605 5.1882815e-05 0.00010214565 3.437159e-05 1.9131208e-05 -19.729605 0 8104 -19.729605 -19.729605 -9.7005333e-06 0.00011973846 -9.0392043e-05 -5.8448013e-05 -19.729605 0 Loop time of 31.9668 on 1 procs for 562 steps with 116 atoms 33.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7293054501 -19.7296053724 -19.7296053724 Force two-norm initial, final = 0.110696 7.02703e-07 Force max component initial, final = 0.0869894 5.02024e-07 Final line search alpha, max atom move = 1 5.02024e-07 Iterations, force evaluations = 562 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.259 | 31.259 | 31.259 | 0.0 | 97.79 Neigh | 0.11594 | 0.11594 | 0.11594 | 0.0 | 0.36 Comm | 0.1043 | 0.1043 | 0.1043 | 0.0 | 0.33 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.00 Other | | 0.4859 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134977 ave 134977 max 134977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134977 Ave neighs/atom = 1163.59 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8104 -19.722896 -19.722896 8.0322023 -7.6836308 10.659959 21.120279 -19.722896 0 8200 -19.723195 -19.723195 -0.94022823 -1.5061917 -0.40244282 -0.91205014 -19.723195 0 8300 -19.7232 -19.7232 -0.10947408 -0.15280021 -0.029101122 -0.1465209 -19.7232 0 8400 -19.7232 -19.7232 0.0030599896 0.056541024 -0.044997136 -0.0023639195 -19.7232 0 8500 -19.7232 -19.7232 0.0047138697 0.0054564585 0.00631002 0.0023751305 -19.7232 0 8600 -19.7232 -19.7232 0.0013002798 0.00023433378 0.00081530293 0.0028512027 -19.7232 0 8700 -19.7232 -19.7232 -5.8934842e-05 0.00033947876 -0.00050836574 -7.917548e-06 -19.7232 0 8708 -19.7232 -19.7232 5.5519882e-06 9.5180562e-05 1.0038435e-05 -8.8563032e-05 -19.7232 0 Loop time of 34.4364 on 1 procs for 604 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7228961755 -19.7231998191 -19.7231998191 Force two-norm initial, final = 0.105718 8.64188e-07 Force max component initial, final = 0.088533 3.99124e-07 Final line search alpha, max atom move = 1 3.99124e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.746 | 33.746 | 33.746 | 0.0 | 97.99 Neigh | 0.14229 | 0.14229 | 0.14229 | 0.0 | 0.41 Comm | 0.13722 | 0.13722 | 0.13722 | 0.0 | 0.40 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.00 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.00 Other | | 0.4097 | | | 1.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134985 ave 134985 max 134985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134985 Ave neighs/atom = 1163.66 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8708 -19.71735 -19.71735 7.0982818 -5.7766121 8.4368673 18.63459 -19.71735 0 8800 -19.717585 -19.717585 0.04440498 0.46182264 -0.16336038 -0.16524731 -19.717585 0 8900 -19.717586 -19.717586 -0.032074535 -0.071634303 -0.063703308 0.039114006 -19.717586 0 9000 -19.717586 -19.717586 0.049119995 0.018656599 0.069066913 0.059636472 -19.717586 0 9100 -19.717586 -19.717586 0.0014156375 0.0032291582 0.0011325993 -0.00011484493 -19.717586 0 9200 -19.717586 -19.717586 -0.016174636 -0.012181621 -0.011660389 -0.024681897 -19.717586 0 9300 -19.717586 -19.717586 0.007288788 0.007497266 0.0070562276 0.0073128704 -19.717586 0 9400 -19.717586 -19.717586 -0.0041122627 -0.0071978953 -0.0076729194 0.0025340265 -19.717586 0 9500 -19.717586 -19.717586 0.0012070671 0.0057436878 0.0029961771 -0.0051186635 -19.717586 0 9600 -19.717586 -19.717586 7.4459468e-05 -0.00058680243 0.00035521431 0.00045496652 -19.717586 0 9700 -19.717586 -19.717586 -1.9251128e-05 -4.77877e-06 -3.5139435e-05 -1.7835178e-05 -19.717586 0 9745 -19.717586 -19.717586 2.8992569e-07 2.3791625e-06 -1.6274707e-06 1.1808526e-07 -19.717586 0 Loop time of 58.6351 on 1 procs for 1037 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7173501761 -19.7175860311 -19.7175860311 Force two-norm initial, final = 0.0904291 1.49153e-08 Force max component initial, final = 0.0781301 9.97808e-09 Final line search alpha, max atom move = 1 9.97808e-09 Iterations, force evaluations = 1037 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.637 | 57.637 | 57.637 | 0.0 | 98.30 Neigh | 0.13166 | 0.13166 | 0.13166 | 0.0 | 0.22 Comm | 0.22092 | 0.22092 | 0.22092 | 0.0 | 0.38 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.0021126 | 0.0021126 | 0.0021126 | 0.0 | 0.00 Other | | 0.6432 | | | 1.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134996 ave 134996 max 134996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134996 Ave neighs/atom = 1163.76 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 : 9745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9745 -19.713126 -19.713126 5.4050349 -4.1093193 6.0387612 14.285663 -19.713126 0 9800 -19.713264 -19.713264 0.038537412 0.0010250202 0.066561615 0.0480256 -19.713264 0 9900 -19.713269 -19.713269 0.001333205 0.00098654539 0.012135856 -0.0091227859 -19.713269 0 10000 -19.713269 -19.713269 -0.011717038 -0.025408418 -0.023453785 0.013711088 -19.713269 0 10100 -19.713269 -19.713269 0.0058679339 0.0050994877 0.006233424 0.0062708901 -19.713269 0 10200 -19.713269 -19.713269 -0.00038702597 -0.00036592302 -0.00025230921 -0.00054284569 -19.713269 0 10300 -19.713269 -19.713269 -0.00076584184 -0.00076457703 -0.00099851923 -0.00053442926 -19.713269 0 10330 -19.713269 -19.713269 -2.8730633e-05 -0.00010123463 -1.4901512e-05 2.994424e-05 -19.713269 0 Loop time of 33.4162 on 1 procs for 585 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.713126033 -19.7132687108 -19.7132687108 Force two-norm initial, final = 0.0683243 1.04308e-06 Force max component initial, final = 0.0599077 4.24622e-07 Final line search alpha, max atom move = 0.5 2.12311e-07 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.453 | 32.453 | 32.453 | 0.0 | 97.12 Neigh | 0.19945 | 0.19945 | 0.19945 | 0.0 | 0.60 Comm | 0.213 | 0.213 | 0.213 | 0.0 | 0.64 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.021341 | 0.021341 | 0.021341 | 0.0 | 0.06 Other | | 0.529 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134901 ave 134901 max 134901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134901 Ave neighs/atom = 1162.94 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 : 10330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10330 -19.710458 -19.710458 3.4371387 -2.4637992 3.6958002 9.0794152 -19.710458 0 10400 -19.71052 -19.71052 0.13175679 0.20811684 -0.093308049 0.28046158 -19.71052 0 10500 -19.71052 -19.71052 -0.028128847 -0.0013746047 -0.018983409 -0.064028528 -19.71052 0 10600 -19.710521 -19.710521 0.02358127 0.026093375 -0.012633601 0.057284036 -19.710521 0 10700 -19.710521 -19.710521 0.00093739802 0.0023309706 0.00055627921 -7.5055735e-05 -19.710521 0 10800 -19.710521 -19.710521 0.00027290473 0.00035066976 0.00016618179 0.00030186265 -19.710521 0 10900 -19.710521 -19.710521 -5.1012315e-05 -2.824219e-05 2.596226e-05 -0.00015075701 -19.710521 0 11000 -19.710521 -19.710521 -8.3740874e-06 -1.5785215e-06 -6.8537233e-05 4.4993492e-05 -19.710521 0 11036 -19.710521 -19.710521 -3.2832806e-08 -4.342995e-08 -6.9801507e-09 -4.8088316e-08 -19.710521 0 Loop time of 39.6635 on 1 procs for 706 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7104584296 -19.7105206622 -19.7105206622 Force two-norm initial, final = 0.0431031 2.05562e-08 Force max component initial, final = 0.0380807 4.89481e-09 Final line search alpha, max atom move = 0.5 2.4474e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.834 | 38.834 | 38.834 | 0.0 | 97.91 Neigh | 0.045069 | 0.045069 | 0.045069 | 0.0 | 0.11 Comm | 0.23262 | 0.23262 | 0.23262 | 0.0 | 0.59 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.0014322 | 0.0014322 | 0.0014322 | 0.0 | 0.00 Other | | 0.5506 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134830 ave 134830 max 134830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134830 Ave neighs/atom = 1162.33 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 : 11036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11036 -19.709461 -19.709461 1.3271988 -0.86749757 1.3775591 3.471535 -19.709461 0 11100 -19.709475 -19.709475 -0.070976212 -0.083594801 -0.01739854 -0.11193529 -19.709475 0 11200 -19.709475 -19.709475 0.082279325 0.12266392 0.080204183 0.043969867 -19.709475 0 11300 -19.709476 -19.709476 -0.10575949 -0.10438465 -0.14710458 -0.065789235 -19.709476 0 11400 -19.709476 -19.709476 0.038936016 0.015582219 0.091988606 0.0092372226 -19.709476 0 11500 -19.709476 -19.709476 -0.0033317625 -0.007363467 0.007931856 -0.010563677 -19.709476 0 11600 -19.709476 -19.709476 -6.8240806e-07 8.7775447e-06 1.2517028e-05 -2.3341797e-05 -19.709476 0 11700 -19.709476 -19.709476 2.2996647e-05 5.0216606e-05 4.7302439e-05 -2.8529105e-05 -19.709476 0 11752 -19.709476 -19.709476 -1.1439989e-08 -6.0093581e-08 -1.1593865e-08 3.7367479e-08 -19.709476 0 Loop time of 39.9697 on 1 procs for 716 steps with 116 atoms 33.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7094605845 -19.7094757731 -19.7094757731 Force two-norm initial, final = 0.0165321 3.73317e-09 Force max component initial, final = 0.0145617 8.35948e-10 Final line search alpha, max atom move = 0.5 4.17974e-10 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.018 | 39.018 | 39.018 | 0.0 | 97.62 Neigh | 0.063308 | 0.063308 | 0.063308 | 0.0 | 0.16 Comm | 0.25795 | 0.25795 | 0.25795 | 0.0 | 0.65 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.001441 | 0.001441 | 0.001441 | 0.0 | 0.00 Other | | 0.6289 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 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 : 11752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11752 -19.710164 -19.710164 -0.78760852 0.65077996 -0.82196425 -2.1916413 -19.710164 0 11800 -19.710174 -19.710174 0.15553357 -0.010665061 0.12863918 0.34862658 -19.710174 0 11900 -19.710174 -19.710174 -0.10144844 -0.081694022 0.028699152 -0.25135044 -19.710174 0 12000 -19.710175 -19.710175 0.00099158606 -0.018411682 0.032232574 -0.010846134 -19.710175 0 12100 -19.710175 -19.710175 0.00040523742 -0.00073896732 0.00060883589 0.0013458437 -19.710175 0 12200 -19.710175 -19.710175 0.0005497526 6.3524605e-05 0.00021700486 0.0013687283 -19.710175 0 12300 -19.710175 -19.710175 1.6827174e-06 -6.6621887e-05 4.2407563e-05 2.9262477e-05 -19.710175 0 12378 -19.710175 -19.710175 0.00017260737 0.00034220187 -0.00012263685 0.00029825709 -19.710175 0 Loop time of 35.5254 on 1 procs for 626 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7101641149 -19.7101746165 -19.7101746165 Force two-norm initial, final = 0.0106594 1.98338e-06 Force max component initial, final = 0.00919339 1.43541e-06 Final line search alpha, max atom move = 1 1.43541e-06 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.815 | 34.815 | 34.815 | 0.0 | 98.00 Neigh | 0.045491 | 0.045491 | 0.045491 | 0.0 | 0.13 Comm | 0.18504 | 0.18504 | 0.18504 | 0.0 | 0.52 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.0012643 | 0.0012643 | 0.0012643 | 0.0 | 0.00 Other | | 0.4782 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134830 ave 134830 max 134830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134830 Ave neighs/atom = 1162.33 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 : 12378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12378 -19.712542 -19.712542 -2.8728925 2.0969081 -3.0343499 -7.6812356 -19.712542 0 12400 -19.712585 -19.712585 -0.055836054 -0.1315802 -0.099999345 0.064071388 -19.712585 0 12500 -19.71259 -19.71259 -0.036110168 0.087456487 -0.085245311 -0.11054168 -19.71259 0 12600 -19.71259 -19.71259 -0.010908296 -0.046052504 0.036120746 -0.022793132 -19.71259 0 12700 -19.71259 -19.71259 -0.065236153 -0.056988835 -0.09565906 -0.043060564 -19.71259 0 12800 -19.712591 -19.712591 -0.00055713532 -0.0007263959 -0.00090382614 -4.1183925e-05 -19.712591 0 12895 -19.712591 -19.712591 0.00066887637 0.00094506287 0.0020796638 -0.0010180976 -19.712591 0 Loop time of 29.0913 on 1 procs for 517 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7125424997 -19.7125905797 -19.7125905797 Force two-norm initial, final = 0.0363534 1.07599e-05 Force max component initial, final = 0.0322201 8.72286e-06 Final line search alpha, max atom move = 1 8.72286e-06 Iterations, force evaluations = 517 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.611 | 28.611 | 28.611 | 0.0 | 98.35 Neigh | 0.017171 | 0.017171 | 0.017171 | 0.0 | 0.06 Comm | 0.10126 | 0.10126 | 0.10126 | 0.0 | 0.35 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.00 Other | | 0.361 | | | 1.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134865 ave 134865 max 134865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134865 Ave neighs/atom = 1162.63 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 : 12895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12895 -19.716493 -19.716493 -4.7611916 3.5238856 -5.1881298 -12.619331 -19.716493 0 12900 -19.716561 -19.716561 6.1694959 16.042283 5.8400231 -3.3738183 -19.716561 0 13000 -19.716611 -19.716611 0.30571456 -0.10480718 0.53082009 0.49113078 -19.716611 0 13100 -19.716612 -19.716612 0.055464136 0.060640587 0.069717604 0.036034217 -19.716612 0 13200 -19.716613 -19.716613 0.0034132451 0.0016906823 0.01568043 -0.007131377 -19.716613 0 13300 -19.716613 -19.716613 0.002028177 -0.041986983 0.047083304 0.00098820986 -19.716613 0 13400 -19.716613 -19.716613 -0.0044332987 -0.013224824 -0.0025961062 0.0025210339 -19.716613 0 13500 -19.716613 -19.716613 0.0024439584 0.0047696776 9.1123155e-05 0.0024710746 -19.716613 0 13600 -19.716613 -19.716613 -1.3924435e-05 -1.2377004e-05 -2.1020962e-05 -8.3753384e-06 -19.716613 0 13700 -19.716613 -19.716613 -4.2544748e-05 -0.00015406605 -0.00019983557 0.00022626737 -19.716613 0 13800 -19.716613 -19.716613 -1.0776278e-06 -1.6716433e-06 -8.3883855e-07 -7.2240155e-07 -19.716613 0 13900 -19.716613 -19.716613 -1.5366395e-07 -6.7427005e-08 -9.3811158e-08 -2.997537e-07 -19.716613 0 13962 -19.716613 -19.716613 -2.9945363e-09 -1.1126514e-08 -1.0090566e-08 1.2233472e-08 -19.716613 0 Loop time of 60.4424 on 1 procs for 1067 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7164934633 -19.716613164 -19.716613164 Force two-norm initial, final = 0.0600163 1.33696e-10 Force max component initial, final = 0.0529293 5.13121e-11 Final line search alpha, max atom move = 0.5 2.56561e-11 Iterations, force evaluations = 1067 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.385 | 59.385 | 59.385 | 0.0 | 98.25 Neigh | 0.10349 | 0.10349 | 0.10349 | 0.0 | 0.17 Comm | 0.2542 | 0.2542 | 0.2542 | 0.0 | 0.42 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.00 Modify | 0.0021119 | 0.0021119 | 0.0021119 | 0.0 | 0.00 Other | | 0.6973 | | | 1.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134961 ave 134961 max 134961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134961 Ave neighs/atom = 1163.46 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 : 13962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13962 -19.721798 -19.721798 -6.3404683 5.0057562 -7.2826727 -16.744488 -19.721798 0 14000 -19.721993 -19.721993 -0.058769262 -0.0036048219 -0.23508229 0.062379327 -19.721993 0 14100 -19.722005 -19.722005 0.029795256 0.063690046 -0.004886272 0.030581994 -19.722005 0 14200 -19.722005 -19.722005 0.0052865884 0.0031130632 0.0050563758 0.0076903262 -19.722005 0 14300 -19.722005 -19.722005 -0.0029549428 -0.0064912877 -0.00051351149 -0.0018600291 -19.722005 0 14400 -19.722005 -19.722005 0.00056604838 0.00040215907 -3.7325667e-05 0.0013333117 -19.722005 0 14500 -19.722005 -19.722005 2.0273675e-06 5.2105394e-06 4.2918783e-06 -3.4203151e-06 -19.722005 0 14527 -19.722005 -19.722005 1.4862741e-05 5.5435347e-06 -2.5618733e-05 6.466342e-05 -19.722005 0 Loop time of 31.9024 on 1 procs for 565 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.72179787 -19.7220051518 -19.7220051518 Force two-norm initial, final = 0.0805615 2.93084e-07 Force max component initial, final = 0.0702216 2.71189e-07 Final line search alpha, max atom move = 1 2.71189e-07 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.209 | 31.209 | 31.209 | 0.0 | 97.83 Neigh | 0.11717 | 0.11717 | 0.11717 | 0.0 | 0.37 Comm | 0.12778 | 0.12778 | 0.12778 | 0.0 | 0.40 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.00 Other | | 0.4471 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134952 ave 134952 max 134952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134952 Ave neighs/atom = 1163.38 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 : 14527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14527 -19.728039 -19.728039 -7.2343332 6.7349879 -9.2560226 -19.181965 -19.728039 0 14600 -19.728307 -19.728307 0.10868689 -0.11532778 0.8576058 -0.41621736 -19.728307 0 14700 -19.728314 -19.728314 -0.19145378 0.14217566 -0.4387396 -0.27779741 -19.728314 0 14800 -19.728316 -19.728316 -0.031712604 0.047054666 0.038165493 -0.18035797 -19.728316 0 14900 -19.728317 -19.728317 -0.01873664 -0.064165166 0.070341291 -0.062386044 -19.728317 0 15000 -19.728317 -19.728317 0.0034234416 0.0028248518 0.0046253742 0.0028200988 -19.728317 0 15100 -19.728317 -19.728317 -0.0018008489 -0.0051048268 -0.0014245535 0.0011268337 -19.728317 0 15166 -19.728317 -19.728317 -0.00026258412 3.6703376e-05 0.00088126867 -0.0017057244 -19.728317 0 Loop time of 36.358 on 1 procs for 639 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.728039409 -19.7283173586 -19.7283173586 Force two-norm initial, final = 0.0949721 8.13408e-06 Force max component initial, final = 0.0804287 7.15232e-06 Final line search alpha, max atom move = 1 7.15232e-06 Iterations, force evaluations = 639 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.379 | 35.379 | 35.379 | 0.0 | 97.31 Neigh | 0.13262 | 0.13262 | 0.13262 | 0.0 | 0.36 Comm | 0.2379 | 0.2379 | 0.2379 | 0.0 | 0.65 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.00 Other | | 0.6071 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134946 ave 134946 max 134946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134946 Ave neighs/atom = 1163.33 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 : 15166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15166 -19.734488 -19.734488 -7.3572927 8.4503013 -11.069563 -19.452616 -19.734488 0 15200 -19.734744 -19.734744 -2.3500681 -6.2522954 3.0992651 -3.897174 -19.734744 0 15300 -19.734778 -19.734778 0.079728552 0.081382008 0.17090131 -0.013097663 -19.734778 0 15400 -19.734778 -19.734778 -0.0045335188 0.0091513591 -0.0060629019 -0.016689014 -19.734778 0 15500 -19.734779 -19.734779 -0.0062283574 0.0054021872 -0.012032998 -0.012054261 -19.734779 0 15600 -19.734779 -19.734779 0.0024331066 -0.0098987997 0.017626398 -0.00042827819 -19.734779 0 15700 -19.734779 -19.734779 0.00015137591 9.9962291e-05 0.00027792444 7.6241003e-05 -19.734779 0 15800 -19.734779 -19.734779 -2.384065e-06 -6.0059057e-06 2.0787976e-06 -3.225087e-06 -19.734779 0 15887 -19.734779 -19.734779 -4.7763397e-08 -5.1645924e-07 7.0877908e-07 -3.3561003e-07 -19.734779 0 Loop time of 41.0041 on 1 procs for 721 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7344875813 -19.7347785803 -19.7347785803 Force two-norm initial, final = 0.101562 9.13799e-09 Force max component initial, final = 0.0815463 2.971e-09 Final line search alpha, max atom move = 0.5 1.4855e-09 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.741 | 39.741 | 39.741 | 0.0 | 96.92 Neigh | 0.35552 | 0.35552 | 0.35552 | 0.0 | 0.87 Comm | 0.30092 | 0.30092 | 0.30092 | 0.0 | 0.73 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0014517 | 0.0014517 | 0.0014517 | 0.0 | 0.00 Other | | 0.6045 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134962 ave 134962 max 134962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134962 Ave neighs/atom = 1163.47 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 : 15887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15887 -19.739972 -19.739972 -6.1364889 10.314277 -12.467277 -16.256467 -19.739972 0 15900 -19.74015 -19.74015 -1.2006328 -3.8298697 -0.48411101 0.71208217 -19.74015 0 16000 -19.740187 -19.740187 -0.016823475 -0.021742939 -0.061459171 0.032731685 -19.740187 0 16100 -19.740188 -19.740188 0.091283687 0.090663733 0.19467119 -0.011483861 -19.740188 0 16200 -19.740188 -19.740188 -0.0010356735 -0.18649454 0.058984221 0.12440329 -19.740188 0 16300 -19.740188 -19.740188 0.0019562643 0.0024132243 0.00045312839 0.0030024404 -19.740188 0 16400 -19.740188 -19.740188 0.00028423336 0.00023903362 0.00018337868 0.00043028776 -19.740188 0 16500 -19.740188 -19.740188 1.5238073e-07 1.0892878e-07 -1.8965355e-07 5.3786695e-07 -19.740188 0 16600 -19.740188 -19.740188 -1.0247304e-07 -8.9539042e-08 -9.5203355e-08 -1.2267673e-07 -19.740188 0 16606 -19.740188 -19.740188 3.3166848e-10 2.5375597e-10 -1.5677489e-10 8.9802435e-10 -19.740188 0 Loop time of 40.8267 on 1 procs for 719 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7399720441 -19.7401883514 -19.7401883514 Force two-norm initial, final = 0.0971005 3.63095e-11 Force max component initial, final = 0.0681335 8.61492e-12 Final line search alpha, max atom move = 0.5 4.30746e-12 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.943 | 39.943 | 39.943 | 0.0 | 97.84 Neigh | 0.23041 | 0.23041 | 0.23041 | 0.0 | 0.56 Comm | 0.18028 | 0.18028 | 0.18028 | 0.0 | 0.44 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.0014539 | 0.0014539 | 0.0014539 | 0.0 | 0.00 Other | | 0.4708 | | | 1.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135106 ave 135106 max 135106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135106 Ave neighs/atom = 1164.71 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 : 16606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16606 -19.742878 -19.742878 -3.1494468 12.061717 -13.157373 -8.3526848 -19.742878 0 16700 -19.742971 -19.742971 -0.0038012385 -0.0057608545 -0.041574477 0.035931616 -19.742971 0 16800 -19.742971 -19.742971 0.20340298 0.15765123 0.18282295 0.26973477 -19.742971 0 16900 -19.742972 -19.742972 0.027987902 0.0546432 -0.0090565098 0.038377016 -19.742972 0 17000 -19.742972 -19.742972 -0.0041690012 0.0098115223 -0.00040681137 -0.021911715 -19.742972 0 17100 -19.742972 -19.742972 -0.040116477 -0.060615177 0.0045226659 -0.064256921 -19.742972 0 17200 -19.742972 -19.742972 -0.0040630848 -0.0059952581 -0.0019382823 -0.0042557139 -19.742972 0 17300 -19.742972 -19.742972 -3.3290812e-05 -0.00020005519 5.89123e-05 4.1270448e-05 -19.742972 0 17320 -19.742972 -19.742972 -7.021943e-06 -1.8014687e-05 8.2513724e-06 -1.1302515e-05 -19.742972 0 Loop time of 40.1885 on 1 procs for 714 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7428784764 -19.7429718638 -19.7429718638 Force two-norm initial, final = 0.0830237 1.94809e-07 Force max component initial, final = 0.0551352 7.54626e-08 Final line search alpha, max atom move = 0.5 3.77313e-08 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.387 | 39.387 | 39.387 | 0.0 | 98.00 Neigh | 0.13789 | 0.13789 | 0.13789 | 0.0 | 0.34 Comm | 0.073707 | 0.073707 | 0.073707 | 0.0 | 0.18 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.013219 | 0.013219 | 0.013219 | 0.0 | 0.03 Other | | 0.5767 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135143 ave 135143 max 135143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135143 Ave neighs/atom = 1165.03 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 : 17320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17320 -19.741464 -19.741464 1.7329694 13.315599 -12.814938 4.6982478 -19.741464 0 17400 -19.741548 -19.741548 0.072423049 -0.13055074 0.13664274 0.21117714 -19.741548 0 17500 -19.74155 -19.74155 -0.070285128 -0.062331835 0.015306617 -0.16383017 -19.74155 0 17600 -19.741551 -19.741551 0.018370142 0.028024316 0.016767673 0.010318437 -19.741551 0 17700 -19.741551 -19.741551 0.021757603 0.008706603 0.030957356 0.025608849 -19.741551 0 17800 -19.741551 -19.741551 0.0048201356 -0.0060869302 0.0079148422 0.012632495 -19.741551 0 17900 -19.741551 -19.741551 0.0046155766 -0.0018923105 0.01558311 0.00015592985 -19.741551 0 18000 -19.741551 -19.741551 0.0025461149 0.0046070869 0.002260079 0.000771179 -19.741551 0 18100 -19.741551 -19.741551 0.0019134643 0.0020956005 0.0017569399 0.0018878527 -19.741551 0 18200 -19.741551 -19.741551 0.0022575034 0.0020980998 0.0022039288 0.0024704816 -19.741551 0 18300 -19.741551 -19.741551 0.00099381762 0.00044789391 0.0012003488 0.0013332101 -19.741551 0 18377 -19.741551 -19.741551 -1.0894093e-09 -7.3247019e-08 1.8839015e-08 5.1139776e-08 -19.741551 0 Loop time of 59.6151 on 1 procs for 1057 steps with 116 atoms 33.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7414642236 -19.7415511917 -19.7415511917 Force two-norm initial, final = 0.0803465 5.98305e-08 Force max component initial, final = 0.0557935 1.2797e-08 Final line search alpha, max atom move = 0.5 6.39849e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.291 | 58.291 | 58.291 | 0.0 | 97.78 Neigh | 0.086846 | 0.086846 | 0.086846 | 0.0 | 0.15 Comm | 0.30656 | 0.30656 | 0.30656 | 0.0 | 0.51 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.0021174 | 0.0021174 | 0.0021174 | 0.0 | 0.00 Other | | 0.9284 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135139 ave 135139 max 135139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135139 Ave neighs/atom = 1164.99 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 : 18377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18377 -19.734621 -19.734621 8.0345637 13.644253 -11.385195 21.844633 -19.734621 0 18400 -19.734973 -19.734973 0.47474631 0.91181495 0.58416259 -0.071738609 -19.734973 0 18500 -19.735023 -19.735023 -0.032500857 -0.0148529 -0.032942422 -0.049707248 -19.735023 0 18600 -19.735024 -19.735024 0.00032244376 -0.065246523 0.035110397 0.031103457 -19.735024 0 18700 -19.735024 -19.735024 -0.018685637 0.0010311194 -0.024563815 -0.032524215 -19.735024 0 18800 -19.735024 -19.735024 0.0371454 0.070810179 -0.011186573 0.051812595 -19.735024 0 18900 -19.735025 -19.735025 -0.019412047 -0.045148762 -0.017384182 0.0042968046 -19.735025 0 19000 -19.735025 -19.735025 -0.0071837037 0.0046729358 -0.015620687 -0.010603359 -19.735025 0 19100 -19.735025 -19.735025 0.00050389253 -0.0013821462 0.001161139 0.0017326848 -19.735025 0 19200 -19.735025 -19.735025 0.00094919215 0.0038357382 9.1781145e-05 -0.0010799428 -19.735025 0 19300 -19.735025 -19.735025 3.5171744e-05 4.2025147e-05 2.914286e-05 3.4347226e-05 -19.735025 0 19380 -19.735025 -19.735025 9.4158288e-06 -1.2505097e-06 8.7875344e-06 2.0710462e-05 -19.735025 0 Loop time of 56.9999 on 1 procs for 1003 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7346207736 -19.7350246667 -19.7350246667 Force two-norm initial, final = 0.119722 9.92716e-08 Force max component initial, final = 0.0915348 8.67762e-08 Final line search alpha, max atom move = 1 8.67762e-08 Iterations, force evaluations = 1003 2005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.638 | 55.638 | 55.638 | 0.0 | 97.61 Neigh | 0.26441 | 0.26441 | 0.26441 | 0.0 | 0.46 Comm | 0.34179 | 0.34179 | 0.34179 | 0.0 | 0.60 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.0020256 | 0.0020256 | 0.0020256 | 0.0 | 0.00 Other | | 0.7536 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134997 ave 134997 max 134997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134997 Ave neighs/atom = 1163.77 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 : 19380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19380 -19.722638 -19.722638 14.419222 12.574618 -9.0771325 39.76018 -19.722638 0 19400 -19.72355 -19.72355 -1.2540901 -2.4973682 1.4618413 -2.7267436 -19.72355 0 19500 -19.723697 -19.723697 -0.10638948 -0.092643588 -0.1781581 -0.048366757 -19.723697 0 19600 -19.723699 -19.723699 -0.13288731 -0.12470765 -0.020761481 -0.25319279 -19.723699 0 19700 -19.723701 -19.723701 -0.00033541263 0.21589257 -0.086038672 -0.13086014 -19.723701 0 19800 -19.723701 -19.723701 -0.00046136393 -0.004106644 -0.012478255 0.015200808 -19.723701 0 19900 -19.723701 -19.723701 -0.021844463 -0.050978462 -0.039823089 0.025268161 -19.723701 0 20000 -19.723701 -19.723701 -0.00062454742 -0.00097393834 -0.00073177226 -0.00016793167 -19.723701 0 20100 -19.723701 -19.723701 4.2664098e-05 -7.9782808e-05 -0.00090339368 0.0011111688 -19.723701 0 20112 -19.723701 -19.723701 -2.7393635e-07 -1.8400592e-06 6.559243e-06 -5.5409928e-06 -19.723701 0 Loop time of 41.6333 on 1 procs for 732 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7226375486 -19.7237008478 -19.7237008478 Force two-norm initial, final = 0.182038 4.47005e-07 Force max component initial, final = 0.16664 8.48287e-08 Final line search alpha, max atom move = 0.5 4.24144e-08 Iterations, force evaluations = 732 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.53 | 40.53 | 40.53 | 0.0 | 97.35 Neigh | 0.26649 | 0.26649 | 0.26649 | 0.0 | 0.64 Comm | 0.2511 | 0.2511 | 0.2511 | 0.0 | 0.60 Output | 0.020448 | 0.020448 | 0.020448 | 0.0 | 0.05 Modify | 0.0014675 | 0.0014675 | 0.0014675 | 0.0 | 0.00 Other | | 0.564 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134899 ave 134899 max 134899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134899 Ave neighs/atom = 1162.92 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20112 -19.707171 -19.707171 19.362218 10.224391 -6.513943 54.376208 -19.707171 0 20200 -19.708932 -19.708932 -2.5923195 -2.8336004 -2.4538838 -2.4894743 -19.708932 0 20300 -19.708968 -19.708968 0.11357225 0.049506648 0.13511636 0.15609374 -19.708968 0 20400 -19.708968 -19.708968 -0.12495112 -0.035670352 -0.14319307 -0.19598993 -19.708968 0 20500 -19.708969 -19.708969 0.070448502 -0.10290921 0.19682384 0.11743088 -19.708969 0 20600 -19.708969 -19.708969 0.0012882672 -0.013035421 -0.056603932 0.073504155 -19.708969 0 20700 -19.708969 -19.708969 0.0020230295 0.016847878 0.0129104 -0.02368919 -19.708969 0 20800 -19.708969 -19.708969 -0.0075119092 -0.0043397079 -0.01839647 0.00020045061 -19.708969 0 20900 -19.708969 -19.708969 0.00050238653 0.00028382439 -8.5834647e-05 0.0013091699 -19.708969 0 21000 -19.708969 -19.708969 -8.8332123e-06 -1.9274702e-05 -1.5299045e-05 8.0741096e-06 -19.708969 0 21100 -19.708969 -19.708969 -1.0253218e-06 -6.3019047e-07 -4.789868e-07 -1.966788e-06 -19.708969 0 21168 -19.708969 -19.708969 6.8997201e-10 1.0387849e-07 3.3759131e-08 -1.355677e-07 -19.708969 0 Loop time of 59.7677 on 1 procs for 1056 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7071713105 -19.7089689098 -19.7089689098 Force two-norm initial, final = 0.237822 8.01275e-10 Force max component initial, final = 0.227982 5.68322e-10 Final line search alpha, max atom move = 0.5 2.84161e-10 Iterations, force evaluations = 1056 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.087 | 58.087 | 58.087 | 0.0 | 97.19 Neigh | 0.45773 | 0.45773 | 0.45773 | 0.0 | 0.77 Comm | 0.37765 | 0.37765 | 0.37765 | 0.0 | 0.63 Output | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.00 Modify | 0.0020974 | 0.0020974 | 0.0020974 | 0.0 | 0.00 Other | | 0.8428 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134843 ave 134843 max 134843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134843 Ave neighs/atom = 1162.44 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 : 21168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21168 -19.69032 -19.69032 21.967911 7.1180113 -4.3113651 63.097087 -19.69032 0 21200 -19.692409 -19.692409 1.4514831 -0.7420428 10.71008 -5.6135874 -19.692409 0 21300 -19.692607 -19.692607 0.049277241 -0.4852707 0.16881202 0.46429041 -19.692607 0 21400 -19.692607 -19.692607 0.023441311 -0.013091996 0.034589363 0.048826566 -19.692607 0 21500 -19.692607 -19.692607 0.0029851728 -0.0021892348 8.5810387e-05 0.011058943 -19.692607 0 21600 -19.692608 -19.692608 -0.0011156311 -0.0049933246 -0.013473995 0.015120427 -19.692608 0 21700 -19.692608 -19.692608 0.0041882804 0.0031459315 0.0045842595 0.0048346502 -19.692608 0 21800 -19.692608 -19.692608 0.00016343788 -0.00013090748 -0.00088381967 0.0015050408 -19.692608 0 21900 -19.692608 -19.692608 -4.8787303e-05 -0.00060175605 -0.00020712434 0.00066251848 -19.692608 0 22000 -19.692608 -19.692608 -2.077552e-05 -1.5779668e-05 -1.4142118e-05 -3.2404773e-05 -19.692608 0 22100 -19.692608 -19.692608 -1.4868355e-07 8.1989047e-07 3.0738645e-07 -1.5733276e-06 -19.692608 0 22200 -19.692608 -19.692608 1.9379899e-06 1.5158819e-06 1.934513e-06 2.3635747e-06 -19.692608 0 22263 -19.692608 -19.692608 7.5665472e-09 -6.6389838e-08 -3.4844418e-08 1.239339e-07 -19.692608 0 Loop time of 61.7086 on 1 procs for 1095 steps with 116 atoms 33.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6903202828 -19.6926075189 -19.6926075189 Force two-norm initial, final = 0.271774 6.40329e-10 Force max component initial, final = 0.264679 5.1982e-10 Final line search alpha, max atom move = 1 5.1982e-10 Iterations, force evaluations = 1095 2187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.124 | 60.124 | 60.124 | 0.0 | 97.43 Neigh | 0.188 | 0.188 | 0.188 | 0.0 | 0.30 Comm | 0.43235 | 0.43235 | 0.43235 | 0.0 | 0.70 Output | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.00 Modify | 0.0022664 | 0.0022664 | 0.0022664 | 0.0 | 0.00 Other | | 0.9615 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134733 ave 134733 max 134733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134733 Ave neighs/atom = 1161.49 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22263 -19.673731 -19.673731 22.528732 4.1534499 -2.5653685 65.998115 -19.673731 0 22300 -19.675959 -19.675959 2.9895107 -1.1619162 4.5571349 5.5733135 -19.675959 0 22400 -19.676118 -19.676118 0.22210412 0.21031038 0.24419495 0.21180705 -19.676118 0 22500 -19.676142 -19.676142 0.16126389 0.1544335 0.27009627 0.059261911 -19.676142 0 22600 -19.676143 -19.676143 -0.07793984 -0.0076352836 -0.10145474 -0.1247295 -19.676143 0 22700 -19.676144 -19.676144 0.030794442 0.12416901 0.044383998 -0.076169684 -19.676144 0 22800 -19.676144 -19.676144 0.014678887 0.010204178 0.0088288994 0.025003585 -19.676144 0 22900 -19.676144 -19.676144 -4.0523918e-05 -0.0099553698 0.0048866966 0.0049471015 -19.676144 0 23000 -19.676144 -19.676144 -0.004711063 -0.0087914287 -0.0072212461 0.0018794858 -19.676144 0 23100 -19.676144 -19.676144 -0.00074834505 -0.00058284427 -0.00073669612 -0.00092549476 -19.676144 0 23200 -19.676144 -19.676144 -0.00044060961 -0.00024190599 -7.2876382e-05 -0.0010070465 -19.676144 0 23300 -19.676144 -19.676144 2.0091003e-06 2.6371613e-05 2.4472346e-05 -4.4816658e-05 -19.676144 0 23400 -19.676144 -19.676144 2.6913338e-05 -2.524484e-05 8.7822961e-05 1.8161892e-05 -19.676144 0 23500 -19.676144 -19.676144 1.5293508e-06 -4.4874043e-06 7.7508657e-06 1.3245909e-06 -19.676144 0 23600 -19.676144 -19.676144 1.8216248e-07 1.3288134e-07 2.7217946e-07 1.4142664e-07 -19.676144 0 23697 -19.676144 -19.676144 -5.8706165e-08 -1.0375923e-07 -7.5786301e-09 -6.4780632e-08 -19.676144 0 Loop time of 80.7011 on 1 procs for 1434 steps with 116 atoms 33.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6737307866 -19.6761436172 -19.6761436172 Force two-norm initial, final = 0.28264 5.15817e-10 Force max component initial, final = 0.277012 4.35831e-10 Final line search alpha, max atom move = 1 4.35831e-10 Iterations, force evaluations = 1434 2865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.366 | 78.366 | 78.366 | 0.0 | 97.11 Neigh | 0.62929 | 0.62929 | 0.62929 | 0.0 | 0.78 Comm | 0.51887 | 0.51887 | 0.51887 | 0.0 | 0.64 Output | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.00 Modify | 0.0028417 | 0.0028417 | 0.0028417 | 0.0 | 0.00 Other | | 1.183 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134637 ave 134637 max 134637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134637 Ave neighs/atom = 1160.66 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23697 -19.658346 -19.658346 21.48342 1.5944905 -1.4394294 64.295199 -19.658346 0 23700 -19.658508 -19.658508 12.602267 7.2032851 7.0418728 23.561644 -19.658508 0 23800 -19.66058 -19.66058 -1.4396227 -1.6310079 -0.44954082 -2.2383193 -19.66058 0 23900 -19.660592 -19.660592 0.12931965 0.3394583 0.081792184 -0.033291552 -19.660592 0 24000 -19.660593 -19.660593 -0.03255102 -0.017574296 -0.055272478 -0.024806285 -19.660593 0 24100 -19.660593 -19.660593 0.017417552 0.016493222 0.018010839 0.017748597 -19.660593 0 24200 -19.660593 -19.660593 0.0077630169 0.0098927874 0.008761824 0.0046344392 -19.660593 0 24300 -19.660593 -19.660593 0.00056260422 0.0012415741 0.0012685544 -0.00082231587 -19.660593 0 24400 -19.660593 -19.660593 -3.7348244e-05 -2.9953696e-05 -3.0953145e-05 -5.1137892e-05 -19.660593 0 24500 -19.660593 -19.660593 -8.2476954e-05 -0.00012924345 -8.2371443e-05 -3.5815963e-05 -19.660593 0 24600 -19.660593 -19.660593 -7.8622098e-08 2.1853767e-07 -2.1811962e-06 1.7267922e-06 -19.660593 0 24700 -19.660593 -19.660593 6.3731526e-08 1.6529796e-08 5.9591596e-08 1.1507319e-07 -19.660593 0 24711 -19.660593 -19.660593 -8.4014453e-09 -7.4831297e-08 -3.1913795e-08 8.1540757e-08 -19.660593 0 Loop time of 57.8793 on 1 procs for 1014 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6583463404 -19.6605925648 -19.6605925648 Force two-norm initial, final = 0.274785 4.84874e-10 Force max component initial, final = 0.270035 3.42446e-10 Final line search alpha, max atom move = 1 3.42446e-10 Iterations, force evaluations = 1014 2025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.257 | 56.257 | 56.257 | 0.0 | 97.20 Neigh | 0.48428 | 0.48428 | 0.48428 | 0.0 | 0.84 Comm | 0.46496 | 0.46496 | 0.46496 | 0.0 | 0.80 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0020628 | 0.0020628 | 0.0020628 | 0.0 | 0.00 Other | | 0.6703 | | | 1.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134549 ave 134549 max 134549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134549 Ave neighs/atom = 1159.91 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 : 24711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24711 -19.644592 -19.644592 19.563009 -0.22017896 -0.75615435 59.665359 -19.644592 0 24800 -19.646477 -19.646477 -0.29492425 -3.2109534 0.53523177 1.7909489 -19.646477 0 24900 -19.646511 -19.646511 -0.12978995 -0.078139607 0.0804802 -0.39171045 -19.646511 0 25000 -19.646512 -19.646512 -0.00050644569 0.018617168 0.01791932 -0.038055825 -19.646512 0 25100 -19.646512 -19.646512 -0.042828597 -0.043677571 -0.031082632 -0.05372559 -19.646512 0 25200 -19.646512 -19.646512 -0.001406768 -0.00095058182 -0.0015091831 -0.0017605392 -19.646512 0 25300 -19.646512 -19.646512 0.00022887774 0.00086444417 0.00022654109 -0.00040435203 -19.646512 0 25400 -19.646512 -19.646512 4.7380791e-05 5.8373389e-05 2.6275077e-05 5.7493908e-05 -19.646512 0 25500 -19.646512 -19.646512 -1.4221153e-07 -2.4848161e-05 -2.2834211e-05 4.7255737e-05 -19.646512 0 25508 -19.646512 -19.646512 2.006016e-07 5.9554119e-05 -2.5418477e-05 -3.3533837e-05 -19.646512 0 Loop time of 45.1428 on 1 procs for 797 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6445922212 -19.6465118273 -19.6465118273 Force two-norm initial, final = 0.25491 3.07104e-07 Force max component initial, final = 0.250747 2.50455e-07 Final line search alpha, max atom move = 1 2.50455e-07 Iterations, force evaluations = 797 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.996 | 43.996 | 43.996 | 0.0 | 97.46 Neigh | 0.38601 | 0.38601 | 0.38601 | 0.0 | 0.86 Comm | 0.29984 | 0.29984 | 0.29984 | 0.0 | 0.66 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0015855 | 0.0015855 | 0.0015855 | 0.0 | 0.00 Other | | 0.4594 | | | 1.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134520 ave 134520 max 134520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134520 Ave neighs/atom = 1159.66 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25508 -19.632601 -19.632601 17.275404 -1.3562337 -0.33105885 53.513505 -19.632601 0 25600 -19.634128 -19.634128 0.6105758 0.52863551 0.9085066 0.39458529 -19.634128 0 25700 -19.634143 -19.634143 0.040349225 0.18653761 -0.23194215 0.16645222 -19.634143 0 25800 -19.634143 -19.634143 0.047893715 0.014413757 -0.0016774691 0.13094486 -19.634143 0 25900 -19.634143 -19.634143 -0.011878644 -0.0096482871 -0.0095158815 -0.016471762 -19.634143 0 26000 -19.634143 -19.634143 -0.062517365 -0.0481972 -0.047450474 -0.091904421 -19.634143 0 26100 -19.634143 -19.634143 -0.0041200409 -0.002567996 -0.0026460179 -0.0071461089 -19.634143 0 26200 -19.634143 -19.634143 -0.00028190027 -0.00042494222 -0.00041843564 -2.3229613e-06 -19.634143 0 26217 -19.634143 -19.634143 1.6626863e-06 4.6270323e-05 4.8731897e-05 -9.0014161e-05 -19.634143 0 Loop time of 40.0995 on 1 procs for 709 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6326009791 -19.6341430494 -19.6341430494 Force two-norm initial, final = 0.228707 6.35797e-07 Force max component initial, final = 0.225029 3.78511e-07 Final line search alpha, max atom move = 0.5 1.89255e-07 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.895 | 38.895 | 38.895 | 0.0 | 97.00 Neigh | 0.46282 | 0.46282 | 0.46282 | 0.0 | 1.15 Comm | 0.18774 | 0.18774 | 0.18774 | 0.0 | 0.47 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0013998 | 0.0013998 | 0.0013998 | 0.0 | 0.00 Other | | 0.5527 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134438 ave 134438 max 134438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134438 Ave neighs/atom = 1158.95 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26217 -19.622365 -19.622365 14.786639 -2.0238084 -0.10292112 46.486646 -19.622365 0 26300 -19.6235 -19.6235 -2.0943482 -0.34780283 -3.1096663 -2.8255756 -19.6235 0 26400 -19.623539 -19.623539 0.024758464 0.11543031 -0.074245374 0.033090453 -19.623539 0 26500 -19.623539 -19.623539 -0.020797426 0.046830892 -0.10262019 -0.0066029821 -19.623539 0 26600 -19.62354 -19.62354 0.01448432 -0.0010875091 0.020552283 0.023988187 -19.62354 0 26700 -19.62354 -19.62354 0.045673785 0.067779151 0.0048141214 0.064428082 -19.62354 0 26800 -19.62354 -19.62354 0.00029545362 0.00067461036 0.00015193044 5.982007e-05 -19.62354 0 26900 -19.62354 -19.62354 -7.5925846e-06 -3.6305309e-05 1.487261e-05 -1.3450545e-06 -19.62354 0 26922 -19.62354 -19.62354 7.4275901e-07 -1.7536318e-05 1.493778e-06 1.8270817e-05 -19.62354 0 Loop time of 40.1241 on 1 procs for 705 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6223651402 -19.623539696 -19.623539696 Force two-norm initial, final = 0.198835 1.32462e-07 Force max component initial, final = 0.195588 7.68723e-08 Final line search alpha, max atom move = 0.5 3.84362e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.985 | 38.985 | 38.985 | 0.0 | 97.16 Neigh | 0.32282 | 0.32282 | 0.32282 | 0.0 | 0.80 Comm | 0.29209 | 0.29209 | 0.29209 | 0.0 | 0.73 Output | 0.028299 | 0.028299 | 0.028299 | 0.0 | 0.07 Modify | 0.0014145 | 0.0014145 | 0.0014145 | 0.0 | 0.00 Other | | 0.4947 | | | 1.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134342 ave 134342 max 134342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134342 Ave neighs/atom = 1158.12 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26922 -19.613807 -19.613807 12.340735 -2.289156 0.0029266231 39.308434 -19.613807 0 27000 -19.614636 -19.614636 -0.82787968 -0.58859959 -0.35980303 -1.5352364 -19.614636 0 27100 -19.614657 -19.614657 -0.26333485 -0.053650047 -0.32339649 -0.41295802 -19.614657 0 27200 -19.614657 -19.614657 -0.069558349 -0.040656826 -0.11876468 -0.049253536 -19.614657 0 27300 -19.614658 -19.614658 0.023930007 0.016356696 0.12890923 -0.073475904 -19.614658 0 27400 -19.614658 -19.614658 0.0050365545 0.0019207424 0.01540903 -0.0022201093 -19.614658 0 27500 -19.614658 -19.614658 0.00075008151 0.0016653046 0.0034190227 -0.0028340828 -19.614658 0 27600 -19.614658 -19.614658 -0.00064811713 -0.0002334421 -0.0010253486 -0.00068556064 -19.614658 0 27700 -19.614658 -19.614658 0.00028947518 0.00056232761 -0.00028267432 0.00058877225 -19.614658 0 27800 -19.614658 -19.614658 -4.876636e-05 -3.0073718e-05 -3.6838136e-05 -7.9387227e-05 -19.614658 0 27835 -19.614658 -19.614658 -1.2726917e-06 -1.0856398e-06 -1.1351936e-06 -1.5972418e-06 -19.614658 0 Loop time of 51.8316 on 1 procs for 913 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6138073597 -19.6146580475 -19.6146580475 Force two-norm initial, final = 0.168287 1.07592e-08 Force max component initial, final = 0.165468 6.72357e-09 Final line search alpha, max atom move = 1 6.72357e-09 Iterations, force evaluations = 913 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.554 | 50.554 | 50.554 | 0.0 | 97.54 Neigh | 0.47108 | 0.47108 | 0.47108 | 0.0 | 0.91 Comm | 0.25738 | 0.25738 | 0.25738 | 0.0 | 0.50 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.010207 | 0.010207 | 0.010207 | 0.0 | 0.02 Other | | 0.5384 | | | 1.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134246 ave 134246 max 134246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134246 Ave neighs/atom = 1157.29 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 : 27835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27835 -19.606836 -19.606836 10.024694 -2.2494371 0.050248127 32.273272 -19.606836 0 27900 -19.607406 -19.607406 0.060478957 0.086269714 0.22260405 -0.12743689 -19.607406 0 28000 -19.607417 -19.607417 -0.013872591 -0.11251894 0.12940879 -0.058507617 -19.607417 0 28100 -19.607417 -19.607417 0.098691857 0.16401072 0.035072507 0.096992348 -19.607417 0 28200 -19.607418 -19.607418 0.15827225 0.37355146 0.060006324 0.041258967 -19.607418 0 28300 -19.607418 -19.607418 0.0093177753 0.01000887 0.0067224422 0.011222014 -19.607418 0 28400 -19.607418 -19.607418 0.02527986 0.057318138 0.0095396244 0.0089818193 -19.607418 0 28500 -19.607418 -19.607418 0.004229012 0.0021341472 0.010038713 0.00051417637 -19.607418 0 28600 -19.607418 -19.607418 -1.020971e-05 0.00048383149 0.00017404715 -0.00068850777 -19.607418 0 28672 -19.607418 -19.607418 -1.6837918e-05 -7.3148261e-05 0.00010824345 -8.5608946e-05 -19.607418 0 Loop time of 47.4019 on 1 procs for 837 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.606836245 -19.6074180503 -19.6074180503 Force two-norm initial, final = 0.138291 7.13586e-07 Force max component initial, final = 0.135912 4.55989e-07 Final line search alpha, max atom move = 1 4.55989e-07 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.117 | 46.117 | 46.117 | 0.0 | 97.29 Neigh | 0.22714 | 0.22714 | 0.22714 | 0.0 | 0.48 Comm | 0.29437 | 0.29437 | 0.29437 | 0.0 | 0.62 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0017259 | 0.0017259 | 0.0017259 | 0.0 | 0.00 Other | | 0.7617 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134270 ave 134270 max 134270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134270 Ave neighs/atom = 1157.5 Neighbor list builds = 35 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28672 -19.601361 -19.601361 7.8997822 -1.9253677 0.090653586 25.534061 -19.601361 0 28700 -19.601697 -19.601697 -0.30690281 -0.5941485 -0.29861053 -0.027949416 -19.601697 0 28800 -19.60173 -19.60173 0.22777914 -0.15784113 0.33978057 0.50139796 -19.60173 0 28900 -19.601731 -19.601731 0.046813597 0.11675524 0.028297759 -0.0046122125 -19.601731 0 29000 -19.601731 -19.601731 0.0061406785 0.0030937929 -0.00046344641 0.015791689 -19.601731 0 29100 -19.601731 -19.601731 0.0019396068 0.0047087357 0.0023729772 -0.0012628926 -19.601731 0 29200 -19.601731 -19.601731 -0.0017910425 -0.00033663565 -0.0056026711 0.00056617917 -19.601731 0 29300 -19.601731 -19.601731 0.00018304845 0.00073646695 -8.8265625e-05 -9.9055976e-05 -19.601731 0 29378 -19.601731 -19.601731 9.3213127e-08 5.620212e-07 -5.4695875e-08 -2.2768594e-07 -19.601731 0 Loop time of 39.7808 on 1 procs for 706 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.601361256 -19.6017309381 -19.6017309381 Force two-norm initial, final = 0.109469 3.95718e-07 Force max component initial, final = 0.10757 8.68389e-08 Final line search alpha, max atom move = 0.5 4.34195e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.672 | 38.672 | 38.672 | 0.0 | 97.21 Neigh | 0.18203 | 0.18203 | 0.18203 | 0.0 | 0.46 Comm | 0.34259 | 0.34259 | 0.34259 | 0.0 | 0.86 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0014193 | 0.0014193 | 0.0014193 | 0.0 | 0.00 Other | | 0.5821 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134217 ave 134217 max 134217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134217 Ave neighs/atom = 1157.04 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29378 -19.597307 -19.597307 5.7870451 -1.5630922 0.065163747 18.859064 -19.597307 0 29400 -19.597484 -19.597484 -0.53600464 -2.1931685 -0.78041994 1.3655745 -19.597484 0 29500 -19.597514 -19.597514 0.46696611 0.61723541 0.74700416 0.036658755 -19.597514 0 29600 -19.597515 -19.597515 -0.038144067 -0.069746192 0.016714298 -0.061400306 -19.597515 0 29700 -19.597515 -19.597515 -0.035041301 -0.019294724 -0.040539233 -0.045289946 -19.597515 0 29800 -19.597516 -19.597516 -0.028484834 -0.049726631 0.0012806635 -0.037008535 -19.597516 0 29900 -19.597516 -19.597516 -0.0019744664 -0.00091406256 -0.0015699942 -0.0034393425 -19.597516 0 30000 -19.597516 -19.597516 -0.00018132636 0.00061961704 0.00077788666 -0.0019414828 -19.597516 0 30100 -19.597516 -19.597516 6.3871249e-05 -0.00091487417 0.00066267068 0.00044381723 -19.597516 0 30200 -19.597516 -19.597516 -2.7119948e-05 0.00089340997 -0.00068069089 -0.00029407892 -19.597516 0 30220 -19.597516 -19.597516 -0.00034787057 -0.00032603299 4.4078129e-05 -0.00076165684 -19.597516 0 Loop time of 47.4558 on 1 procs for 842 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5973072419 -19.5975156759 -19.5975156759 Force two-norm initial, final = 0.0809302 3.50635e-06 Force max component initial, final = 0.0794723 3.20965e-06 Final line search alpha, max atom move = 1 3.20965e-06 Iterations, force evaluations = 842 1683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.414 | 46.414 | 46.414 | 0.0 | 97.80 Neigh | 0.074764 | 0.074764 | 0.074764 | 0.0 | 0.16 Comm | 0.2843 | 0.2843 | 0.2843 | 0.0 | 0.60 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0016882 | 0.0016882 | 0.0016882 | 0.0 | 0.00 Other | | 0.6808 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134242 ave 134242 max 134242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134242 Ave neighs/atom = 1157.26 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30220 -19.594609 -19.594609 3.8159797 -1.1281717 0.054589648 12.521521 -19.594609 0 30300 -19.594701 -19.594701 -0.13196253 -0.03918488 -0.12904013 -0.22766259 -19.594701 0 30400 -19.594704 -19.594704 -0.020937673 0.0055486822 -0.015084575 -0.053277126 -19.594704 0 30500 -19.594706 -19.594706 -0.030453701 -0.08857581 -0.073662966 0.070877671 -19.594706 0 30600 -19.594706 -19.594706 0.0016715914 -0.00012068628 0.0021123787 0.0030230816 -19.594706 0 30700 -19.594706 -19.594706 0.00068864635 -0.0021767608 0.0048442878 -0.00060158796 -19.594706 0 30800 -19.594706 -19.594706 -0.00018842785 -9.5994696e-05 -0.00028535736 -0.00018393149 -19.594706 0 30900 -19.594706 -19.594706 4.4412637e-06 3.6322963e-07 6.3348618e-06 6.6256995e-06 -19.594706 0 30952 -19.594706 -19.594706 -1.4066159e-09 -2.4026628e-07 1.6603305e-07 7.0013384e-08 -19.594706 0 Loop time of 40.9193 on 1 procs for 732 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.594608628 -19.594705554 -19.594705554 Force two-norm initial, final = 0.0538014 5.11914e-09 Force max component initial, final = 0.0527774 1.21066e-09 Final line search alpha, max atom move = 0.5 6.05332e-10 Iterations, force evaluations = 732 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.075 | 40.075 | 40.075 | 0.0 | 97.94 Neigh | 0.11912 | 0.11912 | 0.11912 | 0.0 | 0.29 Comm | 0.18428 | 0.18428 | 0.18428 | 0.0 | 0.45 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.022124 | 0.022124 | 0.022124 | 0.0 | 0.05 Other | | 0.519 | | | 1.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134289 ave 134289 max 134289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134289 Ave neighs/atom = 1157.66 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 : 30952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30952 -19.593222 -19.593222 1.9871763 -0.52318713 0.039854122 6.444862 -19.593222 0 31000 -19.593252 -19.593252 -0.014902878 0.76398183 -0.32502218 -0.48366829 -19.593252 0 31100 -19.593253 -19.593253 -0.13512642 -0.046108277 -0.14029942 -0.21897158 -19.593253 0 31200 -19.593253 -19.593253 0.0054359057 -0.0091977149 0.011598558 0.013906874 -19.593253 0 31300 -19.593253 -19.593253 0.00030977167 -0.00083848345 0.0071205526 -0.0053527542 -19.593253 0 31400 -19.593253 -19.593253 -0.0010584405 -0.001095472 -0.001664533 -0.00041531642 -19.593253 0 31480 -19.593253 -19.593253 -2.0831197e-05 1.3925657e-05 -1.1722573e-05 -6.4696676e-05 -19.593253 0 Loop time of 29.6338 on 1 procs for 528 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5932224429 -19.5932530948 -19.5932530948 Force two-norm initial, final = 0.0277461 1.04777e-06 Force max component initial, final = 0.0271686 2.72733e-07 Final line search alpha, max atom move = 1 2.72733e-07 Iterations, force evaluations = 528 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.952 | 28.952 | 28.952 | 0.0 | 97.70 Neigh | 0.026268 | 0.026268 | 0.026268 | 0.0 | 0.09 Comm | 0.094208 | 0.094208 | 0.094208 | 0.0 | 0.32 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.00 Other | | 0.5605 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134281 ave 134281 max 134281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134281 Ave neighs/atom = 1157.59 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 : 31480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31480 -19.593129 -19.593129 0.15838735 -0.047270116 -0.011426364 0.53385853 -19.593129 0 31500 -19.593135 -19.593135 0.020653679 -0.13189217 0.015379307 0.1784739 -19.593135 0 31600 -19.593135 -19.593135 -0.091451896 -0.11482587 -0.098013495 -0.061516319 -19.593135 0 31700 -19.593135 -19.593135 0.026135162 -0.015678406 -0.023344183 0.11742807 -19.593135 0 31800 -19.593136 -19.593136 0.010328415 0.018810049 0.041061037 -0.02888584 -19.593136 0 31900 -19.593136 -19.593136 -0.013746293 -0.03330273 -0.0058557418 -0.0020804062 -19.593136 0 32000 -19.593136 -19.593136 -0.0038588852 -0.0030552881 -0.0058308149 -0.0026905524 -19.593136 0 32100 -19.593136 -19.593136 -0.00032691197 0.0010249257 -0.0025169364 0.00051127472 -19.593136 0 32200 -19.593136 -19.593136 0.00035063397 0.00092126687 0.00069088314 -0.0005602481 -19.593136 0 32300 -19.593136 -19.593136 -0.00081044438 -0.00088095028 -0.00085289713 -0.00069748574 -19.593136 0 32400 -19.593136 -19.593136 0.00034638505 3.6410977e-05 7.7079054e-05 0.00092566511 -19.593136 0 32500 -19.593136 -19.593136 7.2779049e-05 0.00033965631 0.00018944887 -0.00031076803 -19.593136 0 32535 -19.593136 -19.593136 -1.1342528e-05 -9.5137112e-07 -1.9037392e-06 -3.1172475e-05 -19.593136 0 Loop time of 58.6342 on 1 procs for 1055 steps with 116 atoms 33.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5931292776 -19.5931358347 -19.5931358347 Force two-norm initial, final = 0.00326861 2.75418e-07 Force max component initial, final = 0.00225068 1.31419e-07 Final line search alpha, max atom move = 0.5 6.57097e-08 Iterations, force evaluations = 1055 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.527 | 57.527 | 57.527 | 0.0 | 98.11 Neigh | 0.0046349 | 0.0046349 | 0.0046349 | 0.0 | 0.01 Comm | 0.2219 | 0.2219 | 0.2219 | 0.0 | 0.38 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.02577 | 0.02577 | 0.02577 | 0.0 | 0.04 Other | | 0.8546 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134321 ave 134321 max 134321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134321 Ave neighs/atom = 1157.94 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 : 32535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32535 -19.594328 -19.594328 -1.5989489 0.47052136 -0.064361612 -5.2030063 -19.594328 0 32600 -19.594349 -19.594349 -0.061186981 -0.31270659 0.11745449 0.011691155 -19.594349 0 32700 -19.59435 -19.59435 -0.041579734 -0.1334312 -0.024875822 0.033567818 -19.59435 0 32800 -19.594351 -19.594351 -0.038675608 -0.0060064582 -0.1005833 -0.0094370681 -19.594351 0 32900 -19.594351 -19.594351 -0.004690605 -0.0066863192 0.015068019 -0.022453515 -19.594351 0 33000 -19.594351 -19.594351 -0.002266283 -0.0054778371 -0.0016711676 0.00035015585 -19.594351 0 33100 -19.594351 -19.594351 0.002349907 0.0042333539 0.0024038667 0.00041250035 -19.594351 0 33200 -19.594351 -19.594351 -5.9803018e-05 -8.2421649e-05 -3.8398272e-05 -5.8589134e-05 -19.594351 0 33247 -19.594351 -19.594351 4.8729371e-06 4.7798557e-06 5.0563149e-06 4.7826407e-06 -19.594351 0 Loop time of 40.1194 on 1 procs for 712 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.594328231 -19.594351075 -19.594351075 Force two-norm initial, final = 0.0224494 6.70582e-08 Force max component initial, final = 0.0219354 2.13157e-08 Final line search alpha, max atom move = 0.5 1.06579e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.313 | 39.313 | 39.313 | 0.0 | 97.99 Neigh | 0.057197 | 0.057197 | 0.057197 | 0.0 | 0.14 Comm | 0.16692 | 0.16692 | 0.16692 | 0.0 | 0.42 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0014732 | 0.0014732 | 0.0014732 | 0.0 | 0.00 Other | | 0.5809 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134252 ave 134252 max 134252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134252 Ave neighs/atom = 1157.34 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 : 33247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33247 -19.596839 -19.596839 -3.3044267 0.95873218 -0.073103 -10.798909 -19.596839 0 33300 -19.596914 -19.596914 -0.60979055 0.32073292 -0.76546069 -1.3846439 -19.596914 0 33400 -19.596917 -19.596917 -0.018789417 -0.041854273 0.10868257 -0.12319655 -19.596917 0 33500 -19.596918 -19.596918 -0.01016911 0.018958799 0.03966534 -0.089131468 -19.596918 0 33600 -19.596918 -19.596918 -0.0038555403 0.10254926 0.0043579718 -0.11847386 -19.596918 0 33700 -19.596918 -19.596918 -0.0023873248 -0.0030486067 -0.0028570934 -0.0012562743 -19.596918 0 33800 -19.596918 -19.596918 -0.00021450444 -3.7624705e-05 -2.3283576e-05 -0.00058260504 -19.596918 0 33894 -19.596918 -19.596918 -0.00017831978 -0.0004663888 -0.00057065902 0.00050208849 -19.596918 0 Loop time of 36.6603 on 1 procs for 647 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5968393982 -19.5969181468 -19.5969181468 Force two-norm initial, final = 0.0464007 3.76794e-06 Force max component initial, final = 0.0455242 2.4054e-06 Final line search alpha, max atom move = 1 2.4054e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.788 | 35.788 | 35.788 | 0.0 | 97.62 Neigh | 0.070695 | 0.070695 | 0.070695 | 0.0 | 0.19 Comm | 0.20459 | 0.20459 | 0.20459 | 0.0 | 0.56 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.024921 | 0.024921 | 0.024921 | 0.0 | 0.07 Other | | 0.5724 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134220 ave 134220 max 134220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134220 Ave neighs/atom = 1157.07 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 : 33894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33894 -19.600705 -19.600705 -5.0349151 1.3463681 -0.10813393 -16.342979 -19.600705 0 33900 -19.60082 -19.60082 0.30465996 0.70653967 0.17897619 0.028464023 -19.60082 0 34000 -19.600879 -19.600879 -0.23400988 -0.38246051 -0.25571747 -0.063851648 -19.600879 0 34100 -19.600879 -19.600879 -0.008114157 -0.00080302795 -0.013181069 -0.010358375 -19.600879 0 34200 -19.60088 -19.60088 -0.00040864256 0.00041021081 -0.00096793483 -0.00066820365 -19.60088 0 34300 -19.60088 -19.60088 0.00017774111 0.00027657501 5.5822487e-05 0.00020082583 -19.60088 0 34400 -19.60088 -19.60088 7.4955195e-05 -0.00021402085 0.00014678807 0.00029209837 -19.60088 0 34443 -19.60088 -19.60088 0.00020169931 0.00024780738 0.00042565434 -6.8363781e-05 -19.60088 0 Loop time of 30.9455 on 1 procs for 549 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6007045349 -19.6008795152 -19.6008795152 Force two-norm initial, final = 0.0701321 2.10657e-06 Force max component initial, final = 0.0688867 1.79383e-06 Final line search alpha, max atom move = 1 1.79383e-06 Iterations, force evaluations = 549 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.249 | 30.249 | 30.249 | 0.0 | 97.75 Neigh | 0.26716 | 0.26716 | 0.26716 | 0.0 | 0.86 Comm | 0.12058 | 0.12058 | 0.12058 | 0.0 | 0.39 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.00 Other | | 0.3069 | | | 0.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134241 ave 134241 max 134241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134241 Ave neighs/atom = 1157.25 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34443 -19.605986 -19.605986 -6.791719 1.6055471 -0.13522594 -21.845478 -19.605986 0 34500 -19.606286 -19.606286 0.46398787 0.29551688 0.35489552 0.7415512 -19.606286 0 34600 -19.606298 -19.606298 -0.047757976 -0.034058858 -0.071287279 -0.037927791 -19.606298 0 34700 -19.606299 -19.606299 0.0012633503 0.015934435 -0.0086031637 -0.0035412206 -19.606299 0 34800 -19.606299 -19.606299 0.036858605 0.034718444 0.03377928 0.042078093 -19.606299 0 34900 -19.606299 -19.606299 -0.0029587613 -0.0062024194 -0.0048451114 0.0021712468 -19.606299 0 34975 -19.606299 -19.606299 0.00052771854 0.00036186844 0.00076718371 0.00045410345 -19.606299 0 Loop time of 30.2887 on 1 procs for 532 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6059856211 -19.6062985347 -19.6062985347 Force two-norm initial, final = 0.093649 4.24676e-06 Force max component initial, final = 0.0920611 3.23226e-06 Final line search alpha, max atom move = 1 3.23226e-06 Iterations, force evaluations = 532 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.522 | 29.522 | 29.522 | 0.0 | 97.47 Neigh | 0.25706 | 0.25706 | 0.25706 | 0.0 | 0.85 Comm | 0.15941 | 0.15941 | 0.15941 | 0.0 | 0.53 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.0011029 | 0.0011029 | 0.0011029 | 0.0 | 0.00 Other | | 0.3493 | | | 1.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134257 ave 134257 max 134257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134257 Ave neighs/atom = 1157.39 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 : 34975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34975 -19.612763 -19.612763 -8.456309 1.8612985 -0.09306796 -27.137158 -19.612763 0 35000 -19.613182 -19.613182 4.1223861 2.6122475 3.7743569 5.980554 -19.613182 0 35100 -19.613247 -19.613247 0.051084073 0.036817906 -0.36883994 0.48527425 -19.613247 0 35200 -19.613249 -19.613249 -0.077450957 0.15460717 -0.22070058 -0.16625946 -19.613249 0 35300 -19.613251 -19.613251 -0.095088599 0.10698532 -0.093413847 -0.29883727 -19.613251 0 35400 -19.613255 -19.613255 0.12853451 0.21649351 0.18769769 -0.018587664 -19.613255 0 35500 -19.613255 -19.613255 -0.033273728 -0.090720951 -0.051971996 0.042871763 -19.613255 0 35600 -19.613255 -19.613255 -0.012758173 0.011799607 -0.0015008829 -0.048573242 -19.613255 0 35700 -19.613255 -19.613255 0.0096351252 0.0078251799 0.0070119232 0.014068273 -19.613255 0 35750 -19.613255 -19.613255 0.00013237626 0.00059583076 -8.4642064e-05 -0.0001140599 -19.613255 0 Loop time of 43.7958 on 1 procs for 775 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6127626686 -19.613255123 -19.613255123 Force two-norm initial, final = 0.116283 2.91312e-06 Force max component initial, final = 0.11433 2.5093e-06 Final line search alpha, max atom move = 1 2.5093e-06 Iterations, force evaluations = 775 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.536 | 42.536 | 42.536 | 0.0 | 97.12 Neigh | 0.28368 | 0.28368 | 0.28368 | 0.0 | 0.65 Comm | 0.28676 | 0.28676 | 0.28676 | 0.0 | 0.65 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.0016699 | 0.0016699 | 0.0016699 | 0.0 | 0.00 Other | | 0.6873 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134299 ave 134299 max 134299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134299 Ave neighs/atom = 1157.75 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 : 35750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35750 -19.621121 -19.621121 -10.229111 1.8645228 -0.074735603 -32.477119 -19.621121 0 35800 -19.621805 -19.621805 -1.6850995 -2.5875029 -1.4755474 -0.99224823 -19.621805 0 35900 -19.621836 -19.621836 0.1181499 0.11642388 0.12305125 0.11497457 -19.621836 0 36000 -19.621837 -19.621837 -0.04858974 -0.065563487 -0.090948003 0.010742269 -19.621837 0 36100 -19.621838 -19.621838 -0.029212969 -0.069737661 -0.0295405 0.011639253 -19.621838 0 36200 -19.621838 -19.621838 0.0013451619 0.00075042211 0.0010936403 0.0021914233 -19.621838 0 36300 -19.621838 -19.621838 0.0019019902 0.0039192791 -0.0020284392 0.0038151306 -19.621838 0 36400 -19.621838 -19.621838 0.00046310322 0.0011878928 0.00010161155 9.9805343e-05 -19.621838 0 36500 -19.621838 -19.621838 4.4482486e-05 4.8861625e-06 3.5339171e-05 9.3222124e-05 -19.621838 0 36513 -19.621838 -19.621838 6.3863753e-06 1.7793589e-05 7.1190408e-06 -5.7535043e-06 -19.621838 0 Loop time of 43.4187 on 1 procs for 763 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6211214815 -19.6218377567 -19.6218377567 Force two-norm initial, final = 0.139041 1.12738e-07 Force max component initial, final = 0.13678 7.49044e-08 Final line search alpha, max atom move = 0.5 3.74522e-08 Iterations, force evaluations = 763 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.166 | 42.166 | 42.166 | 0.0 | 97.12 Neigh | 0.20396 | 0.20396 | 0.20396 | 0.0 | 0.47 Comm | 0.34801 | 0.34801 | 0.34801 | 0.0 | 0.80 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.025976 | 0.025976 | 0.025976 | 0.0 | 0.06 Other | | 0.6743 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134331 ave 134331 max 134331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134331 Ave neighs/atom = 1158.03 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 : 36513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36513 -19.631147 -19.631147 -11.970383 1.6711697 -0.0058886283 -37.57643 -19.631147 0 36600 -19.632092 -19.632092 -0.87315761 0.28374705 -3.425921 0.52270109 -19.632092 0 36700 -19.632128 -19.632128 0.063828158 0.068769547 0.10528813 0.017426795 -19.632128 0 36800 -19.632128 -19.632128 -0.025977307 0.18268221 0.048084244 -0.30869838 -19.632128 0 36900 -19.632128 -19.632128 0.00012699706 -0.038110712 0.0054584838 0.03303322 -19.632128 0 37000 -19.632128 -19.632128 -0.00051128109 0.00037835715 -0.0018740542 -3.8146225e-05 -19.632128 0 37100 -19.632128 -19.632128 -1.7573475e-05 -4.9283347e-05 3.8904834e-05 -4.2341911e-05 -19.632128 0 37200 -19.632128 -19.632128 7.6459852e-05 0.000119362 2.3459952e-05 8.6557607e-05 -19.632128 0 37225 -19.632128 -19.632128 1.9360711e-06 1.8547398e-06 1.651948e-06 2.3015254e-06 -19.632128 0 Loop time of 40.9926 on 1 procs for 712 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6311473813 -19.6321284981 -19.6321284981 Force two-norm initial, final = 0.16075 7.28912e-08 Force max component initial, final = 0.15819 1.37162e-08 Final line search alpha, max atom move = 0.5 6.85812e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.869 | 39.869 | 39.869 | 0.0 | 97.26 Neigh | 0.4132 | 0.4132 | 0.4132 | 0.0 | 1.01 Comm | 0.2613 | 0.2613 | 0.2613 | 0.0 | 0.64 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0018094 | 0.0018094 | 0.0018094 | 0.0 | 0.00 Other | | 0.4469 | | | 1.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134372 ave 134372 max 134372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134372 Ave neighs/atom = 1158.38 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37225 -19.642903 -19.642903 -13.698764 1.1401064 0.18958983 -42.425987 -19.642903 0 37300 -19.644116 -19.644116 -1.120504 -0.41072906 -1.597527 -1.3532558 -19.644116 0 37400 -19.644168 -19.644168 -0.692255 -1.2738255 -0.6630071 -0.13993241 -19.644168 0 37500 -19.644179 -19.644179 -0.16448154 -0.68641981 -0.26933344 0.46230864 -19.644179 0 37600 -19.64418 -19.64418 0.0082533803 0.0069314455 0.0028733138 0.014955382 -19.64418 0 37700 -19.644181 -19.644181 0.027245817 0.019839341 0.051968417 0.0099296937 -19.644181 0 37800 -19.644181 -19.644181 0.0037559913 0.011010038 0.0015434664 -0.0012855301 -19.644181 0 37900 -19.644181 -19.644181 0.0050661883 0.0052010455 0.010118717 -0.00012119739 -19.644181 0 38000 -19.644181 -19.644181 0.00020951965 -0.0042839328 0.00071816904 0.0041943227 -19.644181 0 38100 -19.644181 -19.644181 0.0059490707 0.010609776 0.0050943758 0.00214306 -19.644181 0 38200 -19.644181 -19.644181 -0.00018610012 -0.00021815433 -2.0047995e-05 -0.00032009805 -19.644181 0 38300 -19.644181 -19.644181 -6.4290757e-06 -9.4038688e-06 -8.3433654e-06 -1.5399928e-06 -19.644181 0 38400 -19.644181 -19.644181 -1.153887e-07 -1.3424506e-07 -1.2263786e-07 -8.9283175e-08 -19.644181 0 38500 -19.644181 -19.644181 -1.2738371e-09 -2.0609257e-09 -1.2127273e-09 -5.4785842e-10 -19.644181 0 38575 -19.644181 -19.644181 3.4593313e-10 2.7439685e-10 2.7123412e-10 4.9216843e-10 -19.644181 0 Loop time of 77.7626 on 1 procs for 1350 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6429029614 -19.6441805584 -19.6441805584 Force two-norm initial, final = 0.181358 3.46288e-12 Force max component initial, final = 0.17852 2.07097e-12 Final line search alpha, max atom move = 1 2.07097e-12 Iterations, force evaluations = 1350 2698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.268 | 75.268 | 75.268 | 0.0 | 96.79 Neigh | 0.61576 | 0.61576 | 0.61576 | 0.0 | 0.79 Comm | 0.61736 | 0.61736 | 0.61736 | 0.0 | 0.79 Output | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.00 Modify | 0.0037026 | 0.0037026 | 0.0037026 | 0.0 | 0.00 Other | | 1.257 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134386 ave 134386 max 134386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134386 Ave neighs/atom = 1158.5 Neighbor list builds = 82 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38575 -19.656378 -19.656378 -15.311131 0.329504 0.4715891 -46.734485 -19.656378 0 38600 -19.657772 -19.657772 0.7427887 0.92352721 0.28059383 1.0242451 -19.657772 0 38700 -19.657952 -19.657952 -0.18118803 0.46758156 -0.99427097 -0.016874699 -19.657952 0 38800 -19.65796 -19.65796 -0.021488243 -0.29069213 -0.0068258275 0.23305323 -19.65796 0 38900 -19.657962 -19.657962 0.17617216 0.18964594 0.062956388 0.27591416 -19.657962 0 39000 -19.657963 -19.657963 -0.078297531 -0.13818082 -0.016061835 -0.080649934 -19.657963 0 39100 -19.657963 -19.657963 -0.0012411007 -0.00094637749 -0.0013044369 -0.0014724876 -19.657963 0 39126 -19.657963 -19.657963 -5.8472962e-06 0.00031330533 -0.00060217643 0.00027132921 -19.657963 0 Loop time of 32.4669 on 1 procs for 551 steps with 116 atoms 33.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6563775456 -19.6579629647 -19.6579629647 Force two-norm initial, final = 0.199685 4.37643e-06 Force max component initial, final = 0.196542 2.53111e-06 Final line search alpha, max atom move = 1 2.53111e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.179 | 31.179 | 31.179 | 0.0 | 96.03 Neigh | 0.43743 | 0.43743 | 0.43743 | 0.0 | 1.35 Comm | 0.2493 | 0.2493 | 0.2493 | 0.0 | 0.77 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.00 Modify | 0.0016205 | 0.0016205 | 0.0016205 | 0.0 | 0.00 Other | | 0.5989 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134528 ave 134528 max 134528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134528 Ave neighs/atom = 1159.72 Neighbor list builds = 70 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39126 -19.671419 -19.671419 -16.688759 -0.95833953 0.93147399 -50.039412 -19.671419 0 39200 -19.673247 -19.673247 0.14002539 0.064849493 -0.72293868 1.0781653 -19.673247 0 39300 -19.673276 -19.673276 0.020733736 -0.034507763 0.15199115 -0.055282174 -19.673276 0 39400 -19.673276 -19.673276 0.082816693 0.1350045 0.20972497 -0.096279389 -19.673276 0 39500 -19.673277 -19.673277 -0.019988392 0.0046827366 -0.01944372 -0.045204193 -19.673277 0 39600 -19.673277 -19.673277 -0.002494454 -0.004170861 -0.0012875867 -0.0020249142 -19.673277 0 39700 -19.673277 -19.673277 -2.8328592e-05 -0.0003385393 0.00024710661 6.4469139e-06 -19.673277 0 39787 -19.673277 -19.673277 -2.603126e-06 -2.792076e-06 -1.5283386e-06 -3.4889633e-06 -19.673277 0 Loop time of 41.2954 on 1 procs for 661 steps with 116 atoms 33.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6714190146 -19.6732768554 -19.6732768554 Force two-norm initial, final = 0.213834 2.81575e-08 Force max component initial, final = 0.210316 1.46649e-08 Final line search alpha, max atom move = 1 1.46649e-08 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.771 | 39.771 | 39.771 | 0.0 | 96.31 Neigh | 0.31902 | 0.31902 | 0.31902 | 0.0 | 0.77 Comm | 0.33769 | 0.33769 | 0.33769 | 0.0 | 0.82 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.002084 | 0.002084 | 0.002084 | 0.0 | 0.01 Other | | 0.8654 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134701 ave 134701 max 134701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134701 Ave neighs/atom = 1161.22 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39787 -19.687609 -19.687609 -17.539117 -2.7384548 1.7669749 -51.645872 -19.687609 0 39800 -19.689229 -19.689229 -3.1926732 -5.8996693 -6.9684182 3.290068 -19.689229 0 39900 -19.689613 -19.689613 0.75107834 -0.26214325 0.55109676 1.9642815 -19.689613 0 40000 -19.689627 -19.689627 0.10727949 0.28550471 0.57952464 -0.54319087 -19.689627 0 40100 -19.689629 -19.689629 0.15055832 0.23796124 0.30453897 -0.090825243 -19.689629 0 40200 -19.689631 -19.689631 -0.021483203 -0.026879791 0.0010794164 -0.038649235 -19.689631 0 40300 -19.689631 -19.689631 0.00010775443 0.00061781594 0.00029725134 -0.00059180399 -19.689631 0 40400 -19.689631 -19.689631 0.002283411 0.0011796632 0.0035101759 0.0021603938 -19.689631 0 40500 -19.689631 -19.689631 8.7836872e-05 0.00011898987 2.359712e-05 0.00012092362 -19.689631 0 40513 -19.689631 -19.689631 -1.175452e-08 -8.9028913e-07 3.9837067e-07 4.566549e-07 -19.689631 0 Loop time of 44.8932 on 1 procs for 726 steps with 116 atoms 33.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6876088385 -19.689630675 -19.689630675 Force two-norm initial, final = 0.22102 3.05152e-08 Force max component initial, final = 0.216932 8.82718e-09 Final line search alpha, max atom move = 0.5 4.41359e-09 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.974 | 42.974 | 42.974 | 0.0 | 95.72 Neigh | 0.6136 | 0.6136 | 0.6136 | 0.0 | 1.37 Comm | 0.28643 | 0.28643 | 0.28643 | 0.0 | 0.64 Output | 0.020709 | 0.020709 | 0.020709 | 0.0 | 0.05 Modify | 0.0025625 | 0.0025625 | 0.0025625 | 0.0 | 0.01 Other | | 0.9963 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134888 ave 134888 max 134888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134888 Ave neighs/atom = 1162.83 Neighbor list builds = 90 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40513 -19.704122 -19.704122 -17.487119 -4.9906258 3.0107268 -50.481458 -19.704122 0 40600 -19.706064 -19.706064 0.29718727 0.30828567 0.2693952 0.31388093 -19.706064 0 40700 -19.706094 -19.706094 -0.0092501091 -0.016090614 0.0096430942 -0.021302808 -19.706094 0 40800 -19.706095 -19.706095 -0.0020107665 -0.019827512 -0.0085190551 0.022314267 -19.706095 0 40900 -19.706095 -19.706095 0.021436686 0.0082084741 0.034712708 0.021388875 -19.706095 0 41000 -19.706095 -19.706095 -0.011428786 0.0012934263 -0.023872737 -0.011707047 -19.706095 0 41100 -19.706095 -19.706095 -0.0019650046 0.0069358007 -0.0044208056 -0.0084100088 -19.706095 0 41200 -19.706095 -19.706095 0.0085106944 -0.00072277148 0.020179663 0.006075192 -19.706095 0 41300 -19.706095 -19.706095 -0.0079103808 -0.017034351 -0.010605264 0.0039084717 -19.706095 0 41400 -19.706095 -19.706095 -3.7734229e-06 -6.8096611e-06 1.4483524e-06 -5.9589599e-06 -19.706095 0 41500 -19.706095 -19.706095 -2.9500475e-05 2.5711715e-06 -3.0788473e-05 -6.0284124e-05 -19.706095 0 41600 -19.706095 -19.706095 -9.5906549e-08 -1.1910986e-07 -1.2110654e-07 -4.7503246e-08 -19.706095 0 41700 -19.706095 -19.706095 -1.3593337e-07 8.1986686e-08 -1.856087e-07 -3.0417809e-07 -19.706095 0 41713 -19.706095 -19.706095 1.3153317e-07 -9.766978e-08 4.5193392e-08 4.470759e-07 -19.706095 0 Loop time of 72.1273 on 1 procs for 1200 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.704121954 -19.7060947703 -19.7060947703 Force two-norm initial, final = 0.217004 1.95613e-09 Force max component initial, final = 0.211907 1.87689e-09 Final line search alpha, max atom move = 1 1.87689e-09 Iterations, force evaluations = 1200 2395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.877 | 69.877 | 69.877 | 0.0 | 96.88 Neigh | 0.45098 | 0.45098 | 0.45098 | 0.0 | 0.63 Comm | 0.68862 | 0.68862 | 0.68862 | 0.0 | 0.95 Output | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.00 Modify | 0.0041356 | 0.0041356 | 0.0041356 | 0.0 | 0.01 Other | | 1.105 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134972 ave 134972 max 134972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134972 Ave neighs/atom = 1163.55 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41713 -19.719591 -19.719591 -16.161814 -7.7023095 4.8244895 -45.607621 -19.719591 0 41800 -19.721179 -19.721179 -3.4798542 -8.4377692 -2.2810009 0.2792075 -19.721179 0 41900 -19.721221 -19.721221 -0.20553977 -0.42459864 -0.35553447 0.1635138 -19.721221 0 42000 -19.721222 -19.721222 -0.070525729 0.034136609 -0.17859612 -0.067117671 -19.721222 0 42100 -19.721227 -19.721227 0.085478309 0.16936603 0.069810124 0.017258772 -19.721227 0 42200 -19.721228 -19.721228 -0.058768972 -0.17620419 0.074278205 -0.07438093 -19.721228 0 42300 -19.721228 -19.721228 -0.0038774548 -0.048843789 0.037690337 -0.0004789132 -19.721228 0 42400 -19.721228 -19.721228 0.012228563 -0.017567989 0.024773622 0.029480056 -19.721228 0 42500 -19.721228 -19.721228 0.0046722014 0.0067381347 -0.016276607 0.023555076 -19.721228 0 42600 -19.721228 -19.721228 -0.0082130193 -0.023585532 -0.0024112353 0.0013577089 -19.721228 0 42700 -19.721228 -19.721228 0.0042865044 0.0043354813 0.0074799955 0.0010440364 -19.721228 0 42800 -19.721228 -19.721228 -2.7122075e-06 0.0026726233 0.0038158821 -0.006496642 -19.721228 0 42900 -19.721228 -19.721228 0.00032550913 -0.00014984328 -0.00029147661 0.0014178473 -19.721228 0 43000 -19.721228 -19.721228 -0.0013581097 -0.00070056281 -0.0006693158 -0.0027044504 -19.721228 0 43100 -19.721228 -19.721228 0.00085709809 0.00070185147 0.00076451769 0.0011049251 -19.721228 0 43137 -19.721228 -19.721228 -8.0218986e-08 6.3086718e-06 1.0080518e-05 -1.6629847e-05 -19.721228 0 Loop time of 85.8671 on 1 procs for 1424 steps with 116 atoms 33.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7195914856 -19.7212281094 -19.7212281094 Force two-norm initial, final = 0.19851 3.01423e-07 Force max component initial, final = 0.191333 6.97739e-08 Final line search alpha, max atom move = 0.5 3.48869e-08 Iterations, force evaluations = 1424 2845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.138 | 83.138 | 83.138 | 0.0 | 96.82 Neigh | 0.56857 | 0.56857 | 0.56857 | 0.0 | 0.66 Comm | 0.72935 | 0.72935 | 0.72935 | 0.0 | 0.85 Output | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.00 Modify | 0.0053153 | 0.0053153 | 0.0053153 | 0.0 | 0.01 Other | | 1.425 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135027 ave 135027 max 135027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135027 Ave neighs/atom = 1164.03 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43137 -19.732206 -19.732206 -12.947053 -10.170418 7.3051799 -35.975921 -19.732206 0 43200 -19.733218 -19.733218 -1.0970403 -2.7776846 -1.7889426 1.2755064 -19.733218 0 43300 -19.733258 -19.733258 0.086408201 0.058741692 0.021066412 0.1794165 -19.733258 0 43400 -19.733259 -19.733259 -0.067426231 -0.03420273 -0.069621044 -0.098454919 -19.733259 0 43500 -19.733259 -19.733259 0.05215055 0.041319401 0.065343634 0.049788615 -19.733259 0 43600 -19.733259 -19.733259 -0.00089008519 -0.0049564637 -0.0023007443 0.0045869525 -19.733259 0 43700 -19.733259 -19.733259 0.0015226169 0.0024165532 0.0024489079 -0.00029761054 -19.733259 0 43800 -19.733259 -19.733259 0.0010310985 0.00068045292 0.00095084257 0.0014619999 -19.733259 0 43900 -19.733259 -19.733259 7.8187417e-05 0.00016214482 0.0011943138 -0.0011218964 -19.733259 0 44000 -19.733259 -19.733259 -0.00027246444 -0.00022844461 -0.00017769135 -0.00041125737 -19.733259 0 44100 -19.733259 -19.733259 -0.001041163 -0.0009035258 -0.00057053827 -0.0016494251 -19.733259 0 44200 -19.733259 -19.733259 -3.4780107e-08 6.1373973e-05 -6.1512021e-05 3.3707101e-08 -19.733259 0 44278 -19.733259 -19.733259 1.2979157e-06 3.3689981e-06 -4.1979093e-07 9.4453994e-07 -19.733259 0 Loop time of 68.9669 on 1 procs for 1141 steps with 116 atoms 34.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7322061191 -19.733258849 -19.733258849 Force two-norm initial, final = 0.162479 3.87147e-08 Force max component initial, final = 0.150847 1.41213e-08 Final line search alpha, max atom move = 0.5 7.06066e-09 Iterations, force evaluations = 1141 2277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.638 | 66.638 | 66.638 | 0.0 | 96.62 Neigh | 0.32666 | 0.32666 | 0.32666 | 0.0 | 0.47 Comm | 0.61696 | 0.61696 | 0.61696 | 0.0 | 0.89 Output | 0.040812 | 0.040812 | 0.040812 | 0.0 | 0.06 Modify | 0.004837 | 0.004837 | 0.004837 | 0.0 | 0.01 Other | | 1.339 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135028 ave 135028 max 135028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135028 Ave neighs/atom = 1164.03 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 : 44278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44278 -19.740225 -19.740225 -8.2227393 -12.212321 9.9515019 -22.407399 -19.740225 0 44300 -19.740616 -19.740616 -1.1337995 -2.8606027 1.0388312 -1.579627 -19.740616 0 44400 -19.740675 -19.740675 -0.078484551 -0.053989362 0.11070571 -0.29217 -19.740675 0 44500 -19.740677 -19.740677 -0.21001883 -0.26478645 -0.47444455 0.10917451 -19.740677 0 44600 -19.740678 -19.740678 0.071808432 0.10750434 -0.049510954 0.15743191 -19.740678 0 44700 -19.74068 -19.74068 0.0071258289 0.023163403 -0.0070549729 0.0052690561 -19.74068 0 44800 -19.74068 -19.74068 0.0043786274 0.0035753165 0.01038528 -0.00082471443 -19.74068 0 44900 -19.74068 -19.74068 0.0030137027 0.0012817855 0.0025465017 0.0052128209 -19.74068 0 45000 -19.74068 -19.74068 0.0039438097 -0.0011818282 0.00024520686 0.012768051 -19.74068 0 45100 -19.74068 -19.74068 0.0001758574 0.00089816493 2.8370466e-05 -0.0003989632 -19.74068 0 45200 -19.74068 -19.74068 0.00060553707 5.2970266e-05 0.0013237943 0.0004398467 -19.74068 0 45272 -19.74068 -19.74068 4.2001849e-06 0.001024488 -0.00096605672 -4.583071e-05 -19.74068 0 Loop time of 55.9175 on 1 procs for 994 steps with 116 atoms 36.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7402248682 -19.7406798795 -19.7406798795 Force two-norm initial, final = 0.11649 5.94215e-06 Force max component initial, final = 0.0939171 4.29366e-06 Final line search alpha, max atom move = 1 4.29366e-06 Iterations, force evaluations = 994 1987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.871 | 53.871 | 53.871 | 0.0 | 96.34 Neigh | 0.17964 | 0.17964 | 0.17964 | 0.0 | 0.32 Comm | 0.63052 | 0.63052 | 0.63052 | 0.0 | 1.13 Output | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.00 Modify | 0.0045547 | 0.0045547 | 0.0045547 | 0.0 | 0.01 Other | | 1.231 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135246 ave 135246 max 135246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135246 Ave neighs/atom = 1165.91 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 : 45272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45272 -19.742853 -19.742853 -2.5490268 -13.055932 12.290289 -6.8814371 -19.742853 0 45300 -19.74295 -19.74295 1.5335096 2.0108675 3.2433519 -0.65369053 -19.74295 0 45400 -19.742959 -19.742959 0.062529926 0.030228001 0.15448995 0.0028718271 -19.742959 0 45500 -19.742962 -19.742962 0.00092958874 0.018152403 -0.031416542 0.016052905 -19.742962 0 45600 -19.742962 -19.742962 -0.011886629 -0.015525556 -0.0085799736 -0.011554358 -19.742962 0 45700 -19.742962 -19.742962 0.0019424698 0.00049130959 -0.00041687329 0.0057529732 -19.742962 0 45800 -19.742962 -19.742962 -0.00018759198 0.00061919233 -0.00046038062 -0.00072158767 -19.742962 0 45900 -19.742962 -19.742962 -0.00018159777 -0.00043983412 -0.00011540146 1.0442276e-05 -19.742962 0 45993 -19.742962 -19.742962 -8.3256978e-08 -6.4435304e-06 5.9433857e-06 2.5037374e-07 -19.742962 0 Loop time of 34.7867 on 1 procs for 721 steps with 116 atoms 41.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7428531703 -19.7429620974 -19.7429620974 Force two-norm initial, final = 0.0810165 6.91972e-08 Force max component initial, final = 0.0547089 2.70054e-08 Final line search alpha, max atom move = 0.5 1.35027e-08 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.546 | 33.546 | 33.546 | 0.0 | 96.43 Neigh | 0.18711 | 0.18711 | 0.18711 | 0.0 | 0.54 Comm | 0.46106 | 0.46106 | 0.46106 | 0.0 | 1.33 Output | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.00 Modify | 0.0033097 | 0.0033097 | 0.0033097 | 0.0 | 0.01 Other | | 0.5889 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135348 ave 135348 max 135348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135348 Ave neighs/atom = 1166.79 Neighbor list builds = 30 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 : 45993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45993 -19.742155 -19.742155 0.94387252 0.17567619 0.1365419 2.5193995 -19.742155 0 46000 -19.742158 -19.742158 0.099828257 0.11991975 0.094991122 0.084573902 -19.742158 0 46100 -19.742159 -19.742159 0.10089327 0.17561525 -0.024601627 0.15166617 -19.742159 0 46200 -19.742159 -19.742159 0.0088751601 0.016392276 0.013757927 -0.0035247229 -19.742159 0 46300 -19.742159 -19.742159 0.0027237652 -0.0016345832 0.0077163082 0.0020895705 -19.742159 0 46400 -19.742159 -19.742159 -0.004383329 -0.0016650081 0.0018859517 -0.013370931 -19.742159 0 46500 -19.742159 -19.742159 0.00014002578 0.00046815198 -0.00092378247 0.00087570783 -19.742159 0 46600 -19.742159 -19.742159 -7.3554614e-05 1.8112611e-05 -0.00011718747 -0.00012158898 -19.742159 0 46685 -19.742159 -19.742159 4.7872833e-05 4.7037867e-05 4.5441417e-05 5.1139216e-05 -19.742159 0 Loop time of 40.0057 on 1 procs for 692 steps with 116 atoms 35.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7421546257 -19.7421593678 -19.7421593678 Force two-norm initial, final = 0.0108098 3.48382e-07 Force max component initial, final = 0.0105564 2.14274e-07 Final line search alpha, max atom move = 1 2.14274e-07 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.874 | 38.874 | 38.874 | 0.0 | 97.17 Neigh | 0.012565 | 0.012565 | 0.012565 | 0.0 | 0.03 Comm | 0.40507 | 0.40507 | 0.40507 | 0.0 | 1.01 Output | 0.038423 | 0.038423 | 0.038423 | 0.0 | 0.10 Modify | 0.02222 | 0.02222 | 0.02222 | 0.0 | 0.06 Other | | 0.6538 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135244 ave 135244 max 135244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135244 Ave neighs/atom = 1165.9 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 : 46685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46685 -19.739741 -19.739741 2.8564571 -12.466707 13.475985 7.5600938 -19.739741 0 46700 -19.739809 -19.739809 -0.8343107 -1.7895401 0.49315899 -1.206551 -19.739809 0 46800 -19.739826 -19.739826 0.011947383 0.045475172 0.0095819435 -0.019214967 -19.739826 0 46900 -19.739826 -19.739826 0.12299044 0.063955348 0.1024954 0.20252056 -19.739826 0 47000 -19.739826 -19.739826 -0.0016644586 -0.0015731427 -0.0043092725 0.0008890394 -19.739826 0 47100 -19.739826 -19.739826 0.0020778128 0.0033657983 0.00071344043 0.0021541997 -19.739826 0 47200 -19.739826 -19.739826 0.00017493346 0.0001231369 0.00022727461 0.00017438887 -19.739826 0 47300 -19.739826 -19.739826 2.9298224e-05 -5.9665163e-06 6.7412466e-05 2.6448721e-05 -19.739826 0 47391 -19.739826 -19.739826 1.8727227e-09 -2.2224107e-08 7.1223529e-09 2.0719922e-08 -19.739826 0 Loop time of 36.9357 on 1 procs for 706 steps with 116 atoms 38.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.739740607 -19.7398263089 -19.7398263089 Force two-norm initial, final = 0.0836215 6.19174e-09 Force max component initial, final = 0.0564665 1.27508e-09 Final line search alpha, max atom move = 0.5 6.37539e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.544 | 35.544 | 35.544 | 0.0 | 96.23 Neigh | 0.14187 | 0.14187 | 0.14187 | 0.0 | 0.38 Comm | 0.51862 | 0.51862 | 0.51862 | 0.0 | 1.40 Output | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.00 Modify | 0.0033367 | 0.0033367 | 0.0033367 | 0.0 | 0.01 Other | | 0.7275 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135148 ave 135148 max 135148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135148 Ave neighs/atom = 1165.07 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 : 47391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47391 -19.734426 -19.734426 6.3882737 -11.203226 13.452587 16.91546 -19.734426 0 47400 -19.73458 -19.73458 0.692735 0.68151522 0.59679589 0.79989388 -19.73458 0 47500 -19.734642 -19.734642 -0.09934804 0.042158932 -0.15575187 -0.18445118 -19.734642 0 47600 -19.734642 -19.734642 0.016159326 0.0084049229 0.016221236 0.023851821 -19.734642 0 47700 -19.734642 -19.734642 -0.0045291985 -0.023171972 -0.01784848 0.027432856 -19.734642 0 47800 -19.734642 -19.734642 -0.048288837 -0.032508531 -0.058125266 -0.054232715 -19.734642 0 47900 -19.734642 -19.734642 -0.00050621668 -0.00053454432 -0.00043764138 -0.00054646433 -19.734642 0 48000 -19.734642 -19.734642 -8.9574289e-05 6.1555831e-05 -0.00012540364 -0.00020487506 -19.734642 0 48052 -19.734642 -19.734642 -3.9733026e-05 5.4489081e-05 3.6624725e-05 -0.00021031288 -19.734642 0 Loop time of 36.1689 on 1 procs for 661 steps with 116 atoms 39.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7344264142 -19.7346421052 -19.7346421052 Force two-norm initial, final = 0.10302 1.00652e-06 Force max component initial, final = 0.0708836 8.81266e-07 Final line search alpha, max atom move = 1 8.81266e-07 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.838 | 34.838 | 34.838 | 0.0 | 96.32 Neigh | 0.096161 | 0.096161 | 0.096161 | 0.0 | 0.27 Comm | 0.4803 | 0.4803 | 0.4803 | 0.0 | 1.33 Output | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.00 Modify | 0.0030642 | 0.0030642 | 0.0030642 | 0.0 | 0.01 Other | | 0.7502 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135005 ave 135005 max 135005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135005 Ave neighs/atom = 1163.84 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 : 48052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48052 -19.727899 -19.727899 8.0006953 -9.4487161 12.294508 21.156294 -19.727899 0 48100 -19.728193 -19.728193 -0.20594514 0.0004771579 0.44087479 -1.0591874 -19.728193 0 48200 -19.728208 -19.728208 -0.017519802 0.025545425 0.0089983338 -0.087103166 -19.728208 0 48300 -19.728209 -19.728209 -0.00014672834 0.007666941 0.007963813 -0.016070939 -19.728209 0 48400 -19.728209 -19.728209 0.0036051998 0.013170141 0.0096960975 -0.012050639 -19.728209 0 48491 -19.728209 -19.728209 -0.0027737191 -0.0018542309 -0.0024687403 -0.003998186 -19.728209 0 Loop time of 24.0634 on 1 procs for 439 steps with 116 atoms 39.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7278991376 -19.7282086091 -19.7282086091 Force two-norm initial, final = 0.111325 2.46603e-05 Force max component initial, final = 0.0886694 1.67561e-05 Final line search alpha, max atom move = 1 1.67561e-05 Iterations, force evaluations = 439 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.814 | 22.814 | 22.814 | 0.0 | 94.81 Neigh | 0.30328 | 0.30328 | 0.30328 | 0.0 | 1.26 Comm | 0.33856 | 0.33856 | 0.33856 | 0.0 | 1.41 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.0020511 | 0.0020511 | 0.0020511 | 0.0 | 0.01 Other | | 0.6048 | | | 2.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134993 ave 134993 max 134993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134993 Ave neighs/atom = 1163.73 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 : 48491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48491 -19.721473 -19.721473 8.0700212 -7.5141184 10.425607 21.298575 -19.721473 0 48500 -19.721688 -19.721688 -0.084217035 1.1484997 -1.640557 0.23940618 -19.721688 0 48600 -19.721776 -19.721776 0.44680926 0.61772209 0.51519145 0.20751422 -19.721776 0 48700 -19.72178 -19.72178 0.032902754 0.07779782 0.045703831 -0.024793388 -19.72178 0 48800 -19.72178 -19.72178 0.039235995 0.052165806 0.069469103 -0.0039269232 -19.72178 0 48900 -19.721781 -19.721781 -0.15436054 -0.10121365 -0.039628807 -0.32223916 -19.721781 0 49000 -19.721781 -19.721781 -0.0023828471 -0.02935625 0.023544436 -0.0013367281 -19.721781 0 49100 -19.721781 -19.721781 0.00013026851 5.4875578e-05 0.00019558301 0.00014034693 -19.721781 0 49197 -19.721781 -19.721781 1.6994088e-07 4.948411e-08 -3.4535754e-07 8.0569608e-07 -19.721781 0 Loop time of 36.6904 on 1 procs for 706 steps with 116 atoms 41.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7214734578 -19.721780989 -19.721780989 Force two-norm initial, final = 0.105746 2.86434e-07 Force max component initial, final = 0.0892845 8.48992e-08 Final line search alpha, max atom move = 0.5 4.24496e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.409 | 35.409 | 35.409 | 0.0 | 96.51 Neigh | 0.087503 | 0.087503 | 0.087503 | 0.0 | 0.24 Comm | 0.40444 | 0.40444 | 0.40444 | 0.0 | 1.10 Output | 0.01202 | 0.01202 | 0.01202 | 0.0 | 0.03 Modify | 0.0082757 | 0.0082757 | 0.0082757 | 0.0 | 0.02 Other | | 0.7689 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134969 ave 134969 max 134969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134969 Ave neighs/atom = 1163.53 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49197 -19.715952 -19.715952 7.0497262 -5.6783457 8.2123978 18.615126 -19.715952 0 49200 -19.715969 -19.715969 2.8366622 1.6528291 1.3936037 5.4635537 -19.715969 0 49300 -19.716185 -19.716185 0.49335802 0.19625738 0.82131895 0.46249772 -19.716185 0 49400 -19.716187 -19.716187 -0.043531695 0.055187815 -0.086070785 -0.099712116 -19.716187 0 49500 -19.716187 -19.716187 -0.015985579 -0.01020438 -0.018412446 -0.01933991 -19.716187 0 49600 -19.716187 -19.716187 0.013684768 0.012615443 0.0063394612 0.022099401 -19.716187 0 49700 -19.716187 -19.716187 0.015662864 0.022475094 0.0089098994 0.015603597 -19.716187 0 49800 -19.716187 -19.716187 0.0051862452 0.0068478305 0.017166661 -0.0084557558 -19.716187 0 49900 -19.716187 -19.716187 0.00065312444 -0.027178746 -0.0160471 0.045185219 -19.716187 0 50000 -19.716187 -19.716187 8.0927659e-05 -0.0012586548 -0.0019817739 0.0034832117 -19.716187 0 50100 -19.716187 -19.716187 -8.7215288e-05 -0.00015628882 -0.0001304409 2.5083862e-05 -19.716187 0 50200 -19.716187 -19.716187 -7.3244157e-05 -5.3558399e-05 -7.4661502e-05 -9.1512571e-05 -19.716187 0 50254 -19.716187 -19.716187 4.7329668e-10 3.0595569e-07 -3.7859858e-07 7.4062778e-08 -19.716187 0 Loop time of 55.6063 on 1 procs for 1057 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 = -19.7159518006 -19.7161870549 -19.7161870549 Force two-norm initial, final = 0.0898867 4.95084e-08 Force max component initial, final = 0.0780522 1.17775e-08 Final line search alpha, max atom move = 0.5 5.88874e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.359 | 53.359 | 53.359 | 0.0 | 95.96 Neigh | 0.20852 | 0.20852 | 0.20852 | 0.0 | 0.37 Comm | 0.70959 | 0.70959 | 0.70959 | 0.0 | 1.28 Output | 0.025313 | 0.025313 | 0.025313 | 0.0 | 0.05 Modify | 0.0054002 | 0.0054002 | 0.0054002 | 0.0 | 0.01 Other | | 1.298 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134972 ave 134972 max 134972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134972 Ave neighs/atom = 1163.55 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 : 50254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50254 -19.711771 -19.711771 5.3639419 -3.9874157 5.8701321 14.209109 -19.711771 0 50300 -19.711904 -19.711904 0.043799522 -0.10354486 0.19315305 0.041790377 -19.711904 0 50400 -19.711911 -19.711911 -0.021597078 -0.012894669 0.024427908 -0.076324473 -19.711911 0 50500 -19.711912 -19.711912 -0.00065113375 0.00022774263 -0.0012580549 -0.00092308899 -19.711912 0 50600 -19.711912 -19.711912 -0.00014476623 0.00065670721 -0.0011554009 6.4395016e-05 -19.711912 0 50700 -19.711912 -19.711912 2.6943356e-06 -0.00010647412 0.00015143148 -3.6874351e-05 -19.711912 0 50778 -19.711912 -19.711912 -5.7137905e-06 -1.6954723e-05 -4.0772478e-06 3.8905995e-06 -19.711912 0 Loop time of 25.9594 on 1 procs for 524 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7117707683 -19.7119115487 -19.7119115487 Force two-norm initial, final = 0.0676442 8.23566e-08 Force max component initial, final = 0.0595895 7.11186e-08 Final line search alpha, max atom move = 1 7.11186e-08 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.143 | 25.143 | 25.143 | 0.0 | 96.86 Neigh | 0.10859 | 0.10859 | 0.10859 | 0.0 | 0.42 Comm | 0.2288 | 0.2288 | 0.2288 | 0.0 | 0.88 Output | 0.02024 | 0.02024 | 0.02024 | 0.0 | 0.08 Modify | 0.014209 | 0.014209 | 0.014209 | 0.0 | 0.05 Other | | 0.4443 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134941 ave 134941 max 134941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134941 Ave neighs/atom = 1163.28 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 : 50778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50778 -19.709155 -19.709155 3.3741819 -2.3836779 3.5456259 8.9605977 -19.709155 0 50800 -19.709208 -19.709208 0.063195853 -0.11469799 -0.046974481 0.35126003 -19.709208 0 50900 -19.709215 -19.709215 0.069916199 0.11406239 0.036921685 0.058764521 -19.709215 0 51000 -19.709215 -19.709215 0.0055775944 0.0077365633 0.0054246639 0.0035715559 -19.709215 0 51100 -19.709215 -19.709215 -0.0010784478 -0.0012341117 0.009735475 -0.011736707 -19.709215 0 51200 -19.709215 -19.709215 0.00042324891 0.00061890223 0.00063003944 2.0805053e-05 -19.709215 0 51300 -19.709215 -19.709215 9.3206019e-05 -8.013421e-05 0.0003175618 4.2190469e-05 -19.709215 0 51400 -19.709215 -19.709215 2.6036582e-06 -7.4789685e-06 9.3986294e-06 5.8913136e-06 -19.709215 0 51475 -19.709215 -19.709215 -4.4692216e-07 -3.453968e-06 -3.5651459e-06 5.6783475e-06 -19.709215 0 Loop time of 35.0328 on 1 procs for 697 steps with 116 atoms 41.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.709154905 -19.7092154067 -19.7092154067 Force two-norm initial, final = 0.04234 3.31751e-08 Force max component initial, final = 0.0375841 2.38168e-08 Final line search alpha, max atom move = 1 2.38168e-08 Iterations, force evaluations = 697 1393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.997 | 33.997 | 33.997 | 0.0 | 97.04 Neigh | 0.037368 | 0.037368 | 0.037368 | 0.0 | 0.11 Comm | 0.32185 | 0.32185 | 0.32185 | 0.0 | 0.92 Output | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.00 Modify | 0.0029924 | 0.0029924 | 0.0029924 | 0.0 | 0.01 Other | | 0.6728 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134795 ave 134795 max 134795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134795 Ave neighs/atom = 1162.03 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 : 51475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51475 -19.70821 -19.70821 1.2752818 -0.80171601 1.2996632 3.3278982 -19.70821 0 51500 -19.708223 -19.708223 1.0480463 1.2522107 0.31009342 1.5818348 -19.708223 0 51600 -19.708224 -19.708224 -0.039452811 0.10076754 -0.1803502 -0.038775775 -19.708224 0 51700 -19.708224 -19.708224 0.00028451321 -0.0096746877 0.0080249404 0.0025032869 -19.708224 0 51800 -19.708224 -19.708224 0.012997773 0.0065688811 0.020002438 0.012421999 -19.708224 0 51900 -19.708224 -19.708224 0.0017319047 0.0018451595 0.00024802749 0.003102527 -19.708224 0 52000 -19.708224 -19.708224 -7.9245062e-06 -2.5776391e-07 -7.4933556e-06 -1.6022399e-05 -19.708224 0 52100 -19.708224 -19.708224 7.7449949e-08 4.1335853e-08 3.9610754e-08 1.5140324e-07 -19.708224 0 52181 -19.708224 -19.708224 -8.618428e-11 1.6519659e-10 -4.217356e-10 -2.0138366e-12 -19.708224 0 Loop time of 33.7092 on 1 procs for 706 steps with 116 atoms 43.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7082099119 -19.7082244056 -19.7082244056 Force two-norm initial, final = 0.015806 2.70228e-11 Force max component initial, final = 0.0139598 7.04462e-12 Final line search alpha, max atom move = 0.5 3.52231e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.71 | 32.71 | 32.71 | 0.0 | 97.03 Neigh | 0.042147 | 0.042147 | 0.042147 | 0.0 | 0.13 Comm | 0.35189 | 0.35189 | 0.35189 | 0.0 | 1.04 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.019233 | 0.019233 | 0.019233 | 0.0 | 0.06 Other | | 0.5859 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134772 ave 134772 max 134772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134772 Ave neighs/atom = 1161.83 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 : 52181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52181 -19.708966 -19.708966 -0.87344223 0.65603037 -0.88817392 -2.3881831 -19.708966 0 52200 -19.708975 -19.708975 0.074500273 0.089163904 0.059861791 0.074475124 -19.708975 0 52300 -19.708977 -19.708977 -0.017033328 -0.030336313 -0.021885636 0.0011219629 -19.708977 0 52400 -19.708977 -19.708977 -0.048267846 0.019767153 -0.080615748 -0.083954944 -19.708977 0 52500 -19.708977 -19.708977 -0.0047521563 -0.0017936696 -0.0031472197 -0.0093155797 -19.708977 0 52600 -19.708977 -19.708977 0.00087301352 0.015560249 -0.0087329313 -0.0042082771 -19.708977 0 52700 -19.708977 -19.708977 0.00082375665 4.8885002e-05 -0.0017476026 0.0041699876 -19.708977 0 52800 -19.708977 -19.708977 0.00058003869 -3.2105036e-05 0.0028021291 -0.0010299079 -19.708977 0 52896 -19.708977 -19.708977 3.349517e-08 -9.9354841e-07 -1.9897126e-06 3.0837465e-06 -19.708977 0 Loop time of 42.3082 on 1 procs for 715 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 = -19.7089658736 -19.7089769495 -19.7089769495 Force two-norm initial, final = 0.0114944 9.98885e-08 Force max component initial, final = 0.0100183 1.82931e-08 Final line search alpha, max atom move = 0.5 9.14655e-09 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.17 | 41.17 | 41.17 | 0.0 | 97.31 Neigh | 0.030386 | 0.030386 | 0.030386 | 0.0 | 0.07 Comm | 0.34587 | 0.34587 | 0.34587 | 0.0 | 0.82 Output | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.00 Modify | 0.0026519 | 0.0026519 | 0.0026519 | 0.0 | 0.01 Other | | 0.7593 | | | 1.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134828 ave 134828 max 134828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134828 Ave neighs/atom = 1162.31 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52896 -19.711394 -19.711394 -2.9218677 2.1404553 -3.0474581 -7.8586002 -19.711394 0 52900 -19.711405 -19.711405 -2.3996497 0.21668978 4.0433424 -11.458981 -19.711405 0 53000 -19.711443 -19.711443 0.19655557 0.27502953 0.28312202 0.031515177 -19.711443 0 53100 -19.711444 -19.711444 0.1076114 0.061175669 0.11132863 0.1503299 -19.711444 0 53200 -19.711444 -19.711444 0.034030763 -0.013324551 -0.034503156 0.14992 -19.711444 0 53300 -19.711444 -19.711444 0.0016653358 -0.0010041108 -0.0018940095 0.0078941277 -19.711444 0 53400 -19.711444 -19.711444 0.0011705613 0.0042601402 0.0047678923 -0.0055163485 -19.711444 0 53500 -19.711444 -19.711444 -0.00044868642 -0.00076135234 -0.011680102 0.011095395 -19.711444 0 53600 -19.711444 -19.711444 0.01008284 0.059946061 -0.046075571 0.016378029 -19.711444 0 53700 -19.711444 -19.711444 -0.0052168518 -0.0021025036 -0.0095851715 -0.0039628803 -19.711444 0 53800 -19.711444 -19.711444 -0.0002741039 -0.0014691923 0.00060262497 4.4255647e-05 -19.711444 0 53900 -19.711444 -19.711444 0.000356552 0.0029827464 -0.0035131812 0.0016000909 -19.711444 0 53968 -19.711444 -19.711444 -8.646944e-07 4.6113209e-05 -5.4640438e-05 5.9331459e-06 -19.711444 0 Loop time of 60.928 on 1 procs for 1072 steps with 116 atoms 35.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7113939078 -19.7114439545 -19.7114439545 Force two-norm initial, final = 0.0371029 4.3729e-07 Force max component initial, final = 0.0329655 2.29191e-07 Final line search alpha, max atom move = 0.5 1.14595e-07 Iterations, force evaluations = 1072 2143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.103 | 59.103 | 59.103 | 0.0 | 97.00 Neigh | 0.098933 | 0.098933 | 0.098933 | 0.0 | 0.16 Comm | 0.4816 | 0.4816 | 0.4816 | 0.0 | 0.79 Output | 0.019417 | 0.019417 | 0.019417 | 0.0 | 0.03 Modify | 0.051002 | 0.051002 | 0.051002 | 0.0 | 0.08 Other | | 1.174 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134895 ave 134895 max 134895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134895 Ave neighs/atom = 1162.89 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 : 53968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53968 -19.715393 -19.715393 -4.8134694 3.5224327 -5.148489 -12.814352 -19.715393 0 54000 -19.715505 -19.715505 -0.33355268 -0.77130096 -0.25811725 0.028760174 -19.715505 0 54100 -19.715516 -19.715516 -0.0094176956 -0.084502172 0.036798268 0.019450818 -19.715516 0 54200 -19.715516 -19.715516 -0.013549037 -0.0015013554 0.028329498 -0.067475252 -19.715516 0 54300 -19.715516 -19.715516 7.4495865e-07 0.0032596474 -0.00076626768 -0.0024911449 -19.715516 0 54400 -19.715516 -19.715516 0.0012478952 0.022465626 -0.023041435 0.0043194951 -19.715516 0 54500 -19.715516 -19.715516 -0.00036663523 -0.0019739052 0.00043797183 0.00043602771 -19.715516 0 54600 -19.715516 -19.715516 0.0014808316 0.0012707952 0.0035829904 -0.00041129097 -19.715516 0 54700 -19.715516 -19.715516 2.5550278e-05 0.00017661142 0.00013278809 -0.00023274867 -19.715516 0 54800 -19.715516 -19.715516 -0.00020097293 -0.00099936506 -0.0013094373 0.0017058836 -19.715516 0 54858 -19.715516 -19.715516 6.1118456e-05 -1.1906443e-05 6.4313964e-06 0.00018883041 -19.715516 0 Loop time of 51.2899 on 1 procs for 890 steps with 116 atoms 37.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.715392632 -19.7155156655 -19.7155156655 Force two-norm initial, final = 0.0607048 1.24236e-06 Force max component initial, final = 0.0537493 7.92062e-07 Final line search alpha, max atom move = 1 7.92062e-07 Iterations, force evaluations = 890 1779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.117 | 50.117 | 50.117 | 0.0 | 97.71 Neigh | 0.094908 | 0.094908 | 0.094908 | 0.0 | 0.19 Comm | 0.32565 | 0.32565 | 0.32565 | 0.0 | 0.63 Output | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.00 Modify | 0.0030611 | 0.0030611 | 0.0030611 | 0.0 | 0.01 Other | | 0.7487 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134979 ave 134979 max 134979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134979 Ave neighs/atom = 1163.61 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 : 54858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54858 -19.720745 -19.720745 -6.3584666 5.0143585 -7.2146453 -16.875113 -19.720745 0 54900 -19.720947 -19.720947 1.0072195 0.80819348 3.02252 -0.8090551 -19.720947 0 55000 -19.720956 -19.720956 -0.15989954 -0.0081663607 -0.15799088 -0.3135414 -19.720956 0 55100 -19.720956 -19.720956 0.016150196 0.029741549 0.011414892 0.0072941481 -19.720956 0 55200 -19.720956 -19.720956 -0.00062130944 0.00031156592 -0.0023658394 0.00019034513 -19.720956 0 55300 -19.720956 -19.720956 0.0034744651 0.0014772223 0.0058624885 0.0030836845 -19.720956 0 55400 -19.720956 -19.720956 0.0014157084 0.00197754 0.0018337829 0.0004358022 -19.720956 0 55500 -19.720956 -19.720956 9.1672156e-05 0.00019922313 6.1096279e-06 6.968371e-05 -19.720956 0 55564 -19.720956 -19.720956 8.9347626e-08 1.3040522e-07 -9.4825793e-08 2.3246346e-07 -19.720956 0 Loop time of 42.9609 on 1 procs for 706 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 = -19.7207446263 -19.7209560848 -19.7209560848 Force two-norm initial, final = 0.0809689 1.17093e-07 Force max component initial, final = 0.0707719 2.54805e-08 Final line search alpha, max atom move = 0.5 1.27402e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.536 | 41.536 | 41.536 | 0.0 | 96.68 Neigh | 0.15308 | 0.15308 | 0.15308 | 0.0 | 0.36 Comm | 0.39198 | 0.39198 | 0.39198 | 0.0 | 0.91 Output | 0.0097094 | 0.0097094 | 0.0097094 | 0.0 | 0.02 Modify | 0.060714 | 0.060714 | 0.060714 | 0.0 | 0.14 Other | | 0.8092 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134926 ave 134926 max 134926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134926 Ave neighs/atom = 1163.16 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 : 55564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55564 -19.727035 -19.727035 -7.3176816 6.6682237 -9.1748897 -19.446379 -19.727035 0 55600 -19.727292 -19.727292 -0.60233575 -4.4287924 2.978198 -0.35641287 -19.727292 0 55700 -19.727318 -19.727318 0.012728293 0.021292741 0.018987904 -0.0020957667 -19.727318 0 55800 -19.727319 -19.727319 0.036563949 -0.035655806 0.019603617 0.12574404 -19.727319 0 55900 -19.727319 -19.727319 0.0090116678 0.0062247664 0.0092916316 0.011518605 -19.727319 0 55986 -19.727319 -19.727319 0.0022929429 0.0024125331 0.0040738077 0.00039248784 -19.727319 0 Loop time of 21.4202 on 1 procs for 422 steps with 116 atoms 40.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7270350667 -19.727318579 -19.727318579 Force two-norm initial, final = 0.0957221 1.99802e-05 Force max component initial, final = 0.0815402 1.70795e-05 Final line search alpha, max atom move = 1 1.70795e-05 Iterations, force evaluations = 422 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.662 | 20.662 | 20.662 | 0.0 | 96.46 Neigh | 0.19214 | 0.19214 | 0.19214 | 0.0 | 0.90 Comm | 0.1574 | 0.1574 | 0.1574 | 0.0 | 0.73 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0012856 | 0.0012856 | 0.0012856 | 0.0 | 0.01 Other | | 0.4073 | | | 1.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134968 ave 134968 max 134968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134968 Ave neighs/atom = 1163.52 Neighbor list builds = 35 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55986 -19.733537 -19.733537 -7.4047707 8.3968108 -10.929339 -19.681784 -19.733537 0 56000 -19.733754 -19.733754 -0.54959904 0.73032466 -10.283492 7.9043707 -19.733754 0 56100 -19.733828 -19.733828 0.10173593 0.078450545 0.17134979 0.055407458 -19.733828 0 56200 -19.733829 -19.733829 0.066162548 0.078446578 0.059410268 0.060630799 -19.733829 0 56300 -19.73383 -19.73383 0.15968222 0.054775581 0.17206912 0.25220196 -19.73383 0 56400 -19.733834 -19.733834 -0.022968184 -0.066325479 -0.01184047 0.0092613968 -19.733834 0 56500 -19.733834 -19.733834 0.0014468276 -0.0019138618 0.002151183 0.0041031616 -19.733834 0 56600 -19.733834 -19.733834 8.4299011e-06 8.8667342e-06 5.3717627e-05 -3.7294658e-05 -19.733834 0 56700 -19.733834 -19.733834 1.2599043e-05 7.1295019e-06 1.808903e-05 1.2578596e-05 -19.733834 0 56800 -19.733834 -19.733834 4.5969731e-07 2.7453084e-07 7.3132882e-07 3.7323228e-07 -19.733834 0 56857 -19.733834 -19.733834 1.235854e-10 2.8190531e-09 -1.2578478e-09 -1.1904491e-09 -19.733834 0 Loop time of 42.4954 on 1 procs for 871 steps with 116 atoms 42.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7335367576 -19.7338338061 -19.7338338061 Force two-norm initial, final = 0.102021 2.43207e-11 Force max component initial, final = 0.0825096 1.18133e-11 Final line search alpha, max atom move = 1 1.18133e-11 Iterations, force evaluations = 871 1741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.382 | 41.382 | 41.382 | 0.0 | 97.38 Neigh | 0.17937 | 0.17937 | 0.17937 | 0.0 | 0.42 Comm | 0.295 | 0.295 | 0.295 | 0.0 | 0.69 Output | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.00 Modify | 0.0026705 | 0.0026705 | 0.0026705 | 0.0 | 0.01 Other | | 0.6356 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135000 ave 135000 max 135000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135000 Ave neighs/atom = 1163.79 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 : 56857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56857 -19.739084 -19.739084 -6.1952034 10.209539 -12.300335 -16.494814 -19.739084 0 56900 -19.739297 -19.739297 -0.16276339 -0.28737747 0.073668875 -0.27458157 -19.739297 0 57000 -19.739306 -19.739306 -0.020086784 -0.020765987 -0.035425044 -0.0040693206 -19.739306 0 57100 -19.739306 -19.739306 -0.064692731 -0.056369695 -0.048219801 -0.089488698 -19.739306 0 57200 -19.739306 -19.739306 0.0042734985 0.0029080234 0.0052216624 0.0046908098 -19.739306 0 57300 -19.739306 -19.739306 0.00054052154 -0.0045565322 -0.0040212441 0.010199341 -19.739306 0 57400 -19.739306 -19.739306 -0.0018129071 -0.00071407896 -0.00082222354 -0.0039024188 -19.739306 0 57500 -19.739306 -19.739306 0.0057122854 0.0052628596 0.0052680136 0.006605983 -19.739306 0 57565 -19.739306 -19.739306 -0.0001961287 0.00030722623 -0.00074310765 -0.00015250467 -19.739306 0 Loop time of 35.5841 on 1 procs for 708 steps with 116 atoms 40.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7390843273 -19.7393058959 -19.7393058959 Force two-norm initial, final = 0.0972662 3.45013e-06 Force max component initial, final = 0.0691345 3.11461e-06 Final line search alpha, max atom move = 1 3.11461e-06 Iterations, force evaluations = 708 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.603 | 34.603 | 34.603 | 0.0 | 97.24 Neigh | 0.17688 | 0.17688 | 0.17688 | 0.0 | 0.50 Comm | 0.23065 | 0.23065 | 0.23065 | 0.0 | 0.65 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0021789 | 0.0021789 | 0.0021789 | 0.0 | 0.01 Other | | 0.5708 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135109 ave 135109 max 135109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135109 Ave neighs/atom = 1164.73 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 : 57565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57565 -19.742066 -19.742066 -3.218214 11.915675 -12.971449 -8.5988679 -19.742066 0 57600 -19.742155 -19.742155 -0.9582381 -0.44711676 -0.77740618 -1.6501914 -19.742155 0 57700 -19.742162 -19.742162 -0.025637121 0.3361461 -0.28134661 -0.13171085 -19.742162 0 57800 -19.742163 -19.742163 -0.13099183 -0.083588429 -0.10639474 -0.20299233 -19.742163 0 57900 -19.742163 -19.742163 0.0054522602 -0.0072093142 0.030211129 -0.0066450345 -19.742163 0 58000 -19.742163 -19.742163 -0.0085073229 0.011831819 -0.021259714 -0.016094074 -19.742163 0 58100 -19.742163 -19.742163 0.0040371999 0.0044975188 0.0055719054 0.0020421754 -19.742163 0 58200 -19.742163 -19.742163 0.00010010863 -0.00098103316 0.00068421798 0.00059714106 -19.742163 0 58271 -19.742163 -19.742163 -5.4969039e-07 -2.4061578e-06 1.7915001e-07 5.779366e-07 -19.742163 0 Loop time of 39.014 on 1 procs for 706 steps with 116 atoms 38.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7420663799 -19.7421626173 -19.7421626173 Force two-norm initial, final = 0.0825991 3.19474e-07 Force max component initial, final = 0.0543576 7.14949e-08 Final line search alpha, max atom move = 0.5 3.57475e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.86 | 37.86 | 37.86 | 0.0 | 97.04 Neigh | 0.092931 | 0.092931 | 0.092931 | 0.0 | 0.24 Comm | 0.31581 | 0.31581 | 0.31581 | 0.0 | 0.81 Output | 0.024839 | 0.024839 | 0.024839 | 0.0 | 0.06 Modify | 0.0053022 | 0.0053022 | 0.0053022 | 0.0 | 0.01 Other | | 0.7155 | | | 1.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135090 ave 135090 max 135090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135090 Ave neighs/atom = 1164.57 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 : 58271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58271 -19.740741 -19.740741 1.6267257 13.133096 -12.648298 4.3953788 -19.740741 0 58300 -19.740815 -19.740815 0.087713769 0.45589553 0.046897462 -0.23965168 -19.740815 0 58400 -19.740822 -19.740822 0.21418917 0.48588967 0.049585017 0.10709282 -19.740822 0 58500 -19.740824 -19.740824 0.23335966 -0.061028125 0.22830848 0.53279863 -19.740824 0 58600 -19.740825 -19.740825 0.034884722 -0.052809015 0.049650821 0.10781236 -19.740825 0 58700 -19.740826 -19.740826 0.033725556 0.026239681 0.0066919656 0.068245022 -19.740826 0 58800 -19.740826 -19.740826 0.0010993063 -0.0042315933 0.0014855965 0.0060439159 -19.740826 0 58900 -19.740826 -19.740826 0.003441499 0.004161491 0.0051005785 0.0010624274 -19.740826 0 59000 -19.740826 -19.740826 0.00061549971 0.0005623707 0.00089866341 0.00038546503 -19.740826 0 59100 -19.740826 -19.740826 0.00042621639 0.00063128538 0.00052301662 0.00012434716 -19.740826 0 59200 -19.740826 -19.740826 0.00014132522 0.00024523424 7.2276868e-05 0.00010646455 -19.740826 0 59300 -19.740826 -19.740826 1.7436487e-05 1.9911268e-05 1.4693921e-05 1.7704273e-05 -19.740826 0 59328 -19.740826 -19.740826 -7.0581127e-10 -3.8064447e-09 4.9150343e-10 1.1975074e-09 -19.740826 0 Loop time of 59.0261 on 1 procs for 1057 steps with 116 atoms 38.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7407410066 -19.7408256177 -19.7408256177 Force two-norm initial, final = 0.0790326 2.70309e-09 Force max component initial, final = 0.0550301 5.04264e-10 Final line search alpha, max atom move = 0.5 2.52132e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.05 | 57.05 | 57.05 | 0.0 | 96.65 Neigh | 0.058653 | 0.058653 | 0.058653 | 0.0 | 0.10 Comm | 0.56487 | 0.56487 | 0.56487 | 0.0 | 0.96 Output | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.00 Modify | 0.005162 | 0.005162 | 0.005162 | 0.0 | 0.01 Other | | 1.346 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135154 ave 135154 max 135154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135154 Ave neighs/atom = 1165.12 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 : 59328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59328 -19.733995 -19.733995 7.9361119 13.448778 -11.206581 21.566139 -19.733995 0 59400 -19.734382 -19.734382 0.15647043 0.48722402 -0.5711528 0.55334008 -19.734382 0 59500 -19.734388 -19.734388 0.062378672 0.020677058 0.077940615 0.088518342 -19.734388 0 59600 -19.734389 -19.734389 0.01619147 0.0028035878 0.0056526777 0.040118143 -19.734389 0 59700 -19.734389 -19.734389 -0.0020151314 -0.00023252817 -0.0044110558 -0.0014018102 -19.734389 0 59800 -19.734389 -19.734389 -0.00036418223 -0.00059845313 -1.2388199e-05 -0.00048170536 -19.734389 0 59900 -19.734389 -19.734389 -5.0635376e-05 -2.7756612e-05 -5.3258981e-05 -7.0890533e-05 -19.734389 0 60000 -19.734389 -19.734389 -8.6473389e-06 2.1768968e-06 -1.4233654e-05 -1.388526e-05 -19.734389 0 60078 -19.734389 -19.734389 -1.9044143e-06 1.5063786e-06 -5.9728905e-06 -1.2467311e-06 -19.734389 0 Loop time of 44.8603 on 1 procs for 750 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 = -19.7339947773 -19.7343894911 -19.7343894911 Force two-norm initial, final = 0.118102 5.63182e-08 Force max component initial, final = 0.0903699 2.50398e-08 Final line search alpha, max atom move = 0.5 1.25199e-08 Iterations, force evaluations = 750 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.141 | 43.141 | 43.141 | 0.0 | 96.17 Neigh | 0.25315 | 0.25315 | 0.25315 | 0.0 | 0.56 Comm | 0.37138 | 0.37138 | 0.37138 | 0.0 | 0.83 Output | 0.0024655 | 0.0024655 | 0.0024655 | 0.0 | 0.01 Modify | 0.0036573 | 0.0036573 | 0.0036573 | 0.0 | 0.01 Other | | 1.088 | | | 2.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135035 ave 135035 max 135035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135035 Ave neighs/atom = 1164.09 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 : 60078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60078 -19.72211 -19.72211 14.301749 12.381014 -8.9326539 39.456887 -19.72211 0 60100 -19.723011 -19.723011 -0.68947801 -0.50189781 -1.4042081 -0.16232814 -19.723011 0 60200 -19.723154 -19.723154 0.076203178 -0.32115537 0.45233551 0.097429401 -19.723154 0 60300 -19.723156 -19.723156 0.0043213842 0.02634574 0.02365569 -0.037037278 -19.723156 0 60400 -19.723157 -19.723157 0.0058186503 -0.14775913 0.021937504 0.14327757 -19.723157 0 60500 -19.723157 -19.723157 -0.060004417 -0.039037982 -0.10605231 -0.034922959 -19.723157 0 60600 -19.723157 -19.723157 -0.0036038468 -0.010472652 0.056926904 -0.057265792 -19.723157 0 60700 -19.723157 -19.723157 0.0084756286 0.0084441995 0.0030022681 0.013980418 -19.723157 0 60800 -19.723157 -19.723157 0.0010213812 0.0021458732 0.0021198953 -0.0012016248 -19.723157 0 60900 -19.723157 -19.723157 0.0054897796 0.0064595253 0.0053728345 0.0046369791 -19.723157 0 61000 -19.723157 -19.723157 8.9896004e-06 6.8433941e-06 3.8280197e-06 1.6297387e-05 -19.723157 0 61094 -19.723157 -19.723157 -2.4365597e-06 -2.5227885e-06 -3.6141746e-06 -1.1727161e-06 -19.723157 0 Loop time of 50.8435 on 1 procs for 1016 steps with 116 atoms 42.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7221096924 -19.7231568632 -19.7231568632 Force two-norm initial, final = 0.180467 1.9473e-08 Force max component initial, final = 0.165372 1.5156e-08 Final line search alpha, max atom move = 1 1.5156e-08 Iterations, force evaluations = 1016 2031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.647 | 48.647 | 48.647 | 0.0 | 95.68 Neigh | 0.33834 | 0.33834 | 0.33834 | 0.0 | 0.67 Comm | 0.78945 | 0.78945 | 0.78945 | 0.0 | 1.55 Output | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.00 Modify | 0.0049577 | 0.0049577 | 0.0049577 | 0.0 | 0.01 Other | | 1.063 | | | 2.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134874 ave 134874 max 134874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134874 Ave neighs/atom = 1162.71 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 : 61094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61094 -19.706735 -19.706735 19.237111 10.036624 -6.3927901 54.067498 -19.706735 0 61100 -19.707954 -19.707954 -6.9417246 -11.818441 -20.103737 11.097004 -19.707954 0 61200 -19.70851 -19.70851 -0.80260256 -0.86073552 -0.27960385 -1.2674683 -19.70851 0 61300 -19.708512 -19.708512 -0.0077400502 -0.013448588 -0.1169513 0.10717974 -19.708512 0 61400 -19.708513 -19.708513 -0.007573278 -0.024010132 -0.024200926 0.025491224 -19.708513 0 61500 -19.708513 -19.708513 0.018751668 0.037832147 0.045123315 -0.026700457 -19.708513 0 61600 -19.708513 -19.708513 -0.01907737 -0.021016613 -0.015991123 -0.020224374 -19.708513 0 61700 -19.708513 -19.708513 -0.0001934263 0.001022907 -0.0012279401 -0.00037524578 -19.708513 0 61800 -19.708513 -19.708513 0.0048807528 0.0046412066 0.0050300134 0.0049710384 -19.708513 0 61900 -19.708513 -19.708513 0.00033731591 2.5929462e-05 0.00033523882 0.00065077945 -19.708513 0 61977 -19.708513 -19.708513 -4.7439858e-05 -0.00017218697 0.00010281403 -7.2946638e-05 -19.708513 0 Loop time of 47.6681 on 1 procs for 883 steps with 116 atoms 42.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7067350912 -19.7085130728 -19.7085130728 Force two-norm initial, final = 0.236336 9.25335e-07 Force max component initial, final = 0.226692 7.22324e-07 Final line search alpha, max atom move = 1 7.22324e-07 Iterations, force evaluations = 883 1761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.747 | 45.747 | 45.747 | 0.0 | 95.97 Neigh | 0.40955 | 0.40955 | 0.40955 | 0.0 | 0.86 Comm | 0.56708 | 0.56708 | 0.56708 | 0.0 | 1.19 Output | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.00 Modify | 0.010011 | 0.010011 | 0.010011 | 0.0 | 0.02 Other | | 0.9334 | | | 1.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134834 ave 134834 max 134834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134834 Ave neighs/atom = 1162.36 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61977 -19.689967 -19.689967 21.886127 6.9829587 -4.1747588 62.850182 -19.689967 0 62000 -19.691965 -19.691965 -1.1711073 0.011334674 -0.99809306 -2.5265635 -19.691965 0 62100 -19.692224 -19.692224 -0.008797388 -0.22275745 -0.17026836 0.36663365 -19.692224 0 62200 -19.692229 -19.692229 -0.016217304 0.0087722493 0.12774053 -0.18516469 -19.692229 0 62300 -19.692231 -19.692231 0.29080396 0.29986602 0.068706527 0.50383933 -19.692231 0 62400 -19.692235 -19.692235 0.025943873 0.0072483222 0.031537333 0.039045964 -19.692235 0 62500 -19.692235 -19.692235 0.00071236968 -0.00012334858 0.0025643008 -0.00030384315 -19.692235 0 62600 -19.692235 -19.692235 0.0001087153 0.00027906435 4.7980277e-05 -8.9872186e-07 -19.692235 0 62605 -19.692235 -19.692235 -4.9813441e-05 -1.3847627e-05 -2.5282057e-05 -0.00011031064 -19.692235 0 Loop time of 29.5868 on 1 procs for 628 steps with 116 atoms 43.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6899674509 -19.6922345605 -19.6922345605 Force two-norm initial, final = 0.270622 5.8147e-07 Force max component initial, final = 0.263648 4.62688e-07 Final line search alpha, max atom move = 1 4.62688e-07 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.119 | 28.119 | 28.119 | 0.0 | 95.04 Neigh | 0.447 | 0.447 | 0.447 | 0.0 | 1.51 Comm | 0.39584 | 0.39584 | 0.39584 | 0.0 | 1.34 Output | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.00 Modify | 0.0028071 | 0.0028071 | 0.0028071 | 0.0 | 0.01 Other | | 0.6212 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134741 ave 134741 max 134741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134741 Ave neighs/atom = 1161.56 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 : 62605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62605 -19.673453 -19.673453 22.381301 4.005005 -2.5385365 65.677434 -19.673453 0 62700 -19.675796 -19.675796 1.0932933 2.219235 0.91002385 0.15062112 -19.675796 0 62800 -19.675844 -19.675844 0.015728189 -0.33527455 0.64877347 -0.26631435 -19.675844 0 62900 -19.675845 -19.675845 -0.01379501 0.048379549 0.15405728 -0.24382186 -19.675845 0 63000 -19.675846 -19.675846 0.029815536 0.10700597 -0.039435108 0.021875746 -19.675846 0 63100 -19.675846 -19.675846 0.0032048398 0.0015266825 -0.0013984403 0.0094862774 -19.675846 0 63200 -19.675846 -19.675846 -0.00078434835 -0.00095240014 -0.0011243322 -0.00027631275 -19.675846 0 63300 -19.675846 -19.675846 -5.1196385e-06 0.00010062586 4.767117e-05 -0.00016365594 -19.675846 0 63331 -19.675846 -19.675846 -1.80124e-07 4.5651932e-07 -1.4476402e-06 4.5074893e-07 -19.675846 0 Loop time of 37.0539 on 1 procs for 726 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 = -19.673453222 -19.6758458967 -19.6758458967 Force two-norm initial, final = 0.281236 5.59861e-08 Force max component initial, final = 0.27567 1.22788e-08 Final line search alpha, max atom move = 0.5 6.13941e-09 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.459 | 35.459 | 35.459 | 0.0 | 95.70 Neigh | 0.33622 | 0.33622 | 0.33622 | 0.0 | 0.91 Comm | 0.34483 | 0.34483 | 0.34483 | 0.0 | 0.93 Output | 0.005116 | 0.005116 | 0.005116 | 0.0 | 0.01 Modify | 0.024601 | 0.024601 | 0.024601 | 0.0 | 0.07 Other | | 0.8841 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134621 ave 134621 max 134621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134621 Ave neighs/atom = 1160.53 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 : 63331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63331 -19.658137 -19.658137 21.350283 1.5049314 -1.4191044 63.965023 -19.658137 0 63400 -19.660313 -19.660313 -2.1201451 -6.1906813 -2.0408625 1.8711084 -19.660313 0 63500 -19.660363 -19.660363 -0.061702147 -0.035944209 -0.10626974 -0.042892495 -19.660363 0 63600 -19.660364 -19.660364 -0.056080787 0.14716956 -0.071911267 -0.24350065 -19.660364 0 63700 -19.660364 -19.660364 0.0010633871 0.0079988944 -0.0055504875 0.00074175425 -19.660364 0 63800 -19.660364 -19.660364 -0.0030072728 -0.0016036901 -0.0036555929 -0.0037625355 -19.660364 0 63900 -19.660364 -19.660364 1.2180548e-05 0.00080350222 -0.00018484536 -0.00058211521 -19.660364 0 64000 -19.660364 -19.660364 0.00026616635 0.00036153064 0.00020854789 0.00022842053 -19.660364 0 64100 -19.660364 -19.660364 -4.4207868e-06 6.6338184e-06 -4.0218502e-05 2.0322324e-05 -19.660364 0 64133 -19.660364 -19.660364 -6.402979e-07 3.4049145e-06 3.8399959e-07 -5.7098079e-06 -19.660364 0 Loop time of 38.0819 on 1 procs for 802 steps with 116 atoms 45.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6581369885 -19.6603638021 -19.6603638021 Force two-norm initial, final = 0.273372 2.86264e-08 Force max component initial, final = 0.268651 2.39797e-08 Final line search alpha, max atom move = 1 2.39797e-08 Iterations, force evaluations = 802 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.432 | 36.432 | 36.432 | 0.0 | 95.67 Neigh | 0.36907 | 0.36907 | 0.36907 | 0.0 | 0.97 Comm | 0.41259 | 0.41259 | 0.41259 | 0.0 | 1.08 Output | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.00 Modify | 0.0035405 | 0.0035405 | 0.0035405 | 0.0 | 0.01 Other | | 0.8637 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134529 ave 134529 max 134529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134529 Ave neighs/atom = 1159.73 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 : 64133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64133 -19.644442 -19.644442 19.454123 -0.28566016 -0.71518951 59.363218 -19.644442 0 64200 -19.646276 -19.646276 0.14624028 2.4361638 0.34956491 -2.3470078 -19.646276 0 64300 -19.646345 -19.646345 -0.016886614 -0.053866524 -0.0063653356 0.0095720174 -19.646345 0 64400 -19.646346 -19.646346 0.0034026374 -0.0036999946 0.00076127276 0.013146634 -19.646346 0 64500 -19.646346 -19.646346 0.00025257796 0.00038661265 1.2839138e-05 0.00035828208 -19.646346 0 64559 -19.646346 -19.646346 4.9580301e-05 8.0313897e-05 2.3085092e-05 4.5341915e-05 -19.646346 0 Loop time of 20.5524 on 1 procs for 426 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 = -19.6444424671 -19.6463457048 -19.6463457048 Force two-norm initial, final = 0.253624 7.27964e-07 Force max component initial, final = 0.24948 3.37762e-07 Final line search alpha, max atom move = 0.5 1.68881e-07 Iterations, force evaluations = 426 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.462 | 19.462 | 19.462 | 0.0 | 94.70 Neigh | 0.35515 | 0.35515 | 0.35515 | 0.0 | 1.73 Comm | 0.21233 | 0.21233 | 0.21233 | 0.0 | 1.03 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.002074 | 0.002074 | 0.002074 | 0.0 | 0.01 Other | | 0.5203 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134473 ave 134473 max 134473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134473 Ave neighs/atom = 1159.25 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 : 64559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64559 -19.632505 -19.632505 17.190359 -1.3986929 -0.29953231 53.269303 -19.632505 0 64600 -19.633915 -19.633915 -0.86597726 -1.7072376 0.35559753 -1.2462917 -19.633915 0 64700 -19.634025 -19.634025 -0.14244416 0.35959726 0.17896729 -0.96589703 -19.634025 0 64800 -19.634031 -19.634031 0.078442861 -0.077207607 0.0066311255 0.30590507 -19.634031 0 64900 -19.634033 -19.634033 -0.023403979 -0.085757538 -0.059788549 0.07533415 -19.634033 0 65000 -19.634033 -19.634033 -0.020733782 -0.026801661 -0.024578382 -0.010821303 -19.634033 0 65100 -19.634034 -19.634034 -0.00031932492 -0.0036000844 -0.0034560513 0.0060981609 -19.634034 0 65200 -19.634034 -19.634034 0.00095245126 0.00072877998 0.00061256637 0.0015160074 -19.634034 0 65277 -19.634034 -19.634034 -7.0679629e-05 -2.1914852e-05 -5.7728562e-05 -0.00013239547 -19.634034 0 Loop time of 34.7486 on 1 procs for 718 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 = -19.6325049494 -19.6340335271 -19.6340335271 Force two-norm initial, final = 0.227667 1.51102e-06 Force max component initial, final = 0.224004 5.56729e-07 Final line search alpha, max atom move = 1 5.56729e-07 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.782 | 32.782 | 32.782 | 0.0 | 94.34 Neigh | 0.58358 | 0.58358 | 0.58358 | 0.0 | 1.68 Comm | 0.47037 | 0.47037 | 0.47037 | 0.0 | 1.35 Output | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.00 Modify | 0.0032706 | 0.0032706 | 0.0032706 | 0.0 | 0.01 Other | | 0.9089 | | | 2.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134402 ave 134402 max 134402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134402 Ave neighs/atom = 1158.64 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 : 65277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65277 -19.622319 -19.622319 14.697321 -2.0685778 -0.087645194 46.248187 -19.622319 0 65300 -19.623337 -19.623337 -0.43974047 3.0011261e-05 -0.9150884 -0.40416301 -19.623337 0 65400 -19.623472 -19.623472 -0.079512237 -0.18912665 0.39946235 -0.44887241 -19.623472 0 65500 -19.623474 -19.623474 0.16688382 0.071388917 0.18098031 0.24828223 -19.623474 0 65600 -19.623476 -19.623476 0.18140504 0.21938033 -0.049377782 0.37421256 -19.623476 0 65700 -19.623482 -19.623482 -0.0031496756 -0.018130924 0.0020004112 0.0066814862 -19.623482 0 65800 -19.623482 -19.623482 0.010971121 9.7465887e-05 0.019092517 0.013723381 -19.623482 0 65900 -19.623482 -19.623482 -0.00065165768 0.0043759183 -0.0056684986 -0.00066239273 -19.623482 0 66000 -19.623482 -19.623482 0.0004756376 0.0005165994 0.0004142504 0.000496063 -19.623482 0 66025 -19.623482 -19.623482 0.00066445575 0.00091588326 -0.0002028704 0.0012803544 -19.623482 0 Loop time of 32.1483 on 1 procs for 748 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6223185511 -19.6234818316 -19.6234818316 Force two-norm initial, final = 0.197825 6.84386e-06 Force max component initial, final = 0.194586 5.38697e-06 Final line search alpha, max atom move = 1 5.38697e-06 Iterations, force evaluations = 748 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.646 | 30.646 | 30.646 | 0.0 | 95.33 Neigh | 0.18897 | 0.18897 | 0.18897 | 0.0 | 0.59 Comm | 0.45994 | 0.45994 | 0.45994 | 0.0 | 1.43 Output | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.00 Modify | 0.045902 | 0.045902 | 0.045902 | 0.0 | 0.14 Other | | 0.8064 | | | 2.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134282 ave 134282 max 134282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134282 Ave neighs/atom = 1157.6 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 : 66025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66025 -19.613806 -19.613806 12.292737 -2.2905872 0.04186327 39.126935 -19.613806 0 66100 -19.614638 -19.614638 0.10263005 0.093871211 0.11287532 0.10114362 -19.614638 0 66200 -19.614647 -19.614647 -0.2713294 -0.075501675 -0.45111736 -0.28736918 -19.614647 0 66300 -19.614648 -19.614648 -0.035034113 0.0075298395 -0.070539352 -0.042092826 -19.614648 0 66400 -19.614648 -19.614648 0.0058833575 0.033173293 -0.082081206 0.066557986 -19.614648 0 66500 -19.614648 -19.614648 0.00034351044 -0.00023596979 1.1032187e-05 0.0012554689 -19.614648 0 66590 -19.614648 -19.614648 -1.5664904e-05 3.5795719e-05 -2.7105003e-05 -5.5685428e-05 -19.614648 0 Loop time of 23.7541 on 1 procs for 565 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 = -19.6138058625 -19.6146478872 -19.6146478872 Force two-norm initial, final = 0.167508 3.91406e-07 Force max component initial, final = 0.164705 2.34408e-07 Final line search alpha, max atom move = 0.5 1.17204e-07 Iterations, force evaluations = 565 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.933 | 22.933 | 22.933 | 0.0 | 96.54 Neigh | 0.19233 | 0.19233 | 0.19233 | 0.0 | 0.81 Comm | 0.24352 | 0.24352 | 0.24352 | 0.0 | 1.03 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0024099 | 0.0024099 | 0.0024099 | 0.0 | 0.01 Other | | 0.3825 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134238 ave 134238 max 134238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134238 Ave neighs/atom = 1157.22 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 : 66590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66590 -19.606877 -19.606877 9.9829566 -2.2294027 0.08802268 32.09025 -19.606877 0 66600 -19.607285 -19.607285 3.3888595 -3.8597359 -1.8116363 15.837951 -19.607285 0 66700 -19.607452 -19.607452 0.14923448 0.84151412 -0.11377808 -0.28003261 -19.607452 0 66800 -19.607452 -19.607452 -0.098010293 0.028035717 -0.13671599 -0.18535061 -19.607452 0 66900 -19.607452 -19.607452 0.017537294 0.019743061 -0.0083827397 0.04125156 -19.607452 0 67000 -19.607452 -19.607452 0.0020641175 0.0017319313 0.0025496221 0.001910799 -19.607452 0 67100 -19.607452 -19.607452 0.00041457735 -0.00028937593 -0.0011402148 0.0026733227 -19.607452 0 67200 -19.607452 -19.607452 0.00065398882 0.0011713968 0.0006739687 0.00011660094 -19.607452 0 67300 -19.607452 -19.607452 -0.00091787625 -0.00130466 -0.0013539605 -9.5008221e-05 -19.607452 0 67400 -19.607452 -19.607452 -0.00012675219 -0.00021404914 -3.3307733e-05 -0.0001328997 -19.607452 0 67500 -19.607452 -19.607452 -3.9292768e-05 -4.6790033e-05 -2.9423499e-05 -4.1664771e-05 -19.607452 0 67583 -19.607452 -19.607452 -3.6317376e-08 1.7328242e-07 -2.7258604e-07 -9.6485119e-09 -19.607452 0 Loop time of 38.3537 on 1 procs for 993 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.606877356 -19.6074522417 -19.6074522417 Force two-norm initial, final = 0.137501 1.94885e-09 Force max component initial, final = 0.135141 1.1483e-09 Final line search alpha, max atom move = 1 1.1483e-09 Iterations, force evaluations = 993 1981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.124 | 37.124 | 37.124 | 0.0 | 96.79 Neigh | 0.096752 | 0.096752 | 0.096752 | 0.0 | 0.25 Comm | 0.34221 | 0.34221 | 0.34221 | 0.0 | 0.89 Output | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.00 Modify | 0.0039575 | 0.0039575 | 0.0039575 | 0.0 | 0.01 Other | | 0.7864 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134214 ave 134214 max 134214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134214 Ave neighs/atom = 1157.02 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 : 67583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67583 -19.601443 -19.601443 7.8334373 -1.9184103 0.093229882 25.325492 -19.601443 0 67600 -19.601749 -19.601749 -0.86581774 -1.0454642 -0.46769207 -1.084297 -19.601749 0 67700 -19.601806 -19.601806 -0.059192276 -0.074713519 0.044632106 -0.14749541 -19.601806 0 67800 -19.601807 -19.601807 -0.053012842 0.14534419 -0.16668578 -0.13769693 -19.601807 0 67900 -19.601807 -19.601807 0.069189421 -0.08024853 0.10946599 0.1783508 -19.601807 0 68000 -19.601807 -19.601807 0.0037239776 0.0032397874 0.0029166866 0.0050154589 -19.601807 0 68100 -19.601807 -19.601807 0.0027213712 0.0012099024 0.0012112823 0.0057429288 -19.601807 0 68200 -19.601807 -19.601807 0.0035399965 0.0045377019 0.0030140907 0.0030681969 -19.601807 0 68300 -19.601807 -19.601807 -0.0086456471 -0.0073751412 -0.0087938758 -0.0097679245 -19.601807 0 68400 -19.601807 -19.601807 0.0026391529 0.0023554416 0.00074789811 0.0048141189 -19.601807 0 68500 -19.601807 -19.601807 -3.1752445e-05 0.00010753122 -7.3830772e-05 -0.00012895778 -19.601807 0 68538 -19.601807 -19.601807 0.00029429883 0.0011577348 5.0662488e-06 -0.00027990457 -19.601807 0 Loop time of 33.0844 on 1 procs for 955 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6014432675 -19.6018072593 -19.6018072593 Force two-norm initial, final = 0.108578 5.02801e-06 Force max component initial, final = 0.106691 4.87881e-06 Final line search alpha, max atom move = 1 4.87881e-06 Iterations, force evaluations = 955 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.972 | 31.972 | 31.972 | 0.0 | 96.64 Neigh | 0.19176 | 0.19176 | 0.19176 | 0.0 | 0.58 Comm | 0.26651 | 0.26651 | 0.26651 | 0.0 | 0.81 Output | 0.015088 | 0.015088 | 0.015088 | 0.0 | 0.05 Modify | 0.020022 | 0.020022 | 0.020022 | 0.0 | 0.06 Other | | 0.6188 | | | 1.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134249 ave 134249 max 134249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134249 Ave neighs/atom = 1157.32 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68538 -19.597428 -19.597428 5.7469017 -1.5259056 0.088041881 18.678569 -19.597428 0 68600 -19.597625 -19.597625 -0.09986535 -0.1646798 -0.08910486 -0.045811394 -19.597625 0 68700 -19.597633 -19.597633 0.017421303 0.028399991 -0.0018072202 0.025671138 -19.597633 0 68800 -19.597633 -19.597633 0.014460411 0.03699942 0.010966471 -0.0045846586 -19.597633 0 68900 -19.597633 -19.597633 -1.8904747e-05 2.1200189e-05 -9.9165967e-05 2.1251536e-05 -19.597633 0 69000 -19.597633 -19.597633 -7.2162323e-05 0.0026853041 -0.0017311069 -0.0011706842 -19.597633 0 69077 -19.597633 -19.597633 -1.6885949e-05 -3.156086e-05 -1.281611e-05 -6.2808771e-06 -19.597633 0 Loop time of 24.2488 on 1 procs for 539 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5974283533 -19.5976328646 -19.5976328646 Force two-norm initial, final = 0.0801476 1.9416e-07 Force max component initial, final = 0.0787114 1.33028e-07 Final line search alpha, max atom move = 1 1.33028e-07 Iterations, force evaluations = 539 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.583 | 23.583 | 23.583 | 0.0 | 97.25 Neigh | 0.082863 | 0.082863 | 0.082863 | 0.0 | 0.34 Comm | 0.22231 | 0.22231 | 0.22231 | 0.0 | 0.92 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0018139 | 0.0018139 | 0.0018139 | 0.0 | 0.01 Other | | 0.3588 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134250 ave 134250 max 134250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134250 Ave neighs/atom = 1157.33 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 : 69077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69077 -19.594768 -19.594768 3.7517412 -1.0986351 0.045891169 12.307968 -19.594768 0 69100 -19.594851 -19.594851 -0.10745095 -0.12361108 0.00049741287 -0.1992392 -19.594851 0 69200 -19.594862 -19.594862 0.015722961 0.13338339 0.021177258 -0.10739176 -19.594862 0 69300 -19.594862 -19.594862 0.023981891 -0.00059597182 -0.0069716155 0.07951326 -19.594862 0 69400 -19.594862 -19.594862 -0.033871775 -0.06320265 0.02125962 -0.059672295 -19.594862 0 69500 -19.594863 -19.594863 0.0028641816 0.0069665591 0.00044932099 0.0011766646 -19.594863 0 69600 -19.594863 -19.594863 -0.0054599244 -0.0021945415 -0.0088115062 -0.0053737255 -19.594863 0 69700 -19.594863 -19.594863 -5.8130802e-05 -0.00046443385 -1.2771884e-05 0.00030281333 -19.594863 0 69800 -19.594863 -19.594863 -2.1274376e-05 -0.00032489824 0.00013093525 0.00013013986 -19.594863 0 69900 -19.594863 -19.594863 1.831737e-06 2.781715e-05 -5.0885583e-06 -1.723338e-05 -19.594863 0 70000 -19.594863 -19.594863 -9.5792315e-09 -4.8399694e-09 -3.1099961e-08 7.2022356e-09 -19.594863 0 70093 -19.594863 -19.594863 -3.2317308e-08 1.1274938e-09 -2.6559315e-08 -7.1520102e-08 -19.594863 0 Loop time of 43.5912 on 1 procs for 1016 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5947684238 -19.5948626074 -19.5948626074 Force two-norm initial, final = 0.0528845 3.21956e-10 Force max component initial, final = 0.0518769 3.01452e-10 Final line search alpha, max atom move = 1 3.01452e-10 Iterations, force evaluations = 1016 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.231 | 42.231 | 42.231 | 0.0 | 96.88 Neigh | 0.11122 | 0.11122 | 0.11122 | 0.0 | 0.26 Comm | 0.4731 | 0.4731 | 0.4731 | 0.0 | 1.09 Output | 0.017332 | 0.017332 | 0.017332 | 0.0 | 0.04 Modify | 0.0030801 | 0.0030801 | 0.0030801 | 0.0 | 0.01 Other | | 0.755 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134273 ave 134273 max 134273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134273 Ave neighs/atom = 1157.53 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 : 70093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70093 -19.593421 -19.593421 1.9238682 -0.51711016 0.01060251 6.2781122 -19.593421 0 70100 -19.593441 -19.593441 0.42637256 0.67069006 0.75068508 -0.14225744 -19.593441 0 70200 -19.59345 -19.59345 -0.012101532 -0.015931129 0.0073173967 -0.027690864 -19.59345 0 70300 -19.593451 -19.593451 -0.0040380536 -0.024435194 0.052012411 -0.039691378 -19.593451 0 70400 -19.593451 -19.593451 -0.0054609331 -0.0062468831 -0.0055003036 -0.0046356125 -19.593451 0 70500 -19.593451 -19.593451 0.0033376329 0.0031135841 0.0030487447 0.0038505698 -19.593451 0 70600 -19.593451 -19.593451 -0.0016247436 -0.0017659043 -0.0017104746 -0.0013978519 -19.593451 0 70700 -19.593451 -19.593451 0.00029837218 0.00036362211 0.00037010101 0.00016139342 -19.593451 0 70800 -19.593451 -19.593451 -1.3688534e-06 -2.1910285e-05 -8.748023e-06 2.6551748e-05 -19.593451 0 70804 -19.593451 -19.593451 4.0768079e-07 1.3232959e-06 -8.5572481e-07 7.5547131e-07 -19.593451 0 Loop time of 23.9265 on 1 procs for 711 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.593421396 -19.5934507534 -19.5934507534 Force two-norm initial, final = 0.0270338 4.40062e-08 Force max component initial, final = 0.0264655 1.03991e-08 Final line search alpha, max atom move = 0.5 5.19957e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.348 | 23.348 | 23.348 | 0.0 | 97.58 Neigh | 0.030755 | 0.030755 | 0.030755 | 0.0 | 0.13 Comm | 0.2028 | 0.2028 | 0.2028 | 0.0 | 0.85 Output | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.00 Modify | 0.0035582 | 0.0035582 | 0.0035582 | 0.0 | 0.01 Other | | 0.3404 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134289 ave 134289 max 134289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134289 Ave neighs/atom = 1157.66 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 : 70804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70804 -19.593368 -19.593368 0.097908545 -0.033106014 -0.012402901 0.33923455 -19.593368 0 70900 -19.593374 -19.593374 0.030683789 0.074724153 0.027431963 -0.010104747 -19.593374 0 71000 -19.593374 -19.593374 -0.0082989572 -0.012252777 0.035468966 -0.04811306 -19.593374 0 71100 -19.593374 -19.593374 -0.011319576 -0.0059547743 -0.012263963 -0.015739992 -19.593374 0 71200 -19.593374 -19.593374 0.00070178498 6.0782743e-05 0.00014229296 0.0019022792 -19.593374 0 71300 -19.593374 -19.593374 2.1634599e-05 3.1376533e-05 1.3040017e-05 2.0487246e-05 -19.593374 0 71380 -19.593374 -19.593374 9.2235806e-08 2.5718104e-07 6.1154209e-08 -4.1627829e-08 -19.593374 0 Loop time of 19.3898 on 1 procs for 576 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5933680057 -19.5933744451 -19.5933744451 Force two-norm initial, final = 0.00274725 1.99793e-09 Force max component initial, final = 0.00143016 1.08424e-09 Final line search alpha, max atom move = 1 1.08424e-09 Iterations, force evaluations = 576 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.831 | 18.831 | 18.831 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15912 | 0.15912 | 0.15912 | 0.0 | 0.82 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0015943 | 0.0015943 | 0.0015943 | 0.0 | 0.01 Other | | 0.3979 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134273 ave 134273 max 134273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134273 Ave neighs/atom = 1157.53 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 : 71380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71380 -19.594608 -19.594608 -1.6367675 0.48894382 -0.027523002 -5.3717234 -19.594608 0 71400 -19.594629 -19.594629 -0.2441115 -0.25633124 -0.46509925 -0.010904018 -19.594629 0 71500 -19.594632 -19.594632 0.044389308 0.085215368 0.037008817 0.010943739 -19.594632 0 71600 -19.594632 -19.594632 0.0099908376 0.0054337128 -0.0072989535 0.031837754 -19.594632 0 71700 -19.594632 -19.594632 -0.009813449 -0.01043435 -0.0072299572 -0.011776039 -19.594632 0 71800 -19.594632 -19.594632 0.0024299746 0.0069837151 -0.0018752787 0.0021814872 -19.594632 0 71900 -19.594632 -19.594632 0.00010340447 -4.4782101e-05 -3.4662073e-05 0.00038965759 -19.594632 0 71901 -19.594632 -19.594632 7.3970077e-05 0.00030340485 2.0759788e-05 -0.00010225441 -19.594632 0 Loop time of 22.5719 on 1 procs for 521 steps with 116 atoms 52.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5946084377 -19.5946324064 -19.5946324064 Force two-norm initial, final = 0.0231705 1.67113e-06 Force max component initial, final = 0.0226464 1.27902e-06 Final line search alpha, max atom move = 1 1.27902e-06 Iterations, force evaluations = 521 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.991 | 21.991 | 21.991 | 0.0 | 97.43 Neigh | 0.070302 | 0.070302 | 0.070302 | 0.0 | 0.31 Comm | 0.1549 | 0.1549 | 0.1549 | 0.0 | 0.69 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.017677 | 0.017677 | 0.017677 | 0.0 | 0.08 Other | | 0.3376 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134256 ave 134256 max 134256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134256 Ave neighs/atom = 1157.38 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 : 71901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71901 -19.597163 -19.597163 -3.3649351 0.96563535 -0.082163353 -10.978277 -19.597163 0 72000 -19.597244 -19.597244 -0.0064512557 -0.012731486 -0.0082937444 0.0016714635 -19.597244 0 72100 -19.597244 -19.597244 0.02056927 0.03325945 0.01391666 0.0145317 -19.597244 0 72200 -19.597244 -19.597244 0.00011998552 -0.00059168085 0.00014597817 0.00080565923 -19.597244 0 72300 -19.597244 -19.597244 0.00017704538 0.00037915224 -0.00027363115 0.00042561505 -19.597244 0 72400 -19.597244 -19.597244 -0.0002184395 -0.00013919619 -9.0793974e-05 -0.00042532834 -19.597244 0 72500 -19.597244 -19.597244 1.583066e-05 -2.3397447e-06 2.8726104e-05 2.1105622e-05 -19.597244 0 72600 -19.597244 -19.597244 -9.98348e-07 -1.5821049e-06 1.8036566e-06 -3.2165957e-06 -19.597244 0 72700 -19.597244 -19.597244 -2.0681388e-08 -2.8008524e-08 -3.0397813e-08 -3.6378259e-09 -19.597244 0 72800 -19.597244 -19.597244 -2.4099458e-09 3.2144994e-10 -1.85148e-09 -5.6998073e-09 -19.597244 0 72816 -19.597244 -19.597244 1.2073249e-10 4.2598165e-10 2.7858096e-10 -3.4236515e-10 -19.597244 0 Loop time of 31.3302 on 1 procs for 915 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5971628503 -19.5972440616 -19.5972440616 Force two-norm initial, final = 0.0471659 2.81295e-12 Force max component initial, final = 0.0462797 1.79549e-12 Final line search alpha, max atom move = 1 1.79549e-12 Iterations, force evaluations = 915 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.538 | 30.538 | 30.538 | 0.0 | 97.47 Neigh | 0.11114 | 0.11114 | 0.11114 | 0.0 | 0.35 Comm | 0.2421 | 0.2421 | 0.2421 | 0.0 | 0.77 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0023773 | 0.0023773 | 0.0023773 | 0.0 | 0.01 Other | | 0.4364 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134176 ave 134176 max 134176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134176 Ave neighs/atom = 1156.69 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72816 -19.601074 -19.601074 -5.0792205 1.3829941 -0.11341943 -16.507236 -19.601074 0 72900 -19.601243 -19.601243 -0.15838558 -0.9910327 0.076536423 0.43933954 -19.601243 0 73000 -19.60125 -19.60125 0.29499592 0.56577727 0.40934602 -0.090135532 -19.60125 0 73100 -19.601252 -19.601252 -0.093514802 -0.052035323 -0.33299355 0.10448447 -19.601252 0 73200 -19.601253 -19.601253 0.038763041 0.068120156 0.030808813 0.017360155 -19.601253 0 73300 -19.601253 -19.601253 0.032564747 0.054130075 0.0048658843 0.038698282 -19.601253 0 73400 -19.601253 -19.601253 0.024776296 0.06151275 -0.016522598 0.029338736 -19.601253 0 73500 -19.601253 -19.601253 0.04297315 0.060560311 0.030326792 0.038032346 -19.601253 0 73600 -19.601253 -19.601253 -0.029169645 -0.026420156 -0.06420957 0.0031207918 -19.601253 0 73700 -19.601253 -19.601253 -0.0057351486 -0.0080656405 0.011000678 -0.020140483 -19.601253 0 73800 -19.601253 -19.601253 0.017162515 -0.010739125 0.032832799 0.029393869 -19.601253 0 73900 -19.601253 -19.601253 -0.0024766889 -0.0057432428 -0.00037549003 -0.0013113339 -19.601253 0 74000 -19.601253 -19.601253 -0.0002922861 0.0021156475 -0.004501801 0.0015092953 -19.601253 0 74100 -19.601253 -19.601253 0.00050772938 -0.00048057852 0.0011112265 0.00089254016 -19.601253 0 74200 -19.601253 -19.601253 0.00030171382 0.00046759023 7.9595623e-05 0.00035795561 -19.601253 0 74222 -19.601253 -19.601253 3.8870435e-05 9.4977677e-05 8.9544487e-05 -6.7910859e-05 -19.601253 0 Loop time of 44.9909 on 1 procs for 1406 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6010743151 -19.6012529989 -19.6012529989 Force two-norm initial, final = 0.070845 8.91578e-07 Force max component initial, final = 0.0695778 4.0024e-07 Final line search alpha, max atom move = 0.5 2.0012e-07 Iterations, force evaluations = 1406 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.712 | 43.712 | 43.712 | 0.0 | 97.16 Neigh | 0.1955 | 0.1955 | 0.1955 | 0.0 | 0.43 Comm | 0.30791 | 0.30791 | 0.30791 | 0.0 | 0.68 Output | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.00 Modify | 0.0038581 | 0.0038581 | 0.0038581 | 0.0 | 0.01 Other | | 0.7708 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134241 ave 134241 max 134241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134241 Ave neighs/atom = 1157.25 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 : 74222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74222 -19.606405 -19.606405 -6.8221576 1.6365049 -0.11286545 -21.990112 -19.606405 0 74300 -19.606714 -19.606714 -0.051255826 0.029074315 -0.098927074 -0.083914718 -19.606714 0 74400 -19.606722 -19.606722 -0.11333334 0.085030185 -0.29731454 -0.12771565 -19.606722 0 74500 -19.606723 -19.606723 -0.046748737 0.010835426 -0.0066931099 -0.14438853 -19.606723 0 74600 -19.606723 -19.606723 -0.0042570478 -0.0034697163 -0.0053793189 -0.0039221082 -19.606723 0 74700 -19.606723 -19.606723 -0.00035620072 -0.0012305913 -0.0025109353 0.0026729245 -19.606723 0 74800 -19.606723 -19.606723 -0.00040806355 -8.5417008e-05 -0.00069284548 -0.00044592815 -19.606723 0 74900 -19.606723 -19.606723 -4.1041535e-06 1.5541501e-06 5.3119494e-06 -1.917856e-05 -19.606723 0 74928 -19.606723 -19.606723 1.7308077e-09 8.3255367e-09 -1.1517464e-08 8.3843498e-09 -19.606723 0 Loop time of 19.0839 on 1 procs for 706 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6064050162 -19.6067228572 -19.6067228572 Force two-norm initial, final = 0.0942768 1.57941e-08 Force max component initial, final = 0.0926688 3.87168e-09 Final line search alpha, max atom move = 0.5 1.93584e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.564 | 18.564 | 18.564 | 0.0 | 97.28 Neigh | 0.078619 | 0.078619 | 0.078619 | 0.0 | 0.41 Comm | 0.15181 | 0.15181 | 0.15181 | 0.0 | 0.80 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0015955 | 0.0015955 | 0.0015955 | 0.0 | 0.01 Other | | 0.2876 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134273 ave 134273 max 134273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134273 Ave neighs/atom = 1157.53 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 : 74928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74928 -19.613234 -19.613234 -8.5193485 1.8656304 -0.11533523 -27.308341 -19.613234 0 75000 -19.613713 -19.613713 -0.22740093 -0.55469543 -0.22662956 0.099122205 -19.613713 0 75100 -19.61373 -19.61373 -0.10881698 -0.10532704 0.33418901 -0.5553129 -19.61373 0 75200 -19.613731 -19.613731 0.094120354 -0.10968655 0.23656226 0.15548535 -19.613731 0 75300 -19.613733 -19.613733 -0.014127181 0.018274866 -0.21600366 0.15534725 -19.613733 0 75400 -19.613733 -19.613733 -0.0083835811 0.0060615679 0.0010918703 -0.032304182 -19.613733 0 75500 -19.613733 -19.613733 0.017568474 0.011996921 0.02780542 0.012903082 -19.613733 0 75600 -19.613733 -19.613733 -0.0055487331 0.0034880559 -0.019470905 -0.00066335027 -19.613733 0 75700 -19.613733 -19.613733 -0.00030754321 -0.0016508953 -0.0022908288 0.0030190944 -19.613733 0 75800 -19.613733 -19.613733 0.00062882786 -0.0024091474 -0.0048573685 0.0091529994 -19.613733 0 75900 -19.613733 -19.613733 0.0019817568 -0.00030537794 0.00035590729 0.005894741 -19.613733 0 76000 -19.613733 -19.613733 1.4009788e-05 0.0010099376 -0.0012240559 0.00025614762 -19.613733 0 76100 -19.613733 -19.613733 0.00031209793 0.00011235371 0.00061191961 0.00021202047 -19.613733 0 76200 -19.613733 -19.613733 -0.0003124659 -0.00013437867 -0.00049199686 -0.00031102218 -19.613733 0 76262 -19.613733 -19.613733 0.00021818539 0.0002804802 0.00022364763 0.00015042835 -19.613733 0 Loop time of 43.9407 on 1 procs for 1334 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.613234307 -19.6137334095 -19.6137334095 Force two-norm initial, final = 0.117014 1.64719e-06 Force max component initial, final = 0.115048 1.18119e-06 Final line search alpha, max atom move = 1 1.18119e-06 Iterations, force evaluations = 1334 2665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.838 | 42.838 | 42.838 | 0.0 | 97.49 Neigh | 0.17455 | 0.17455 | 0.17455 | 0.0 | 0.40 Comm | 0.3153 | 0.3153 | 0.3153 | 0.0 | 0.72 Output | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.00 Modify | 0.0033779 | 0.0033779 | 0.0033779 | 0.0 | 0.01 Other | | 0.6089 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134331 ave 134331 max 134331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134331 Ave neighs/atom = 1158.03 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 : 76262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76262 -19.621648 -19.621648 -10.289048 1.8636017 -0.09906885 -32.631677 -19.621648 0 76300 -19.62232 -19.62232 -0.98545806 -1.3448288 -0.034813439 -1.5767319 -19.62232 0 76400 -19.622372 -19.622372 -0.061248682 -0.064433386 -0.058814443 -0.060498216 -19.622372 0 76500 -19.622372 -19.622372 0.022677657 0.019419435 0.062741116 -0.014127579 -19.622372 0 76600 -19.622372 -19.622372 0.014704983 0.017385998 0.0041304099 0.022598541 -19.622372 0 76700 -19.622372 -19.622372 -0.00023011776 -0.0016129847 -0.00098931438 0.0019119458 -19.622372 0 76800 -19.622372 -19.622372 -0.0013884384 -0.0040031066 -0.00062362462 0.00046141584 -19.622372 0 76900 -19.622372 -19.622372 -9.2407037e-05 -0.00017506361 -4.5068712e-05 -5.7088787e-05 -19.622372 0 76968 -19.622372 -19.622372 1.1376634e-08 5.9858957e-08 -9.6416891e-08 7.0687836e-08 -19.622372 0 Loop time of 20.9858 on 1 procs for 706 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6216482332 -19.6223723324 -19.6223723324 Force two-norm initial, final = 0.139701 4.54889e-08 Force max component initial, final = 0.137427 9.25844e-09 Final line search alpha, max atom move = 0.5 4.62922e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.377 | 20.377 | 20.377 | 0.0 | 97.10 Neigh | 0.12128 | 0.12128 | 0.12128 | 0.0 | 0.58 Comm | 0.1229 | 0.1229 | 0.1229 | 0.0 | 0.59 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.014224 | 0.014224 | 0.014224 | 0.0 | 0.07 Other | | 0.3498 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134323 ave 134323 max 134323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134323 Ave neighs/atom = 1157.96 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 : 76968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76968 -19.631731 -19.631731 -12.024415 1.6604425 -0.0017889668 -37.731899 -19.631731 0 77000 -19.632624 -19.632624 2.1543757 0.54146725 7.1603678 -1.2387079 -19.632624 0 77100 -19.632705 -19.632705 0.24488574 0.40007882 1.1681303 -0.83355187 -19.632705 0 77200 -19.632715 -19.632715 -0.22423104 -0.21123393 0.016126093 -0.47758529 -19.632715 0 77300 -19.632716 -19.632716 0.10887578 0.24702466 0.28460043 -0.20499776 -19.632716 0 77400 -19.63272 -19.63272 0.0020066956 -0.009670036 0.0043038752 0.011386248 -19.63272 0 77500 -19.63272 -19.63272 0.019262068 0.020895425 -0.0046280698 0.041518847 -19.63272 0 77600 -19.63272 -19.63272 0.0085490722 0.01351499 -0.015665842 0.027798068 -19.63272 0 77700 -19.63272 -19.63272 0.0026710316 0.0016172329 0.0038887123 0.0025071495 -19.63272 0 77800 -19.63272 -19.63272 -0.0020374864 0.0015578882 -0.0066201629 -0.0010501844 -19.63272 0 77864 -19.63272 -19.63272 -0.0003173644 -0.0016183031 0.00082971641 -0.00016350648 -19.63272 0 Loop time of 26.7391 on 1 procs for 896 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6317308468 -19.6327199992 -19.6327199992 Force two-norm initial, final = 0.161409 7.72366e-06 Force max component initial, final = 0.15884 6.80889e-06 Final line search alpha, max atom move = 1 6.80889e-06 Iterations, force evaluations = 896 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.978 | 25.978 | 25.978 | 0.0 | 97.15 Neigh | 0.18987 | 0.18987 | 0.18987 | 0.0 | 0.71 Comm | 0.16498 | 0.16498 | 0.16498 | 0.0 | 0.62 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.0023983 | 0.0023983 | 0.0023983 | 0.0 | 0.01 Other | | 0.4035 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134396 ave 134396 max 134396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134396 Ave neighs/atom = 1158.59 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77864 -19.643539 -19.643539 -13.773836 1.1123962 0.14913616 -42.583041 -19.643539 0 77900 -19.644668 -19.644668 0.21176094 3.2064241 -2.5384175 -0.032723757 -19.644668 0 78000 -19.644806 -19.644806 -0.32084017 -0.19884164 -0.13256605 -0.63111283 -19.644806 0 78100 -19.644823 -19.644823 -0.25640327 -0.54856629 -0.13325082 -0.087392716 -19.644823 0 78200 -19.644824 -19.644824 0.084759105 0.10906074 0.06978293 0.075433645 -19.644824 0 78300 -19.644825 -19.644825 0.043718399 0.087957821 0.001662762 0.041534615 -19.644825 0 78400 -19.644825 -19.644825 -0.022602711 0.016009973 -0.027235845 -0.05658226 -19.644825 0 78500 -19.644825 -19.644825 0.0062384613 0.027462031 0.03016245 -0.038909096 -19.644825 0 78600 -19.644825 -19.644825 -0.010919204 -0.0067940547 -0.00093638747 -0.025027169 -19.644825 0 78700 -19.644825 -19.644825 -0.010065805 -0.0083568232 -0.010374509 -0.011466082 -19.644825 0 78800 -19.644825 -19.644825 -0.0012146929 -0.0022825048 -0.0026069321 0.0012453581 -19.644825 0 78900 -19.644825 -19.644825 -6.9010119e-05 -0.0011735913 -0.00019611465 0.0011626756 -19.644825 0 79000 -19.644825 -19.644825 0.0010083871 0.0011104516 0.0010491713 0.00086553824 -19.644825 0 79100 -19.644825 -19.644825 0.00044800226 0.00070660656 0.00078318791 -0.00014578767 -19.644825 0 79200 -19.644825 -19.644825 -4.7156648e-06 6.1097853e-06 6.4810107e-06 -2.673779e-05 -19.644825 0 79272 -19.644825 -19.644825 -1.1782504e-08 1.6259035e-06 -1.6133317e-06 -4.7919381e-08 -19.644825 0 Loop time of 40.3496 on 1 procs for 1408 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 = -19.64353912 -19.6448252604 -19.6448252604 Force two-norm initial, final = 0.182019 2.07111e-08 Force max component initial, final = 0.179176 6.83704e-09 Final line search alpha, max atom move = 0.5 3.41852e-09 Iterations, force evaluations = 1408 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.222 | 39.222 | 39.222 | 0.0 | 97.21 Neigh | 0.19779 | 0.19779 | 0.19779 | 0.0 | 0.49 Comm | 0.28295 | 0.28295 | 0.28295 | 0.0 | 0.70 Output | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.00 Modify | 0.0039792 | 0.0039792 | 0.0039792 | 0.0 | 0.01 Other | | 0.6422 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134420 ave 134420 max 134420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134420 Ave neighs/atom = 1158.79 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79272 -19.657057 -19.657057 -15.386435 0.27759055 0.43265699 -46.869552 -19.657057 0 79300 -19.658486 -19.658486 1.0443679 0.17325968 4.2098227 -1.2499787 -19.658486 0 79400 -19.65864 -19.65864 -0.43676373 0.17271985 -0.53033188 -0.95267915 -19.65864 0 79500 -19.658649 -19.658649 -0.0063897625 0.027736164 -0.0055447457 -0.041360705 -19.658649 0 79600 -19.658649 -19.658649 -0.043778244 0.05508723 -0.065508026 -0.12091394 -19.658649 0 79700 -19.658649 -19.658649 0.0035939784 -3.404372e-05 0.0078806169 0.0029353622 -19.658649 0 79800 -19.658649 -19.658649 -0.0020305909 0.00095783844 -0.0048465275 -0.0022030835 -19.658649 0 79900 -19.658649 -19.658649 -0.00020491332 -0.00016474741 -0.0004901361 4.0143554e-05 -19.658649 0 79926 -19.658649 -19.658649 -9.1212145e-06 -0.00011220111 8.2070396e-05 2.7670724e-06 -19.658649 0 Loop time of 20.421 on 1 procs for 654 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6570569433 -19.6586489242 -19.6586489242 Force two-norm initial, final = 0.20025 6.49947e-07 Force max component initial, final = 0.197105 4.71524e-07 Final line search alpha, max atom move = 1 4.71524e-07 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.605 | 19.605 | 19.605 | 0.0 | 96.00 Neigh | 0.27193 | 0.27193 | 0.27193 | 0.0 | 1.33 Comm | 0.17777 | 0.17777 | 0.17777 | 0.0 | 0.87 Output | 0.013007 | 0.013007 | 0.013007 | 0.0 | 0.06 Modify | 0.0044343 | 0.0044343 | 0.0044343 | 0.0 | 0.02 Other | | 0.3492 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134538 ave 134538 max 134538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134538 Ave neighs/atom = 1159.81 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79926 -19.672119 -19.672119 -16.684478 -0.98621178 0.93052117 -49.997745 -19.672119 0 80000 -19.673919 -19.673919 -4.8860638 -4.3060321 -8.6598533 -1.6923058 -19.673919 0 80100 -19.673973 -19.673973 0.6404428 1.0053768 0.73955605 0.17639555 -19.673973 0 80200 -19.673975 -19.673975 -0.14662753 -0.48312084 -0.037739288 0.080977533 -19.673975 0 80300 -19.673976 -19.673976 -0.08976529 -0.059709524 -0.11523531 -0.094351032 -19.673976 0 80400 -19.673977 -19.673977 -0.037601759 -0.14871444 0.12888099 -0.09297183 -19.673977 0 80500 -19.673977 -19.673977 -0.0025132688 -0.015482625 0.0069665675 0.00097625112 -19.673977 0 80600 -19.673977 -19.673977 -0.010349963 -0.048219646 0.00020150158 0.016968256 -19.673977 0 80700 -19.673977 -19.673977 0.00072280258 -0.0015996902 0.0042388802 -0.00047078223 -19.673977 0 80750 -19.673977 -19.673977 0.000216092 0.00010443265 -4.6379661e-05 0.000590223 -19.673977 0 Loop time of 27.0788 on 1 procs for 824 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6721192481 -19.6739767642 -19.6739767642 Force two-norm initial, final = 0.21366 3.13303e-06 Force max component initial, final = 0.210135 2.48077e-06 Final line search alpha, max atom move = 1 2.48077e-06 Iterations, force evaluations = 824 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.092 | 26.092 | 26.092 | 0.0 | 96.36 Neigh | 0.43756 | 0.43756 | 0.43756 | 0.0 | 1.62 Comm | 0.15749 | 0.15749 | 0.15749 | 0.0 | 0.58 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.0019863 | 0.0019863 | 0.0019863 | 0.0 | 0.01 Other | | 0.3889 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134696 ave 134696 max 134696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134696 Ave neighs/atom = 1161.17 Neighbor list builds = 89 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80750 -19.688284 -19.688284 -17.525158 -2.7887211 1.727664 -51.514417 -19.688284 0 80800 -19.69016 -19.69016 2.1629631 -2.4817552 2.9207387 6.0499057 -19.69016 0 80900 -19.690293 -19.690293 -0.043900218 -0.19636928 -0.24140646 0.30607508 -19.690293 0 81000 -19.690294 -19.690294 -0.01512958 -0.12184046 -0.11146681 0.18791852 -19.690294 0 81100 -19.690294 -19.690294 -0.024383533 -0.15896482 0.045887096 0.039927129 -19.690294 0 81200 -19.690295 -19.690295 -0.035163649 -0.058683383 -0.0053490226 -0.041458542 -19.690295 0 81300 -19.690295 -19.690295 0.00047745217 -0.001355831 -0.0054318764 0.0082200639 -19.690295 0 81400 -19.690295 -19.690295 -0.044711673 -0.05075907 -0.023207533 -0.060168417 -19.690295 0 81500 -19.690295 -19.690295 -0.013984052 -0.017394251 -0.01044831 -0.014109594 -19.690295 0 81600 -19.690295 -19.690295 -0.00078217083 -8.6361548e-07 0.00031182859 -0.0026574775 -19.690295 0 81700 -19.690295 -19.690295 2.7908881e-05 0.00015066864 6.9690102e-06 -7.391101e-05 -19.690295 0 81800 -19.690295 -19.690295 3.4492085e-06 7.2751951e-06 1.9033382e-06 1.1690923e-06 -19.690295 0 81815 -19.690295 -19.690295 -6.330593e-08 -9.796253e-08 7.3030765e-10 -9.2685568e-08 -19.690295 0 Loop time of 30.2923 on 1 procs for 1065 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 = -19.688284002 -19.6902948052 -19.6902948052 Force two-norm initial, final = 0.220461 3.39305e-09 Force max component initial, final = 0.216374 6.83189e-10 Final line search alpha, max atom move = 0.5 3.41594e-10 Iterations, force evaluations = 1065 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.402 | 29.402 | 29.402 | 0.0 | 97.06 Neigh | 0.21925 | 0.21925 | 0.21925 | 0.0 | 0.72 Comm | 0.2005 | 0.2005 | 0.2005 | 0.0 | 0.66 Output | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.00 Modify | 0.0025184 | 0.0025184 | 0.0025184 | 0.0 | 0.01 Other | | 0.4679 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134840 ave 134840 max 134840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134840 Ave neighs/atom = 1162.41 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 : 81815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81815 -19.704698 -19.704698 -17.383849 -5.0438284 3.0179687 -50.125686 -19.704698 0 81900 -19.706621 -19.706621 0.60931985 2.3053544 0.1613033 -0.63869815 -19.706621 0 82000 -19.70664 -19.70664 -0.041060655 0.15162929 -0.12224217 -0.15256909 -19.70664 0 82100 -19.706641 -19.706641 -0.070630041 -0.10798841 -0.14256227 0.038660556 -19.706641 0 82200 -19.706642 -19.706642 -0.062102787 -0.12661141 -0.038856969 -0.020839981 -19.706642 0 82300 -19.706642 -19.706642 -0.003486052 -0.0099880611 0.0054301868 -0.0059002816 -19.706642 0 82400 -19.706642 -19.706642 -0.0084552846 -0.0045229608 0.0079002451 -0.028743138 -19.706642 0 82500 -19.706642 -19.706642 -0.00046579233 0.0001653907 -0.0002784065 -0.0012843612 -19.706642 0 82600 -19.706642 -19.706642 0.0036852501 0.0043184824 0.0053405011 0.0013967668 -19.706642 0 82700 -19.706642 -19.706642 9.2985894e-05 -0.0003872745 0.0003349751 0.00033125709 -19.706642 0 82800 -19.706642 -19.706642 2.7525177e-06 6.3553889e-07 6.5758423e-07 6.96443e-06 -19.706642 0 82900 -19.706642 -19.706642 -7.737835e-08 -1.4054432e-05 -1.800349e-06 1.5622646e-05 -19.706642 0 83000 -19.706642 -19.706642 3.9295086e-07 1.7599057e-07 6.2825608e-07 3.7460593e-07 -19.706642 0 83100 -19.706642 -19.706642 2.5697208e-08 -4.9190437e-07 3.8021051e-07 1.8878548e-07 -19.706642 0 83200 -19.706642 -19.706642 -6.618083e-08 -2.6492845e-08 -3.8675311e-08 -1.3337434e-07 -19.706642 0 83300 -19.706642 -19.706642 3.211118e-08 4.4239521e-08 5.9021057e-08 -6.9270382e-09 -19.706642 0 83310 -19.706642 -19.706642 7.641102e-09 1.6138256e-08 6.9667355e-09 -1.8168546e-10 -19.706642 0 Loop time of 45.3609 on 1 procs for 1495 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7046975275 -19.7066419918 -19.7066419918 Force two-norm initial, final = 0.215516 8.49915e-11 Force max component initial, final = 0.210408 6.76952e-11 Final line search alpha, max atom move = 1 6.76952e-11 Iterations, force evaluations = 1495 2984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.955 | 43.955 | 43.955 | 0.0 | 96.90 Neigh | 0.25269 | 0.25269 | 0.25269 | 0.0 | 0.56 Comm | 0.33675 | 0.33675 | 0.33675 | 0.0 | 0.74 Output | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.00 Modify | 0.0033896 | 0.0033896 | 0.0033896 | 0.0 | 0.01 Other | | 0.8122 | | | 1.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134982 ave 134982 max 134982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134982 Ave neighs/atom = 1163.64 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 : 83310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83310 -19.719958 -19.719958 -15.922433 -7.7255942 4.8942928 -44.935997 -19.719958 0 83400 -19.721459 -19.721459 -0.54504937 -2.4495284 0.39624581 0.41813447 -19.721459 0 83500 -19.721536 -19.721536 0.21867795 0.13154552 0.61005705 -0.085568734 -19.721536 0 83600 -19.721547 -19.721547 -0.53158532 -0.85920247 0.11146426 -0.84701775 -19.721547 0 83700 -19.721548 -19.721548 -0.028631477 0.092736587 -0.035920523 -0.1427105 -19.721548 0 83800 -19.721548 -19.721548 -0.0042562016 -0.0041748859 -0.0025347143 -0.0060590046 -19.721548 0 83900 -19.721548 -19.721548 -0.0020610329 -0.0019367691 -0.00043370457 -0.003812625 -19.721548 0 84000 -19.721548 -19.721548 -0.00035922873 -0.0007451375 2.0515572e-05 -0.00035306425 -19.721548 0 84100 -19.721548 -19.721548 0.00031082093 0.0013599348 0.0013771419 -0.0018046139 -19.721548 0 84200 -19.721548 -19.721548 0.00094475121 0.0016962298 0.0025306504 -0.0013926265 -19.721548 0 84300 -19.721548 -19.721548 0.0014285817 0.0021157172 0.0025081217 -0.00033809384 -19.721548 0 84306 -19.721548 -19.721548 0.00070976575 0.00060177219 0.00067670721 0.00085081785 -19.721548 0 Loop time of 27.1772 on 1 procs for 996 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7199584987 -19.7215483001 -19.7215483001 Force two-norm initial, final = 0.195747 6.50769e-06 Force max component initial, final = 0.188512 3.5697e-06 Final line search alpha, max atom move = 1 3.5697e-06 Iterations, force evaluations = 996 1991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.119 | 26.119 | 26.119 | 0.0 | 96.11 Neigh | 0.44448 | 0.44448 | 0.44448 | 0.0 | 1.64 Comm | 0.17877 | 0.17877 | 0.17877 | 0.0 | 0.66 Output | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.00 Modify | 0.0023251 | 0.0023251 | 0.0023251 | 0.0 | 0.01 Other | | 0.4317 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134994 ave 134994 max 134994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134994 Ave neighs/atom = 1163.74 Neighbor list builds = 168 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84306 -19.732241 -19.732241 -12.620167 -10.16891 7.3260244 -35.017615 -19.732241 0 84400 -19.733224 -19.733224 -0.10353081 0.34678086 -0.20671521 -0.45065808 -19.733224 0 84500 -19.733239 -19.733239 -0.1570848 0.0014435666 -0.26934828 -0.2033497 -19.733239 0 84600 -19.73324 -19.73324 -0.014750489 0.074834791 -0.057470453 -0.061615804 -19.73324 0 84700 -19.73324 -19.73324 0.02427767 0.022672796 0.0043579052 0.045802309 -19.73324 0 84800 -19.73324 -19.73324 0.011144298 0.025529273 -0.012235583 0.020139203 -19.73324 0 84900 -19.73324 -19.73324 0.010954901 0.011895867 0.016502035 0.0044667999 -19.73324 0 85000 -19.73324 -19.73324 0.0010309772 0.0029553369 -0.0050224483 0.005160043 -19.73324 0 85100 -19.73324 -19.73324 0.0011612833 -0.0013892666 -0.0030380456 0.0079111619 -19.73324 0 85200 -19.73324 -19.73324 0.00019596674 0.00084689286 -0.0012156102 0.0009566176 -19.73324 0 85300 -19.73324 -19.73324 4.8213766e-06 3.1043925e-05 -1.3061627e-05 -3.5181686e-06 -19.73324 0 85363 -19.73324 -19.73324 1.2633141e-09 2.6693505e-08 1.8273464e-08 -4.1177026e-08 -19.73324 0 Loop time of 31.8073 on 1 procs for 1057 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 = -19.7322406244 -19.7332401049 -19.7332401049 Force two-norm initial, final = 0.158633 6.38212e-09 Force max component initial, final = 0.146827 1.59848e-09 Final line search alpha, max atom move = 0.5 7.99239e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.964 | 30.964 | 30.964 | 0.0 | 97.35 Neigh | 0.23376 | 0.23376 | 0.23376 | 0.0 | 0.73 Comm | 0.16899 | 0.16899 | 0.16899 | 0.0 | 0.53 Output | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.00 Modify | 0.0025065 | 0.0025065 | 0.0025065 | 0.0 | 0.01 Other | | 0.437 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135091 ave 135091 max 135091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135091 Ave neighs/atom = 1164.58 Neighbor list builds = 73 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 : 85363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85363 -19.73984 -19.73984 -7.7731328 -12.113464 9.977496 -21.18343 -19.73984 0 85400 -19.740216 -19.740216 -0.34059136 -0.45909654 -0.22045776 -0.34221977 -19.740216 0 85500 -19.740247 -19.740247 0.078687268 -0.017744723 0.017541025 0.2362655 -19.740247 0 85600 -19.740252 -19.740252 0.059173444 0.10634839 0.019167835 0.052004109 -19.740252 0 85700 -19.740254 -19.740254 -0.11395434 -0.011045918 -0.24635785 -0.084459258 -19.740254 0 85800 -19.740255 -19.740255 -0.0055544069 -0.0069141722 -0.0030539918 -0.0066950567 -19.740255 0 85900 -19.740255 -19.740255 -0.00038830851 -0.00010597606 -0.00036359356 -0.00069535592 -19.740255 0 86000 -19.740255 -19.740255 0.00019958364 0.0002561615 0.0002023801 0.00014020933 -19.740255 0 86079 -19.740255 -19.740255 9.3649921e-09 2.9844196e-07 -3.4318059e-07 7.28336e-08 -19.740255 0 Loop time of 29.9055 on 1 procs for 716 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 = -19.739839719 -19.740254667 -19.740254667 Force two-norm initial, final = 0.112096 8.86855e-09 Force max component initial, final = 0.088787 1.71723e-09 Final line search alpha, max atom move = 0.5 8.58615e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.077 | 29.077 | 29.077 | 0.0 | 97.23 Neigh | 0.132 | 0.132 | 0.132 | 0.0 | 0.44 Comm | 0.24503 | 0.24503 | 0.24503 | 0.0 | 0.82 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.0017576 | 0.0017576 | 0.0017576 | 0.0 | 0.01 Other | | 0.449 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135198 ave 135198 max 135198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135198 Ave neighs/atom = 1165.5 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 : 86079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86079 -19.74205 -19.74205 -2.1102467 -12.905931 12.250912 -5.6757209 -19.74205 0 86100 -19.742133 -19.742133 -0.38031317 -0.81891414 -0.0013405802 -0.3206848 -19.742133 0 86200 -19.742145 -19.742145 0.10838673 0.069569078 0.26011109 -0.0045199767 -19.742145 0 86300 -19.742146 -19.742146 0.11953488 0.10266151 -0.010432183 0.26637532 -19.742146 0 86400 -19.742146 -19.742146 -0.0049097275 -0.091909564 -0.058658683 0.13583906 -19.742146 0 86500 -19.742146 -19.742146 0.0012606588 0.0068279213 -0.00062283485 -0.0024231101 -19.742146 0 86600 -19.742146 -19.742146 0.0073969237 0.013002712 -0.0094502622 0.018638321 -19.742146 0 86700 -19.742146 -19.742146 0.00035860043 -0.00011059561 0.00042601971 0.00076037719 -19.742146 0 86735 -19.742146 -19.742146 -0.0003450824 0.00071532554 -0.0017980849 4.7512171e-05 -19.742146 0 Loop time of 26.8903 on 1 procs for 656 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7420501674 -19.7421461408 -19.7421461408 Force two-norm initial, final = 0.0787494 8.16044e-06 Force max component initial, final = 0.0540811 7.53224e-06 Final line search alpha, max atom move = 1 7.53224e-06 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.334 | 26.334 | 26.334 | 0.0 | 97.93 Neigh | 0.074166 | 0.074166 | 0.074166 | 0.0 | 0.28 Comm | 0.15896 | 0.15896 | 0.15896 | 0.0 | 0.59 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0015194 | 0.0015194 | 0.0015194 | 0.0 | 0.01 Other | | 0.3216 | | | 1.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135230 ave 135230 max 135230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135230 Ave neighs/atom = 1165.78 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 : 86735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86735 -19.739733 -19.739733 2.8148578 0.52634334 0.37721828 7.5410118 -19.739733 0 86800 -19.739774 -19.739774 -0.13453935 0.0029239101 -0.21254124 -0.19400071 -19.739774 0 86900 -19.739774 -19.739774 -0.033590143 0.017229857 -0.16036317 0.042362883 -19.739774 0 87000 -19.739774 -19.739774 -0.067670116 -0.15657891 -0.04990418 0.0034727434 -19.739774 0 87100 -19.739774 -19.739774 -0.0071533666 -0.01552445 -0.01427103 0.00833538 -19.739774 0 87200 -19.739774 -19.739774 0.017189598 0.016234208 0.023700668 0.011633917 -19.739774 0 87300 -19.739774 -19.739774 -0.0110148 -0.0090035737 -0.017653123 -0.0063877027 -19.739774 0 87400 -19.739774 -19.739774 0.0016677303 0.0020603688 0.0010395866 0.0019032354 -19.739774 0 87500 -19.739774 -19.739774 -0.0033636042 0.00099767066 0.00064599279 -0.011734476 -19.739774 0 87600 -19.739774 -19.739774 0.00078531079 0.00099885878 0.00098239165 0.00037468194 -19.739774 0 87700 -19.739774 -19.739774 -3.7863237e-06 -3.8097023e-05 -3.4879935e-05 6.1617987e-05 -19.739774 0 87800 -19.739774 -19.739774 4.530975e-06 1.6489182e-06 7.4310244e-06 4.5129824e-06 -19.739774 0 87900 -19.739774 -19.739774 8.6593843e-07 2.4243964e-06 -1.3818654e-06 1.5552843e-06 -19.739774 0 88000 -19.739774 -19.739774 3.4329708e-08 1.5194457e-08 6.8739069e-08 1.9055599e-08 -19.739774 0 88009 -19.739774 -19.739774 -4.6978864e-08 -1.5578807e-07 1.0647883e-07 -9.1627355e-08 -19.739774 0 Loop time of 50.6929 on 1 procs for 1274 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7397326708 -19.7397744383 -19.7397744383 Force two-norm initial, final = 0.0323494 8.81116e-10 Force max component initial, final = 0.031598 6.52831e-10 Final line search alpha, max atom move = 1 6.52831e-10 Iterations, force evaluations = 1274 2543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.601 | 49.601 | 49.601 | 0.0 | 97.85 Neigh | 0.031082 | 0.031082 | 0.031082 | 0.0 | 0.06 Comm | 0.31596 | 0.31596 | 0.31596 | 0.0 | 0.62 Output | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.00 Modify | 0.0029798 | 0.0029798 | 0.0029798 | 0.0 | 0.01 Other | | 0.7408 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135208 ave 135208 max 135208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135208 Ave neighs/atom = 1165.59 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 : 88009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88009 -19.736687 -19.736687 3.6208744 -11.974232 13.061583 9.7752716 -19.736687 0 88100 -19.736793 -19.736793 0.0048744816 0.037528491 -0.038655842 0.015750796 -19.736793 0 88200 -19.736794 -19.736794 0.058637013 0.046435882 0.12720603 0.0022691291 -19.736794 0 88300 -19.736794 -19.736794 -0.0018508362 0.014494277 0.013129085 -0.033175871 -19.736794 0 88400 -19.736794 -19.736794 0.0050969504 -0.00077702626 -0.00042412636 0.016492004 -19.736794 0 88500 -19.736794 -19.736794 0.0013876905 0.0021801481 0.0022854405 -0.00030251723 -19.736794 0 88600 -19.736794 -19.736794 -0.0027420178 -0.00091415551 -0.0016886769 -0.0056232211 -19.736794 0 88700 -19.736794 -19.736794 -0.0017719762 -0.0030149561 -0.0025092171 0.00020824456 -19.736794 0 88783 -19.736794 -19.736794 1.1473466e-05 -0.00016042705 -0.00020716426 0.0004020117 -19.736794 0 Loop time of 28.9695 on 1 procs for 774 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7366867211 -19.7367938507 -19.7367938507 Force two-norm initial, final = 0.0853599 2.07806e-06 Force max component initial, final = 0.0547341 1.68457e-06 Final line search alpha, max atom move = 1 1.68457e-06 Iterations, force evaluations = 774 1545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.189 | 28.189 | 28.189 | 0.0 | 97.31 Neigh | 0.06112 | 0.06112 | 0.06112 | 0.0 | 0.21 Comm | 0.18218 | 0.18218 | 0.18218 | 0.0 | 0.63 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0018702 | 0.0018702 | 0.0018702 | 0.0 | 0.01 Other | | 0.5349 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135084 ave 135084 max 135084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135084 Ave neighs/atom = 1164.52 Neighbor list builds = 15 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 : 88783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88783 -19.730947 -19.730947 6.8765669 -10.72376 12.914071 18.439391 -19.730947 0 88800 -19.731149 -19.731149 -2.5023554 -3.932945 -3.1029402 -0.47118104 -19.731149 0 88900 -19.731194 -19.731194 0.068021508 -0.089859606 -0.090899354 0.38482348 -19.731194 0 89000 -19.731195 -19.731195 0.05530765 0.029538942 0.012953787 0.12343022 -19.731195 0 89100 -19.731195 -19.731195 0.064679669 0.019800395 0.092310076 0.081928536 -19.731195 0 89200 -19.731195 -19.731195 -0.012574175 0.056796761 -0.048093389 -0.046425897 -19.731195 0 89300 -19.731195 -19.731195 -0.017199474 0.0013533976 -0.03498291 -0.017968908 -19.731195 0 89400 -19.731195 -19.731195 0.0041557063 0.0014679662 0.0040808261 0.0069183267 -19.731195 0 89500 -19.731195 -19.731195 -0.00011363921 -0.000167726 -0.00024817188 7.4980263e-05 -19.731195 0 89600 -19.731195 -19.731195 -0.00014482226 -0.00012784155 -0.0001460174 -0.00016060782 -19.731195 0 89700 -19.731195 -19.731195 -2.8608536e-08 4.343976e-08 5.0451613e-09 -1.3431053e-07 -19.731195 0 89800 -19.731195 -19.731195 1.3718065e-10 4.3999777e-10 3.6871855e-10 -3.9717437e-10 -19.731195 0 89873 -19.731195 -19.731195 4.8505781e-11 -8.7835396e-10 5.9835369e-10 4.2551761e-10 -19.731195 0 Loop time of 41.9487 on 1 procs for 1090 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7309466013 -19.7311949395 -19.7311949395 Force two-norm initial, final = 0.105653 4.88886e-12 Force max component initial, final = 0.0772769 3.68258e-12 Final line search alpha, max atom move = 1 3.68258e-12 Iterations, force evaluations = 1090 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.586 | 40.586 | 40.586 | 0.0 | 96.75 Neigh | 0.12084 | 0.12084 | 0.12084 | 0.0 | 0.29 Comm | 0.39093 | 0.39093 | 0.39093 | 0.0 | 0.93 Output | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.00 Modify | 0.012936 | 0.012936 | 0.012936 | 0.0 | 0.03 Other | | 0.8379 | | | 2.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135017 ave 135017 max 135017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135017 Ave neighs/atom = 1163.94 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89873 -19.724212 -19.724212 8.2964393 -9.0096968 11.743297 22.155717 -19.724212 0 89900 -19.724517 -19.724517 0.11844194 0.40327464 0.011389277 -0.059338089 -19.724517 0 90000 -19.724545 -19.724545 0.019753918 -0.1091297 0.063440801 0.10495066 -19.724545 0 90100 -19.724546 -19.724546 0.0013397539 0.020309114 0.013352268 -0.02964212 -19.724546 0 90200 -19.724546 -19.724546 0.0013352123 -0.0060684503 0.0066527311 0.003421356 -19.724546 0 90300 -19.724546 -19.724546 -6.7556303e-05 -5.0594341e-05 -2.4485139e-05 -0.00012758943 -19.724546 0 90400 -19.724546 -19.724546 -3.2276681e-06 1.6549667e-05 -1.9461841e-05 -6.770831e-06 -19.724546 0 90500 -19.724546 -19.724546 -1.5822471e-07 1.5491593e-06 -1.562239e-06 -4.6159444e-07 -19.724546 0 90584 -19.724546 -19.724546 3.6481789e-09 5.1246251e-09 2.8801885e-09 2.9397232e-09 -19.724546 0 Loop time of 26.9977 on 1 procs for 711 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 = -19.724211918 -19.724545551 -19.724545551 Force two-norm initial, final = 0.113171 5.92499e-11 Force max component initial, final = 0.0928683 2.14891e-11 Final line search alpha, max atom move = 0.5 1.07445e-11 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.112 | 26.112 | 26.112 | 0.0 | 96.72 Neigh | 0.16538 | 0.16538 | 0.16538 | 0.0 | 0.61 Comm | 0.17137 | 0.17137 | 0.17137 | 0.0 | 0.63 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.0017655 | 0.0017655 | 0.0017655 | 0.0 | 0.01 Other | | 0.5472 | | | 2.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134981 ave 134981 max 134981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134981 Ave neighs/atom = 1163.63 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90584 -19.717719 -19.717719 8.1840623 -7.1704392 9.8932026 21.829424 -19.717719 0 90600 -19.71798 -19.71798 -2.5866234 -6.4699141 3.6961439 -4.9861001 -19.71798 0 90700 -19.718037 -19.718037 0.057904873 0.16677598 -0.075725772 0.082664409 -19.718037 0 90800 -19.718038 -19.718038 -0.028800157 -0.037587426 -0.0080825951 -0.040730451 -19.718038 0 90900 -19.718038 -19.718038 -0.010863068 -0.010862262 -0.0040828017 -0.017644141 -19.718038 0 91000 -19.718038 -19.718038 -0.00035241228 0.0027308469 -0.0028024033 -0.00098568042 -19.718038 0 91100 -19.718038 -19.718038 -0.00047596077 -0.00058652577 -8.48264e-05 -0.00075653014 -19.718038 0 91200 -19.718038 -19.718038 -7.997495e-07 4.8729247e-05 -2.9127152e-05 -2.2001344e-05 -19.718038 0 91290 -19.718038 -19.718038 7.8773384e-10 1.0690328e-07 -1.6925681e-07 6.4716725e-08 -19.718038 0 Loop time of 27.0202 on 1 procs for 706 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 = -19.7177190606 -19.7180379968 -19.7180379968 Force two-norm initial, final = 0.106401 2.05767e-08 Force max component initial, final = 0.0915207 5.38826e-09 Final line search alpha, max atom move = 0.5 2.69413e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.278 | 26.278 | 26.278 | 0.0 | 97.25 Neigh | 0.18285 | 0.18285 | 0.18285 | 0.0 | 0.68 Comm | 0.20402 | 0.20402 | 0.20402 | 0.0 | 0.76 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0015411 | 0.0015411 | 0.0015411 | 0.0 | 0.01 Other | | 0.3532 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134981 ave 134981 max 134981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134981 Ave neighs/atom = 1163.63 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91290 -19.712204 -19.712204 7.0420477 -5.4329716 7.7402199 18.818895 -19.712204 0 91300 -19.712371 -19.712371 3.1929688 1.7637713 2.7217706 5.0933645 -19.712371 0 91400 -19.712441 -19.712441 0.60820022 1.2423 0.017036924 0.56526371 -19.712441 0 91500 -19.712442 -19.712442 -0.016703143 -0.026916563 -0.0081502934 -0.015042573 -19.712442 0 91600 -19.712443 -19.712443 0.031157161 0.019953336 0.028556304 0.044961842 -19.712443 0 91700 -19.712443 -19.712443 -0.0064613589 -0.0056178786 -0.0032352106 -0.010530987 -19.712443 0 91800 -19.712443 -19.712443 -0.0089897831 -0.0044883174 0.0086890317 -0.031170064 -19.712443 0 91900 -19.712443 -19.712443 -0.0021178315 -0.0039881279 -0.0021452743 -0.00022009213 -19.712443 0 91942 -19.712443 -19.712443 -7.9753521e-05 -0.00013323081 -4.5617146e-05 -6.0412606e-05 -19.712443 0 Loop time of 25.3004 on 1 procs for 652 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7122041939 -19.7124426548 -19.7124426548 Force two-norm initial, final = 0.0896614 7.24213e-07 Force max component initial, final = 0.0789164 5.58856e-07 Final line search alpha, max atom move = 1 5.58856e-07 Iterations, force evaluations = 652 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.555 | 24.555 | 24.555 | 0.0 | 97.05 Neigh | 0.14217 | 0.14217 | 0.14217 | 0.0 | 0.56 Comm | 0.23275 | 0.23275 | 0.23275 | 0.0 | 0.92 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.017447 | 0.017447 | 0.017447 | 0.0 | 0.07 Other | | 0.3528 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134936 ave 134936 max 134936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134936 Ave neighs/atom = 1163.24 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 : 91942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91942 -19.708065 -19.708065 5.3386479 -3.7794572 5.5304073 14.264993 -19.708065 0 92000 -19.708193 -19.708193 -0.24600762 -0.4289029 -0.55765177 0.2485318 -19.708193 0 92100 -19.7082 -19.7082 0.50145894 0.47024294 0.60953677 0.42459712 -19.7082 0 92200 -19.708203 -19.708203 0.28172375 0.055110161 0.60059055 0.18947055 -19.708203 0 92300 -19.708205 -19.708205 -0.075712725 -0.76143317 0.22982111 0.30447388 -19.708205 0 92400 -19.708205 -19.708205 0.0051695179 -0.0065697962 0.01615237 0.0059259799 -19.708205 0 92500 -19.708205 -19.708205 0.019156361 0.027166262 0.0052457323 0.025057088 -19.708205 0 92600 -19.708205 -19.708205 -0.0011747234 -0.005648556 0.006560298 -0.004435912 -19.708205 0 92700 -19.708205 -19.708205 -0.0027922019 0.0058061161 -0.030194992 0.01601227 -19.708205 0 92800 -19.708205 -19.708205 1.1463939e-06 -4.4540623e-05 -4.9931145e-06 5.2972919e-05 -19.708205 0 92900 -19.708205 -19.708205 -5.0987486e-07 4.3169342e-06 -7.7667584e-07 -5.069883e-06 -19.708205 0 93000 -19.708205 -19.708205 9.6787053e-08 9.7413673e-08 9.4014674e-08 9.8932812e-08 -19.708205 0 93100 -19.708205 -19.708205 -8.2702447e-09 -5.2008628e-10 5.1559566e-09 -2.9446604e-08 -19.708205 0 93178 -19.708205 -19.708205 2.3853116e-10 5.6478925e-10 2.904412e-10 -1.3963696e-10 -19.708205 0 Loop time of 49.137 on 1 procs for 1236 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.708064854 -19.7082052397 -19.7082052397 Force two-norm initial, final = 0.0671421 2.83591e-12 Force max component initial, final = 0.0598314 2.36937e-12 Final line search alpha, max atom move = 1 2.36937e-12 Iterations, force evaluations = 1236 2469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.591 | 47.591 | 47.591 | 0.0 | 96.85 Neigh | 0.048375 | 0.048375 | 0.048375 | 0.0 | 0.10 Comm | 0.43821 | 0.43821 | 0.43821 | 0.0 | 0.89 Output | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.00 Modify | 0.0046089 | 0.0046089 | 0.0046089 | 0.0 | 0.01 Other | | 1.054 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134835 ave 134835 max 134835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134835 Ave neighs/atom = 1162.37 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 : 93178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93178 -19.705503 -19.705503 3.3118926 -2.2529794 3.2972038 8.8914534 -19.705503 0 93200 -19.705555 -19.705555 -0.058706417 -0.047667118 -0.13200056 0.0035484248 -19.705555 0 93300 -19.705562 -19.705562 -0.055800256 0.098149549 0.07012772 -0.33567804 -19.705562 0 93400 -19.705562 -19.705562 -0.037058184 -0.039292027 -0.026586053 -0.045296473 -19.705562 0 93500 -19.705562 -19.705562 -0.022673789 -0.032903683 -0.020623467 -0.014494218 -19.705562 0 93600 -19.705562 -19.705562 0.00086060633 0.0012582733 0.00066136721 0.00066217842 -19.705562 0 93700 -19.705562 -19.705562 6.2016892e-05 -0.0032226667 0.0017678346 0.0016408828 -19.705562 0 93800 -19.705562 -19.705562 -0.00013287879 -0.0027913032 -0.0006924229 0.0030850897 -19.705562 0 93900 -19.705562 -19.705562 -7.602427e-05 -0.0034875908 -6.2624272e-05 0.0033221423 -19.705562 0 94000 -19.705562 -19.705562 -0.0015943354 -0.0013043385 -0.0025368526 -0.00094181511 -19.705562 0 94100 -19.705562 -19.705562 -0.00018143857 -0.00019635057 0.00017488017 -0.00052284531 -19.705562 0 94167 -19.705562 -19.705562 6.6587862e-05 -1.2074716e-05 -0.00025020721 0.00046204551 -19.705562 0 Loop time of 40.3027 on 1 procs for 989 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7055031915 -19.705562392 -19.705562392 Force two-norm initial, final = 0.0415884 2.3052e-06 Force max component initial, final = 0.0372989 1.93821e-06 Final line search alpha, max atom move = 1 1.93821e-06 Iterations, force evaluations = 989 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.769 | 38.769 | 38.769 | 0.0 | 96.20 Neigh | 0.06229 | 0.06229 | 0.06229 | 0.0 | 0.15 Comm | 0.52498 | 0.52498 | 0.52498 | 0.0 | 1.30 Output | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.00 Modify | 0.0040781 | 0.0040781 | 0.0040781 | 0.0 | 0.01 Other | | 0.9409 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134811 ave 134811 max 134811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134811 Ave neighs/atom = 1162.16 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 : 94167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94167 -19.704612 -19.704612 1.2261028 -0.70550848 1.1857009 3.198116 -19.704612 0 94200 -19.704625 -19.704625 -0.046628741 -0.044790961 -0.045267664 -0.049827597 -19.704625 0 94300 -19.704626 -19.704626 -0.019627777 -0.027096622 -0.042954106 0.011167396 -19.704626 0 94400 -19.704626 -19.704626 -0.085458075 -0.089415503 -0.16737146 0.00041273392 -19.704626 0 94500 -19.704626 -19.704626 -0.068988981 -0.07089235 -0.07935147 -0.056723125 -19.704626 0 94600 -19.704626 -19.704626 0.022902468 0.045779028 0.005527374 0.017401002 -19.704626 0 94700 -19.704626 -19.704626 0.010291683 0.0078757003 -0.0037597956 0.026759143 -19.704626 0 94800 -19.704626 -19.704626 0.02249413 0.045069069 -0.001266035 0.023679358 -19.704626 0 94900 -19.704626 -19.704626 -9.2735711e-05 -0.00017847528 -0.00052472937 0.00042499752 -19.704626 0 95000 -19.704626 -19.704626 -1.2337162e-05 -7.4547457e-05 -0.00021561011 0.00025314608 -19.704626 0 95100 -19.704626 -19.704626 -1.9617007e-05 5.9225238e-05 -7.7144151e-05 -4.0932109e-05 -19.704626 0 95200 -19.704626 -19.704626 -8.0737445e-08 -5.6607185e-08 -1.1828786e-07 -6.7317294e-08 -19.704626 0 95224 -19.704626 -19.704626 -2.7958545e-09 -4.3554064e-09 -2.9157754e-09 -1.1163818e-09 -19.704626 0 Loop time of 44.0783 on 1 procs for 1057 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 = -19.7046123982 -19.704626287 -19.704626287 Force two-norm initial, final = 0.0150615 7.35562e-10 Force max component initial, final = 0.0134171 1.48115e-10 Final line search alpha, max atom move = 0.5 7.40574e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.619 | 42.619 | 42.619 | 0.0 | 96.69 Neigh | 0.028264 | 0.028264 | 0.028264 | 0.0 | 0.06 Comm | 0.48291 | 0.48291 | 0.48291 | 0.0 | 1.10 Output | 0.0011504 | 0.0011504 | 0.0011504 | 0.0 | 0.00 Modify | 0.00488 | 0.00488 | 0.00488 | 0.0 | 0.01 Other | | 0.9423 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134812 ave 134812 max 134812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134812 Ave neighs/atom = 1162.17 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 : 95224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95224 -19.705419 -19.705419 -0.95739457 0.6530005 -0.92334935 -2.6018349 -19.705419 0 95300 -19.70543 -19.70543 -0.066509704 -0.11517568 0.070593468 -0.1549469 -19.70543 0 95400 -19.70543 -19.70543 0.050164088 0.051211617 0.036420486 0.062860162 -19.70543 0 95500 -19.705431 -19.705431 -0.040230073 -0.047700018 -0.11283411 0.039843911 -19.705431 0 95600 -19.705431 -19.705431 -0.001775383 -0.015341017 -0.0056810937 0.015695962 -19.705431 0 95700 -19.705431 -19.705431 -0.0059370476 -0.010838276 -0.0044701611 -0.002502706 -19.705431 0 95800 -19.705431 -19.705431 -5.5892948e-05 7.9420675e-05 -0.00020423237 -4.286715e-05 -19.705431 0 95838 -19.705431 -19.705431 0.00022367228 -0.00047328125 0.0013132083 -0.00016891021 -19.705431 0 Loop time of 25.2904 on 1 procs for 614 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7054190283 -19.7054308092 -19.7054308092 Force two-norm initial, final = 0.0123535 5.92645e-06 Force max component initial, final = 0.0109159 5.50938e-06 Final line search alpha, max atom move = 1 5.50938e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.29 | 24.29 | 24.29 | 0.0 | 96.04 Neigh | 0.10518 | 0.10518 | 0.10518 | 0.0 | 0.42 Comm | 0.36881 | 0.36881 | 0.36881 | 0.0 | 1.46 Output | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.00 Modify | 0.0062935 | 0.0062935 | 0.0062935 | 0.0 | 0.02 Other | | 0.5194 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134828 ave 134828 max 134828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134828 Ave neighs/atom = 1162.31 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95838 -19.707894 -19.707894 -2.9639155 2.1217335 -2.9395174 -8.0739624 -19.707894 0 95900 -19.707945 -19.707945 -0.26207529 0.05533465 -0.43344926 -0.40811127 -19.707945 0 96000 -19.707946 -19.707946 -0.11654194 -0.23359231 0.031141991 -0.1471755 -19.707946 0 96100 -19.707946 -19.707946 -0.095719398 -0.018815835 -0.21477289 -0.053569465 -19.707946 0 96200 -19.707946 -19.707946 0.044813255 0.083936366 0.14945783 -0.098954435 -19.707946 0 96300 -19.707947 -19.707947 0.0098680642 -0.013066391 0.030731212 0.011939371 -19.707947 0 96374 -19.707947 -19.707947 0.00084711556 0.00029292532 0.00048848453 0.0017599368 -19.707947 0 Loop time of 23.2818 on 1 procs for 536 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7078942181 -19.7079465791 -19.7079465791 Force two-norm initial, final = 0.0377722 9.6293e-06 Force max component initial, final = 0.033873 7.38365e-06 Final line search alpha, max atom move = 1 7.38365e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.524 | 22.524 | 22.524 | 0.0 | 96.75 Neigh | 0.074349 | 0.074349 | 0.074349 | 0.0 | 0.32 Comm | 0.28976 | 0.28976 | 0.28976 | 0.0 | 1.24 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.0022762 | 0.0022762 | 0.0022762 | 0.0 | 0.01 Other | | 0.3908 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134849 ave 134849 max 134849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134849 Ave neighs/atom = 1162.49 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 : 96374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96374 -19.711943 -19.711943 -4.8726616 3.4374527 -4.9615984 -13.093839 -19.711943 0 96400 -19.712053 -19.712053 -0.6876167 -0.076959552 -1.1204313 -0.86545925 -19.712053 0 96500 -19.712069 -19.712069 -0.041644436 -0.57372035 0.30368619 0.14510085 -19.712069 0 96600 -19.71207 -19.71207 0.075562376 0.014413275 0.13784651 0.074427346 -19.71207 0 96700 -19.71207 -19.71207 -0.025396326 -0.14436678 0.00085204549 0.067325754 -19.71207 0 96800 -19.712071 -19.712071 -0.027619983 -0.037008182 -0.006709872 -0.039141897 -19.712071 0 96900 -19.712071 -19.712071 0.0073127284 0.0052750089 0.022061975 -0.0053987992 -19.712071 0 97000 -19.712071 -19.712071 0.0052648665 0.0024989538 0.0080856911 0.0052099546 -19.712071 0 97100 -19.712071 -19.712071 -9.1748145e-05 0.0019876263 -0.002240462 -2.240877e-05 -19.712071 0 97200 -19.712071 -19.712071 -0.0015239886 -0.0042563835 -0.0015295355 0.0012139533 -19.712071 0 97300 -19.712071 -19.712071 0.0014012933 0.0020193064 0.0012205058 0.00096406782 -19.712071 0 97400 -19.712071 -19.712071 0.00026214576 0.00029357657 0.00017916796 0.00031369274 -19.712071 0 97474 -19.712071 -19.712071 -0.00019785802 -7.7325516e-05 -0.00032502963 -0.00019121892 -19.712071 0 Loop time of 44.0799 on 1 procs for 1100 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7119429792 -19.7120706813 -19.7120706813 Force two-norm initial, final = 0.0614317 1.65513e-06 Force max component initial, final = 0.0549283 1.36333e-06 Final line search alpha, max atom move = 1 1.36333e-06 Iterations, force evaluations = 1100 2197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.611 | 42.611 | 42.611 | 0.0 | 96.67 Neigh | 0.059413 | 0.059413 | 0.059413 | 0.0 | 0.13 Comm | 0.47585 | 0.47585 | 0.47585 | 0.0 | 1.08 Output | 0.0010293 | 0.0010293 | 0.0010293 | 0.0 | 0.00 Modify | 0.019673 | 0.019673 | 0.019673 | 0.0 | 0.04 Other | | 0.9129 | | | 2.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134931 ave 134931 max 134931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134931 Ave neighs/atom = 1163.2 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 : 97474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97474 -19.71736 -19.71736 -6.4312414 4.8833315 -6.9069238 -17.270132 -19.71736 0 97500 -19.717551 -19.717551 -0.37566013 -0.63804179 -0.71470148 0.22576289 -19.717551 0 97600 -19.717579 -19.717579 0.028109665 0.34691336 0.073520013 -0.33610438 -19.717579 0 97700 -19.717579 -19.717579 -0.028663868 -0.040057645 -0.036313905 -0.0096200549 -19.717579 0 97800 -19.71758 -19.71758 0.0036909051 -0.018530963 -0.010192776 0.039796454 -19.71758 0 97900 -19.71758 -19.71758 0.0087955363 -0.0071160473 0.017277934 0.016224722 -19.71758 0 98000 -19.71758 -19.71758 -0.015390662 -0.012592457 -0.031145566 -0.0024339622 -19.71758 0 98100 -19.71758 -19.71758 0.0017510713 0.0015314568 0.00089495223 0.0028268049 -19.71758 0 98200 -19.71758 -19.71758 0.00076872543 0.0023734774 -0.0011020797 0.0010347786 -19.71758 0 98300 -19.71758 -19.71758 4.6892097e-05 3.9342682e-05 3.8702116e-05 6.2631494e-05 -19.71758 0 98337 -19.71758 -19.71758 -6.9130492e-09 3.2521753e-07 -4.5580462e-07 1.0984794e-07 -19.71758 0 Loop time of 34.1376 on 1 procs for 863 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 = -19.7173601779 -19.7175795937 -19.7175795937 Force two-norm initial, final = 0.0818687 4.62017e-08 Force max component initial, final = 0.0724371 1.07879e-08 Final line search alpha, max atom move = 0.5 5.39397e-09 Iterations, force evaluations = 863 1723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.142 | 33.142 | 33.142 | 0.0 | 97.08 Neigh | 0.094493 | 0.094493 | 0.094493 | 0.0 | 0.28 Comm | 0.23502 | 0.23502 | 0.23502 | 0.0 | 0.69 Output | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.00 Modify | 0.002991 | 0.002991 | 0.002991 | 0.0 | 0.01 Other | | 0.6625 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134930 ave 134930 max 134930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134930 Ave neighs/atom = 1163.19 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98337 -19.723752 -19.723752 -7.4411032 6.4282764 -8.7962455 -19.955341 -19.723752 0 98400 -19.724042 -19.724042 0.041715159 0.074394176 -0.019059526 0.069810828 -19.724042 0 98500 -19.724047 -19.724047 -0.094468366 -0.038881939 -0.064043167 -0.18047999 -19.724047 0 98600 -19.724047 -19.724047 -0.14051223 -0.092962589 -0.059274324 -0.26929977 -19.724047 0 98700 -19.724048 -19.724048 -0.28195109 -0.19733584 -0.49301471 -0.15550273 -19.724048 0 98800 -19.724049 -19.724049 0.14739114 0.18732807 0.044846181 0.20999918 -19.724049 0 98900 -19.724049 -19.724049 0.024786647 0.05440933 0.036734236 -0.016783624 -19.724049 0 99000 -19.724049 -19.724049 -0.0012875011 -0.0013092973 0.0020429126 -0.0045961186 -19.724049 0 99100 -19.724049 -19.724049 0.0069165686 0.0090074835 0.0021195593 0.0096226629 -19.724049 0 99200 -19.724049 -19.724049 -0.00057977867 -0.00038212791 -0.002223811 0.00086660292 -19.724049 0 99300 -19.724049 -19.724049 6.7832964e-07 3.3581251e-06 3.0681089e-05 -3.2004225e-05 -19.724049 0 99315 -19.724049 -19.724049 1.5388314e-05 1.2778433e-05 1.7955206e-05 1.5431303e-05 -19.724049 0 Loop time of 38.8729 on 1 procs for 978 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7237524081 -19.7240486614 -19.7240486614 Force two-norm initial, final = 0.0967154 1.30829e-07 Force max component initial, final = 0.0836837 7.52854e-08 Final line search alpha, max atom move = 1 7.52854e-08 Iterations, force evaluations = 978 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.704 | 37.704 | 37.704 | 0.0 | 96.99 Neigh | 0.15038 | 0.15038 | 0.15038 | 0.0 | 0.39 Comm | 0.2902 | 0.2902 | 0.2902 | 0.0 | 0.75 Output | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.00 Modify | 0.0033631 | 0.0033631 | 0.0033631 | 0.0 | 0.01 Other | | 0.7243 | | | 1.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134900 ave 134900 max 134900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134900 Ave neighs/atom = 1162.93 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 : 99315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99315 -19.730424 -19.730424 -7.6116297 8.0632077 -10.478729 -20.419368 -19.730424 0 99400 -19.73073 -19.73073 0.086126455 0.70270671 -0.54246501 0.09813766 -19.73073 0 99500 -19.730736 -19.730736 -0.31403467 -0.015497031 -0.45270473 -0.47390227 -19.730736 0 99600 -19.730738 -19.730738 0.068993051 0.3931533 -0.13945584 -0.046718299 -19.730738 0 99700 -19.73074 -19.73074 0.011732098 0.017525527 0.035649387 -0.017978621 -19.73074 0 99800 -19.73074 -19.73074 0.028707748 0.036860153 0.030409362 0.01885373 -19.73074 0 99900 -19.73074 -19.73074 0.0049277865 0.005253326 0.00076837965 0.0087616538 -19.73074 0 100000 -19.73074 -19.73074 -6.7587801e-05 -7.4757816e-05 -0.00023781112 0.00010980554 -19.73074 0 100100 -19.73074 -19.73074 0.00011136122 0.00012940329 0.00011695499 8.7725377e-05 -19.73074 0 100200 -19.73074 -19.73074 -7.0538954e-07 -8.8710961e-07 -8.0223671e-07 -4.2682231e-07 -19.73074 0 100300 -19.73074 -19.73074 9.9758757e-07 8.5166265e-07 8.1083563e-07 1.3302644e-06 -19.73074 0 100400 -19.73074 -19.73074 8.7189329e-09 2.6620737e-09 7.3423594e-09 1.6152366e-08 -19.73074 0 100500 -19.73074 -19.73074 -1.7006391e-12 -1.3454012e-09 1.4849088e-09 -1.4460947e-10 -19.73074 0 100600 -19.73074 -19.73074 8.9715144e-10 1.6275086e-09 1.6740499e-09 -6.1010424e-10 -19.73074 0 100641 -19.73074 -19.73074 -6.9364827e-11 -1.0975657e-10 3.789211e-11 -1.3623002e-10 -19.73074 0 Loop time of 53.3508 on 1 procs for 1326 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7304238807 -19.7307399158 -19.7307399158 Force two-norm initial, final = 0.103351 8.12156e-13 Force max component initial, final = 0.0856108 5.71193e-13 Final line search alpha, max atom move = 1 5.71193e-13 Iterations, force evaluations = 1326 2649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.647 | 51.647 | 51.647 | 0.0 | 96.81 Neigh | 0.10352 | 0.10352 | 0.10352 | 0.0 | 0.19 Comm | 0.57425 | 0.57425 | 0.57425 | 0.0 | 1.08 Output | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.00 Modify | 0.0054512 | 0.0054512 | 0.0054512 | 0.0 | 0.01 Other | | 1.02 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134992 ave 134992 max 134992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134992 Ave neighs/atom = 1163.72 Neighbor list builds = 31 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 : 100641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100641 -19.73625 -19.73625 -6.4732526 9.8033277 -11.776066 -17.44702 -19.73625 0 100700 -19.736481 -19.736481 -0.096527686 -0.36649476 -0.13369116 0.21060286 -19.736481 0 100800 -19.736492 -19.736492 0.23942757 0.29528311 0.019944207 0.40305539 -19.736492 0 100900 -19.736493 -19.736493 0.0065819984 0.097394556 -0.059918078 -0.017730483 -19.736493 0 101000 -19.736494 -19.736494 -0.0076327129 0.0027033997 0.0027591692 -0.028360708 -19.736494 0 101100 -19.736494 -19.736494 -0.0081455187 -0.018182085 0.013575963 -0.019830434 -19.736494 0 101200 -19.736494 -19.736494 -0.010861676 -0.028750479 0.0017889733 -0.0056235213 -19.736494 0 101300 -19.736494 -19.736494 -0.0097782639 -0.0034096511 -0.015852086 -0.010073054 -19.736494 0 101400 -19.736494 -19.736494 -0.0050462115 -0.0050484829 -0.004328214 -0.0057619375 -19.736494 0 101500 -19.736494 -19.736494 0.0039439263 0.0019645899 0.00025450069 0.0096126884 -19.736494 0 101600 -19.736494 -19.736494 -0.00054865618 0.00078669696 3.1312487e-05 -0.002463978 -19.736494 0 101700 -19.736494 -19.736494 -0.00026184475 -0.00025085796 -0.0002855114 -0.00024916487 -19.736494 0 101800 -19.736494 -19.736494 1.9152967e-05 1.6264356e-05 1.9232948e-05 2.1961596e-05 -19.736494 0 101900 -19.736494 -19.736494 -1.2983551e-06 -6.7120377e-07 -2.0101383e-06 -1.2137233e-06 -19.736494 0 102000 -19.736494 -19.736494 1.1128647e-07 1.225966e-07 1.3585883e-07 7.5403989e-08 -19.736494 0 102009 -19.736494 -19.736494 2.0646691e-08 8.0792194e-08 -4.0443902e-08 2.159178e-08 -19.736494 0 Loop time of 59.0773 on 1 procs for 1368 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7362498259 -19.7364941668 -19.7364941668 Force two-norm initial, final = 0.0984215 4.03766e-10 Force max component initial, final = 0.0731327 3.38517e-10 Final line search alpha, max atom move = 1 3.38517e-10 Iterations, force evaluations = 1368 2733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.108 | 57.108 | 57.108 | 0.0 | 96.67 Neigh | 0.19619 | 0.19619 | 0.19619 | 0.0 | 0.33 Comm | 0.56228 | 0.56228 | 0.56228 | 0.0 | 0.95 Output | 0.0013225 | 0.0013225 | 0.0013225 | 0.0 | 0.00 Modify | 0.005229 | 0.005229 | 0.005229 | 0.0 | 0.01 Other | | 1.205 | | | 2.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135033 ave 135033 max 135033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135033 Ave neighs/atom = 1164.08 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 : 102009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102009 -19.739652 -19.739652 -3.657496 11.406527 -12.431447 -9.9475676 -19.739652 0 102100 -19.739763 -19.739763 -0.087173645 -0.063972325 -0.032263728 -0.16528488 -19.739763 0 102200 -19.739763 -19.739763 0.052125207 0.050694815 0.063597293 0.042083514 -19.739763 0 102300 -19.739763 -19.739763 0.079672042 0.13716353 0.013446101 0.088406496 -19.739763 0 102400 -19.739764 -19.739764 0.0059646764 0.010067648 -0.0083731155 0.016199497 -19.739764 0 102500 -19.739764 -19.739764 0.002644463 0.0034371044 -0.0005152336 0.005011518 -19.739764 0 102600 -19.739764 -19.739764 0.00031740662 -0.00082485042 0.00076371599 0.0010133543 -19.739764 0 102700 -19.739764 -19.739764 0.00013062684 -0.00048716224 0.00095602184 -7.6979087e-05 -19.739764 0 102800 -19.739764 -19.739764 1.2169534e-05 3.4827512e-05 -3.043402e-05 3.2115112e-05 -19.739764 0 102900 -19.739764 -19.739764 9.7093347e-07 -5.8295859e-06 1.1168269e-05 -2.4258826e-06 -19.739764 0 103000 -19.739764 -19.739764 -1.2527389e-06 -1.6450455e-06 -6.8096174e-07 -1.4322094e-06 -19.739764 0 103072 -19.739764 -19.739764 -1.1978321e-09 -2.4542624e-10 -4.0483979e-09 7.0032773e-10 -19.739764 0 Loop time of 31.4678 on 1 procs for 1063 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 = -19.7396519387 -19.7397638672 -19.7397638672 Force two-norm initial, final = 0.0826367 2.00065e-10 Force max component initial, final = 0.0520993 4.91821e-11 Final line search alpha, max atom move = 0.5 2.45911e-11 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.638 | 30.638 | 30.638 | 0.0 | 97.36 Neigh | 0.088935 | 0.088935 | 0.088935 | 0.0 | 0.28 Comm | 0.23324 | 0.23324 | 0.23324 | 0.0 | 0.74 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.015664 | 0.015664 | 0.015664 | 0.0 | 0.05 Other | | 0.4916 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135070 ave 135070 max 135070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135070 Ave neighs/atom = 1164.4 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 : 103072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103072 -19.73888 -19.73888 1.0055692 12.573728 -12.181594 2.6245741 -19.73888 0 103100 -19.738942 -19.738942 -0.23484808 -0.40147156 -0.5694383 0.26636561 -19.738942 0 103200 -19.738948 -19.738948 -0.16031549 0.20824655 -0.084146651 -0.60504636 -19.738948 0 103300 -19.738951 -19.738951 -0.052933602 -0.21740105 0.079030826 -0.02043058 -19.738951 0 103400 -19.738952 -19.738952 -0.1452536 -0.28585879 -0.27838776 0.12848574 -19.738952 0 103500 -19.738953 -19.738953 -0.048715579 -0.035712351 -0.089443152 -0.020991232 -19.738953 0 103600 -19.738953 -19.738953 0.057558844 0.10712118 0.022195382 0.043359971 -19.738953 0 103700 -19.738953 -19.738953 0.0014617111 0.0012665676 0.0013280235 0.0017905423 -19.738953 0 103800 -19.738953 -19.738953 0.001581246 0.00097936943 0.0027264199 0.0010379486 -19.738953 0 103900 -19.738953 -19.738953 -0.00024567538 -0.0014286569 0.00054647976 0.00014515097 -19.738953 0 103956 -19.738953 -19.738953 0.00068769348 0.00020323714 0.0010854983 0.00077434501 -19.738953 0 Loop time of 27.0182 on 1 procs for 884 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7388804541 -19.7389531893 -19.7389531893 Force two-norm initial, final = 0.0745751 5.70044e-06 Force max component initial, final = 0.0526902 4.55006e-06 Final line search alpha, max atom move = 1 4.55006e-06 Iterations, force evaluations = 884 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.298 | 26.298 | 26.298 | 0.0 | 97.34 Neigh | 0.044773 | 0.044773 | 0.044773 | 0.0 | 0.17 Comm | 0.20241 | 0.20241 | 0.20241 | 0.0 | 0.75 Output | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.00 Modify | 0.015097 | 0.015097 | 0.015097 | 0.0 | 0.06 Other | | 0.4572 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135051 ave 135051 max 135051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135051 Ave neighs/atom = 1164.23 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 : 103956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103956 -19.732746 -19.732746 7.2613897 12.902276 -10.811444 19.693337 -19.732746 0 104000 -19.733069 -19.733069 -0.35173735 -0.28405516 -0.37506678 -0.39609012 -19.733069 0 104100 -19.733082 -19.733082 0.18119889 0.16839426 0.1694027 0.20579973 -19.733082 0 104200 -19.733083 -19.733083 -0.01854227 0.13637232 -0.013808355 -0.17819077 -19.733083 0 104300 -19.733085 -19.733085 0.011808733 -0.24529051 0.023781628 0.25693508 -19.733085 0 104400 -19.733086 -19.733086 -0.010235864 -0.0090129151 0.010352778 -0.032047455 -19.733086 0 104500 -19.733086 -19.733086 0.0085916291 -0.010519689 0.0058991865 0.03039539 -19.733086 0 104600 -19.733086 -19.733086 0.00030168039 0.00083958163 0.00077047233 -0.00070501279 -19.733086 0 104662 -19.733086 -19.733086 2.6968383e-08 8.5771817e-07 -9.4856747e-07 1.7175445e-07 -19.733086 0 Loop time of 20.6369 on 1 procs for 706 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7327455941 -19.7330860179 -19.7330860179 Force two-norm initial, final = 0.110134 1.26127e-07 Force max component initial, final = 0.082527 3.19729e-08 Final line search alpha, max atom move = 0.5 1.59864e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.07 | 20.07 | 20.07 | 0.0 | 97.25 Neigh | 0.063205 | 0.063205 | 0.063205 | 0.0 | 0.31 Comm | 0.13854 | 0.13854 | 0.13854 | 0.0 | 0.67 Output | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.00 Modify | 0.0021288 | 0.0021288 | 0.0021288 | 0.0 | 0.01 Other | | 0.3626 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134991 ave 134991 max 134991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134991 Ave neighs/atom = 1163.72 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 : 104662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104662 -19.721415 -19.721415 13.633703 11.911049 -8.5998839 37.589945 -19.721415 0 104700 -19.722307 -19.722307 2.9261108 2.7738207 3.8297905 2.1747212 -19.722307 0 104800 -19.722369 -19.722369 -0.26932781 -0.27267371 -0.77045679 0.23514707 -19.722369 0 104900 -19.722372 -19.722372 -0.3228891 -0.32560781 -0.34738741 -0.29567209 -19.722372 0 105000 -19.722373 -19.722373 -0.072509573 -0.074378815 -0.0057679052 -0.137382 -19.722373 0 105100 -19.722374 -19.722374 0.072982638 0.020878334 0.079773306 0.11829627 -19.722374 0 105200 -19.722374 -19.722374 0.047621526 0.035538975 0.0782611 0.029064503 -19.722374 0 105300 -19.722374 -19.722374 0.016162393 -0.042979965 0.026324737 0.065142408 -19.722374 0 105400 -19.722374 -19.722374 0.021647876 0.035695438 0.00065245818 0.028595733 -19.722374 0 105500 -19.722374 -19.722374 0.0016673955 0.0010984852 0.0013314831 0.0025722182 -19.722374 0 105577 -19.722374 -19.722374 -0.0010384628 3.7037608e-05 -5.9776474e-05 -0.0030926496 -19.722374 0 Loop time of 32.7657 on 1 procs for 915 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.721415342 -19.7223740032 -19.7223740032 Force two-norm initial, final = 0.172165 1.32086e-05 Force max component initial, final = 0.157554 1.29612e-05 Final line search alpha, max atom move = 1 1.29612e-05 Iterations, force evaluations = 915 1829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.804 | 31.804 | 31.804 | 0.0 | 97.07 Neigh | 0.1998 | 0.1998 | 0.1998 | 0.0 | 0.61 Comm | 0.2416 | 0.2416 | 0.2416 | 0.0 | 0.74 Output | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.00 Modify | 0.0023754 | 0.0023754 | 0.0023754 | 0.0 | 0.01 Other | | 0.5173 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134894 ave 134894 max 134894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134894 Ave neighs/atom = 1162.88 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 : 105577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105577 -19.706458 -19.706458 18.657844 9.6624604 -6.1814153 52.492487 -19.706458 0 105600 -19.707936 -19.707936 0.69973861 0.75546137 0.19631813 1.1474363 -19.707936 0 105700 -19.708131 -19.708131 -2.6785293 -5.1041443 -1.0234457 -1.9079979 -19.708131 0 105800 -19.708137 -19.708137 -0.063044363 -0.24684332 0.22187241 -0.16416218 -19.708137 0 105900 -19.708138 -19.708138 -0.14607903 -0.13660426 -0.027768053 -0.27386478 -19.708138 0 106000 -19.70814 -19.70814 0.0056033641 -0.044713968 -0.058454769 0.11997883 -19.70814 0 106100 -19.70814 -19.70814 -0.014133479 -0.011958269 -0.0017720143 -0.028670154 -19.70814 0 106200 -19.70814 -19.70814 -0.0052785811 -0.044360082 -0.021142202 0.04966654 -19.70814 0 106300 -19.70814 -19.70814 -0.011920898 -0.0013708803 -0.014681054 -0.019710759 -19.70814 0 106400 -19.70814 -19.70814 -0.0040702242 0.0035875177 -0.0049541196 -0.010844071 -19.70814 0 106500 -19.70814 -19.70814 -0.0058798187 -0.0041179847 -0.0054123038 -0.0081091676 -19.70814 0 106600 -19.70814 -19.70814 0.00015784853 -0.00030836949 -1.0930582e-05 0.00079284568 -19.70814 0 106700 -19.70814 -19.70814 -0.00016811909 1.3060024e-05 -9.5022354e-05 -0.00042239494 -19.70814 0 106800 -19.70814 -19.70814 -1.3546146e-07 -9.6834333e-08 -2.0512207e-07 -1.0442796e-07 -19.70814 0 106884 -19.70814 -19.70814 1.3572497e-08 3.3652131e-08 -1.2758608e-07 1.3465144e-07 -19.70814 0 Loop time of 37.9582 on 1 procs for 1307 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.706457892 -19.7081400212 -19.7081400212 Force two-norm initial, final = 0.229382 7.93334e-10 Force max component initial, final = 0.220094 5.64509e-10 Final line search alpha, max atom move = 1 5.64509e-10 Iterations, force evaluations = 1307 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.859 | 36.859 | 36.859 | 0.0 | 97.10 Neigh | 0.26969 | 0.26969 | 0.26969 | 0.0 | 0.71 Comm | 0.20925 | 0.20925 | 0.20925 | 0.0 | 0.55 Output | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.00 Modify | 0.0033808 | 0.0033808 | 0.0033808 | 0.0 | 0.01 Other | | 0.6159 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134846 ave 134846 max 134846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134846 Ave neighs/atom = 1162.47 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106884 -19.689965 -19.689965 21.493553 6.7299953 -3.9725411 61.723204 -19.689965 0 106900 -19.691767 -19.691767 2.7129867 -15.65604 20.348603 3.4463973 -19.691767 0 107000 -19.692148 -19.692148 -0.17857918 -0.094184064 -0.051656144 -0.38989734 -19.692148 0 107100 -19.692152 -19.692152 0.1236946 0.13305102 0.042758359 0.19527442 -19.692152 0 107200 -19.692152 -19.692152 0.0037652684 0.0043753844 -0.00030193354 0.0072223542 -19.692152 0 107300 -19.692152 -19.692152 -0.005853734 -0.0083033661 -0.01011269 0.00085485398 -19.692152 0 107400 -19.692152 -19.692152 7.4767779e-05 0.00032532073 0.00023500182 -0.00033601921 -19.692152 0 107500 -19.692152 -19.692152 1.4922e-06 -3.9625702e-06 -9.9921627e-06 1.8431333e-05 -19.692152 0 107578 -19.692152 -19.692152 -1.091985e-05 7.9833897e-07 -4.947417e-06 -2.8610473e-05 -19.692152 0 Loop time of 20.6064 on 1 procs for 694 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6899645788 -19.692152245 -19.692152245 Force two-norm initial, final = 0.265668 1.23136e-07 Force max component initial, final = 0.258924 1.20006e-07 Final line search alpha, max atom move = 1 1.20006e-07 Iterations, force evaluations = 694 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.845 | 19.845 | 19.845 | 0.0 | 96.30 Neigh | 0.26797 | 0.26797 | 0.26797 | 0.0 | 1.30 Comm | 0.15512 | 0.15512 | 0.15512 | 0.0 | 0.75 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.00 Modify | 0.0018826 | 0.0018826 | 0.0018826 | 0.0 | 0.01 Other | | 0.3363 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134698 ave 134698 max 134698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134698 Ave neighs/atom = 1161.19 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 : 107578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107578 -19.673622 -19.673622 22.108868 3.8295351 -2.36733 64.864398 -19.673622 0 107600 -19.675675 -19.675675 -5.6265896 -9.8726379 -4.1295225 -2.8776084 -19.675675 0 107700 -19.675951 -19.675951 -0.2136098 0.28911207 -0.34294248 -0.58699899 -19.675951 0 107800 -19.675957 -19.675957 -0.017325333 0.00020835732 -0.026732079 -0.025452278 -19.675957 0 107900 -19.675957 -19.675957 -0.021626501 -0.035508979 -0.036375458 0.0070049355 -19.675957 0 108000 -19.675957 -19.675957 -0.01025533 -0.016082602 -0.012265146 -0.0024182402 -19.675957 0 108100 -19.675957 -19.675957 0.0054725657 0.0069503839 -0.006121675 0.015588988 -19.675957 0 108200 -19.675957 -19.675957 2.6886506e-05 1.6440305e-05 3.3507643e-05 3.0711571e-05 -19.675957 0 108282 -19.675957 -19.675957 -1.1201519e-06 4.813588e-06 -7.8071085e-06 -3.6693528e-07 -19.675957 0 Loop time of 22.1215 on 1 procs for 704 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 = -19.6736215165 -19.6759572662 -19.6759572662 Force two-norm initial, final = 0.277695 6.95529e-08 Force max component initial, final = 0.272259 3.27884e-08 Final line search alpha, max atom move = 0.5 1.63942e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.233 | 21.233 | 21.233 | 0.0 | 95.98 Neigh | 0.3391 | 0.3391 | 0.3391 | 0.0 | 1.53 Comm | 0.23868 | 0.23868 | 0.23868 | 0.0 | 1.08 Output | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.00 Modify | 0.0045991 | 0.0045991 | 0.0045991 | 0.0 | 0.02 Other | | 0.306 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134633 ave 134633 max 134633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134633 Ave neighs/atom = 1160.63 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108282 -19.658413 -19.658413 21.169689 1.394776 -1.2797544 63.394046 -19.658413 0 108300 -19.660281 -19.660281 -1.6032211 -0.17174917 -3.0265817 -1.6113325 -19.660281 0 108400 -19.660594 -19.660594 0.16825567 -0.18469027 0.031056863 0.65840042 -19.660594 0 108500 -19.660602 -19.660602 0.10198556 0.22468465 -0.14082032 0.22209237 -19.660602 0 108600 -19.660602 -19.660602 0.008008018 0.0063255611 -0.0034140697 0.021112563 -19.660602 0 108700 -19.660602 -19.660602 -0.001870934 -0.0019173058 -0.0018555369 -0.0018399592 -19.660602 0 108800 -19.660602 -19.660602 -0.00032883568 -0.00022427418 0.0012484119 -0.0020106447 -19.660602 0 108900 -19.660602 -19.660602 0.00091933331 0.00098225819 0.00093083082 0.00084491091 -19.660602 0 109000 -19.660602 -19.660602 0.00071208121 8.8723984e-05 0.00090002921 0.0011474905 -19.660602 0 109100 -19.660602 -19.660602 -2.4905661e-05 -2.4147211e-05 -3.8504125e-05 -1.2065647e-05 -19.660602 0 109170 -19.660602 -19.660602 4.7366844e-07 2.6774521e-06 1.3420805e-06 -2.5985273e-06 -19.660602 0 Loop time of 24.355 on 1 procs for 888 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6584132158 -19.6606022868 -19.6606022868 Force two-norm initial, final = 0.270906 1.6919e-08 Force max component initial, final = 0.266252 1.12534e-08 Final line search alpha, max atom move = 1 1.12534e-08 Iterations, force evaluations = 888 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.723 | 23.723 | 23.723 | 0.0 | 97.41 Neigh | 0.18715 | 0.18715 | 0.18715 | 0.0 | 0.77 Comm | 0.12659 | 0.12659 | 0.12659 | 0.0 | 0.52 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.011214 | 0.011214 | 0.011214 | 0.0 | 0.05 Other | | 0.3066 | | | 1.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134529 ave 134529 max 134529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134529 Ave neighs/atom = 1159.73 Neighbor list builds = 55 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109170 -19.644792 -19.644792 19.318206 -0.37482986 -0.6112987 58.940747 -19.644792 0 109200 -19.646476 -19.646476 -0.50555174 -0.71700101 -0.46838569 -0.33126853 -19.646476 0 109300 -19.646618 -19.646618 -0.46163172 -0.55315054 -0.9029131 0.071168472 -19.646618 0 109400 -19.646669 -19.646669 -0.091484941 -0.10980467 -0.21821695 0.053566797 -19.646669 0 109500 -19.64667 -19.64667 -0.13579238 -0.018214011 -0.092996809 -0.29616633 -19.64667 0 109600 -19.64667 -19.64667 1.8254877e-05 0.00029750794 -0.0016484785 0.0014057352 -19.64667 0 109700 -19.64667 -19.64667 -0.00051297034 -0.00076745139 -0.0002725202 -0.00049893944 -19.64667 0 109763 -19.64667 -19.64667 4.6476654e-05 1.8371914e-05 2.6395055e-05 9.4662992e-05 -19.64667 0 Loop time of 17.9999 on 1 procs for 593 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6447919404 -19.6466697833 -19.6466697833 Force two-norm initial, final = 0.251814 5.7199e-07 Force max component initial, final = 0.247702 3.97814e-07 Final line search alpha, max atom move = 1 3.97814e-07 Iterations, force evaluations = 593 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.298 | 17.298 | 17.298 | 0.0 | 96.10 Neigh | 0.29877 | 0.29877 | 0.29877 | 0.0 | 1.66 Comm | 0.14463 | 0.14463 | 0.14463 | 0.0 | 0.80 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.00 Modify | 0.0014033 | 0.0014033 | 0.0014033 | 0.0 | 0.01 Other | | 0.2569 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134434 ave 134434 max 134434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134434 Ave neighs/atom = 1158.91 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 : 109763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109763 -19.632907 -19.632907 17.087446 -1.4612286 -0.20318611 52.926752 -19.632907 0 109800 -19.634283 -19.634283 3.7722835 -0.68177249 9.1066924 2.8919307 -19.634283 0 109900 -19.634415 -19.634415 -0.12769299 0.11319927 -0.081684998 -0.41459325 -19.634415 0 110000 -19.634418 -19.634418 -0.042030353 -0.023526017 -0.048182295 -0.054382747 -19.634418 0 110100 -19.634418 -19.634418 0.0093567499 0.021338241 0.019259168 -0.01252716 -19.634418 0 110200 -19.634418 -19.634418 0.14325988 0.11473701 0.12650398 0.18853865 -19.634418 0 110300 -19.634418 -19.634418 -0.0029677494 0.00040216558 -0.0080607535 -0.0012446602 -19.634418 0 110400 -19.634418 -19.634418 -0.0019970803 -0.0052167396 -0.0017084918 0.00093399044 -19.634418 0 110500 -19.634418 -19.634418 5.1494758e-05 0.00026662379 0.00018847726 -0.00030061678 -19.634418 0 110600 -19.634418 -19.634418 -0.00036720906 -0.00034020221 -0.00034008107 -0.0004213439 -19.634418 0 110700 -19.634418 -19.634418 1.0999353e-05 -2.2521555e-06 -2.1036042e-06 3.7353818e-05 -19.634418 0 110800 -19.634418 -19.634418 3.4166838e-05 8.0813634e-05 7.2176701e-05 -5.0489821e-05 -19.634418 0 110819 -19.634418 -19.634418 -2.3390044e-08 1.6043917e-07 -1.737051e-07 -5.6904203e-08 -19.634418 0 Loop time of 30.5955 on 1 procs for 1056 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6329067842 -19.634418223 -19.634418223 Force two-norm initial, final = 0.22621 3.81456e-08 Force max component initial, final = 0.22256 8.55942e-09 Final line search alpha, max atom move = 1 8.55942e-09 Iterations, force evaluations = 1056 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.699 | 29.699 | 29.699 | 0.0 | 97.07 Neigh | 0.23234 | 0.23234 | 0.23234 | 0.0 | 0.76 Comm | 0.20124 | 0.20124 | 0.20124 | 0.0 | 0.66 Output | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.00 Modify | 0.021017 | 0.021017 | 0.021017 | 0.0 | 0.07 Other | | 0.4413 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134370 ave 134370 max 134370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134370 Ave neighs/atom = 1158.36 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 : 110819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110819 -19.622762 -19.622762 14.62339 -2.0917709 -0.0038173028 45.965759 -19.622762 0 110900 -19.623888 -19.623888 0.025971674 -0.012286595 0.13664173 -0.046440113 -19.623888 0 111000 -19.623912 -19.623912 -0.05388855 -0.042554197 -0.052038956 -0.067072498 -19.623912 0 111100 -19.623912 -19.623912 0.032228641 0.063893289 0.053128397 -0.020335762 -19.623912 0 111200 -19.623912 -19.623912 0.0072215362 -0.0073694789 0.0063478488 0.022686239 -19.623912 0 111300 -19.623912 -19.623912 -0.00091208731 -0.0016269832 0.00017461649 -0.0012838953 -19.623912 0 111400 -19.623912 -19.623912 0.00044377207 0.00045635374 0.00094657738 -7.1614906e-05 -19.623912 0 111500 -19.623912 -19.623912 -8.9403412e-05 0.00040778695 -0.00011069301 -0.00056530418 -19.623912 0 111530 -19.623912 -19.623912 4.0551159e-07 2.8328429e-06 -7.5714427e-07 -8.5916389e-07 -19.623912 0 Loop time of 18.317 on 1 procs for 711 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 = -19.6227615323 -19.623912428 -19.623912428 Force two-norm initial, final = 0.196624 9.76879e-08 Force max component initial, final = 0.193394 2.47852e-08 Final line search alpha, max atom move = 0.5 1.23926e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.877 | 17.877 | 17.877 | 0.0 | 97.60 Neigh | 0.08811 | 0.08811 | 0.08811 | 0.0 | 0.48 Comm | 0.10969 | 0.10969 | 0.10969 | 0.0 | 0.60 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0016019 | 0.0016019 | 0.0016019 | 0.0 | 0.01 Other | | 0.2403 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134246 ave 134246 max 134246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134246 Ave neighs/atom = 1157.29 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 : 111530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111530 -19.614284 -19.614284 12.21692 -2.319082 0.081392859 38.888449 -19.614284 0 111600 -19.6151 -19.6151 -2.9422102 -4.0783022 -2.2050888 -2.5432397 -19.6151 0 111700 -19.615115 -19.615115 0.064361733 0.037717786 0.084866566 0.070500848 -19.615115 0 111800 -19.615116 -19.615116 0.13761572 0.19660421 0.12237199 0.093870954 -19.615116 0 111900 -19.615116 -19.615116 -0.045493134 -0.053714175 -0.056190705 -0.026574523 -19.615116 0 112000 -19.615117 -19.615117 -0.0091805767 -0.0076437838 -0.0086093146 -0.011288632 -19.615117 0 112100 -19.615117 -19.615117 -0.007282319 -0.0044999914 -0.013551048 -0.0037959176 -19.615117 0 112200 -19.615117 -19.615117 -0.0010994254 -0.0029397284 -0.00061640208 0.0002578542 -19.615117 0 112300 -19.615117 -19.615117 0.00057209575 0.00077841016 0.00027426441 0.00066361266 -19.615117 0 112400 -19.615117 -19.615117 -0.00010038981 -5.4593155e-05 -0.00034500824 9.8431976e-05 -19.615117 0 112500 -19.615117 -19.615117 -4.7127198e-05 -6.6596702e-05 -4.8927816e-06 -6.989211e-05 -19.615117 0 112561 -19.615117 -19.615117 -9.7917684e-05 0.0002035031 -0.000172384 -0.00032487215 -19.615117 0 Loop time of 30.5828 on 1 procs for 1031 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6142835404 -19.6151166111 -19.6151166111 Force two-norm initial, final = 0.166498 1.78243e-06 Force max component initial, final = 0.163697 1.36752e-06 Final line search alpha, max atom move = 1 1.36752e-06 Iterations, force evaluations = 1031 2059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.823 | 29.823 | 29.823 | 0.0 | 97.52 Neigh | 0.091536 | 0.091536 | 0.091536 | 0.0 | 0.30 Comm | 0.19598 | 0.19598 | 0.19598 | 0.0 | 0.64 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.00 Modify | 0.0023563 | 0.0023563 | 0.0023563 | 0.0 | 0.01 Other | | 0.4693 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134222 ave 134222 max 134222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134222 Ave neighs/atom = 1157.09 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 112561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112561 -19.607387 -19.607387 9.9194544 -2.24236 0.12488979 31.875833 -19.607387 0 112600 -19.607911 -19.607911 -0.21815324 0.704171 -1.2756421 -0.082988628 -19.607911 0 112700 -19.607955 -19.607955 -0.033468996 -0.038730789 -0.037216048 -0.02446015 -19.607955 0 112800 -19.607955 -19.607955 -0.015573707 -0.12862015 0.079133963 0.0027650671 -19.607955 0 112900 -19.607955 -19.607955 -0.034158727 -0.078246324 0.0010342919 -0.025264147 -19.607955 0 113000 -19.607955 -19.607955 9.1071196e-05 0.00023122815 -0.0002636776 0.00030566303 -19.607955 0 113100 -19.607955 -19.607955 2.4844073e-05 0.00015615078 0.00037067579 -0.00045229435 -19.607955 0 113194 -19.607955 -19.607955 -0.00036492804 -0.00051449976 -0.00017253657 -0.00040774779 -19.607955 0 Loop time of 17.2689 on 1 procs for 633 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6073872923 -19.6079553412 -19.6079553412 Force two-norm initial, final = 0.136591 2.9017e-06 Force max component initial, final = 0.134235 2.1675e-06 Final line search alpha, max atom move = 1 2.1675e-06 Iterations, force evaluations = 633 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.738 | 16.738 | 16.738 | 0.0 | 96.92 Neigh | 0.16444 | 0.16444 | 0.16444 | 0.0 | 0.95 Comm | 0.10903 | 0.10903 | 0.10903 | 0.0 | 0.63 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0013828 | 0.0013828 | 0.0013828 | 0.0 | 0.01 Other | | 0.256 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134198 ave 134198 max 134198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134198 Ave neighs/atom = 1156.88 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113194 -19.601985 -19.601985 7.7760235 -1.9279477 0.12315944 25.132859 -19.601985 0 113200 -19.602223 -19.602223 -4.4312666 -8.0776651 -8.6336561 3.4175214 -19.602223 0 113300 -19.602337 -19.602337 0.22668012 -0.043696583 0.67199897 0.051737969 -19.602337 0 113400 -19.60234 -19.60234 -0.0043744116 0.073481334 -0.22056731 0.13396274 -19.60234 0 113500 -19.602341 -19.602341 0.02969908 -0.037321339 0.19747829 -0.071059712 -19.602341 0 113600 -19.602343 -19.602343 -0.051653898 -0.21939022 -0.10448667 0.1689152 -19.602343 0 113700 -19.602343 -19.602343 -0.0076990101 -0.030715911 0.035159686 -0.027540805 -19.602343 0 113800 -19.602343 -19.602343 -0.0032225799 -0.0050144626 -0.0055614039 0.00090812687 -19.602343 0 113900 -19.602343 -19.602343 0.005450583 0.0059948265 0.0057891449 0.0045677777 -19.602343 0 114000 -19.602343 -19.602343 5.3803876e-05 4.4610063e-05 -5.4268538e-05 0.0001710701 -19.602343 0 114005 -19.602343 -19.602343 -9.7598324e-05 -0.00018801583 -0.00016105177 5.6272634e-05 -19.602343 0 Loop time of 22.5616 on 1 procs for 811 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6019845251 -19.6023433584 -19.6023433584 Force two-norm initial, final = 0.10776 1.09786e-06 Force max component initial, final = 0.105877 7.92295e-07 Final line search alpha, max atom move = 1 7.92295e-07 Iterations, force evaluations = 811 1621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.871 | 21.871 | 21.871 | 0.0 | 96.94 Neigh | 0.073657 | 0.073657 | 0.073657 | 0.0 | 0.33 Comm | 0.13916 | 0.13916 | 0.13916 | 0.0 | 0.62 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.014179 | 0.014179 | 0.014179 | 0.0 | 0.06 Other | | 0.4628 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134257 ave 134257 max 134257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134257 Ave neighs/atom = 1157.39 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114005 -19.598002 -19.598002 5.6820533 -1.5355541 0.089831011 18.491883 -19.598002 0 114100 -19.598201 -19.598201 -0.11781969 0.099877125 -0.30740411 -0.1459321 -19.598201 0 114200 -19.598202 -19.598202 0.064411243 -0.00074617045 0.076271094 0.1177088 -19.598202 0 114300 -19.598202 -19.598202 0.059809771 0.093580972 0.049276233 0.036572107 -19.598202 0 114400 -19.598202 -19.598202 -0.026939863 -0.0018515219 0.016735722 -0.095703789 -19.598202 0 114500 -19.598202 -19.598202 -0.025760347 -0.060561882 -0.012296886 -0.0044222728 -19.598202 0 114600 -19.598203 -19.598203 -0.010708892 0.027337726 0.0016549581 -0.06111936 -19.598203 0 114700 -19.598203 -19.598203 -0.0084570019 0.0019425852 -0.031012933 0.0036993424 -19.598203 0 114800 -19.598203 -19.598203 0.0013561779 0.0021836198 0.0044442579 -0.0025593439 -19.598203 0 114900 -19.598203 -19.598203 -0.00041027633 -0.0012529994 0.00087025713 -0.0008480867 -19.598203 0 115000 -19.598203 -19.598203 -0.0015332526 -0.0016804574 -0.0015435657 -0.0013757348 -19.598203 0 115077 -19.598203 -19.598203 1.323223e-07 -1.2545498e-06 1.2749682e-06 3.7654858e-07 -19.598203 0 Loop time of 30.4732 on 1 procs for 1072 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5980017738 -19.5982025219 -19.5982025219 Force two-norm initial, final = 0.0793553 1.43808e-07 Force max component initial, final = 0.0779226 3.39091e-08 Final line search alpha, max atom move = 0.5 1.69546e-08 Iterations, force evaluations = 1072 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.591 | 29.591 | 29.591 | 0.0 | 97.10 Neigh | 0.13387 | 0.13387 | 0.13387 | 0.0 | 0.44 Comm | 0.21253 | 0.21253 | 0.21253 | 0.0 | 0.70 Output | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.00 Modify | 0.0082963 | 0.0082963 | 0.0082963 | 0.0 | 0.03 Other | | 0.5272 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134246 ave 134246 max 134246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134246 Ave neighs/atom = 1157.29 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 : 115077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115077 -19.595376 -19.595376 3.7086478 -1.0825431 0.056774828 12.151712 -19.595376 0 115100 -19.595457 -19.595457 -0.81127493 -2.4074743 -0.65596058 0.62961007 -19.595457 0 115200 -19.595466 -19.595466 -0.062811562 0.0064590071 -0.067841159 -0.12705254 -19.595466 0 115300 -19.595467 -19.595467 0.017588687 -0.054825871 0.056143519 0.051448412 -19.595467 0 115400 -19.595467 -19.595467 0.0021348595 0.076895501 -0.04636561 -0.024125313 -19.595467 0 115500 -19.595467 -19.595467 0.054526241 0.016118061 0.072427388 0.075033274 -19.595467 0 115600 -19.595467 -19.595467 0.029237859 0.028683765 0.035688265 0.023341546 -19.595467 0 115700 -19.595467 -19.595467 0.0007142187 0.013166478 0.0012738686 -0.01229769 -19.595467 0 115800 -19.595467 -19.595467 0.0077276891 0.007241825 0.0095440494 0.006397193 -19.595467 0 115900 -19.595467 -19.595467 -0.0010661301 -0.00071433715 -0.0009146374 -0.0015694157 -19.595467 0 116000 -19.595467 -19.595467 4.7559564e-06 3.465686e-06 -2.5095969e-06 1.331178e-05 -19.595467 0 116100 -19.595467 -19.595467 5.9853042e-08 4.6784703e-07 9.8327426e-08 -3.8661533e-07 -19.595467 0 116172 -19.595467 -19.595467 -1.5939281e-07 -1.8109965e-07 -1.9017564e-07 -1.0690315e-07 -19.595467 0 Loop time of 27.305 on 1 procs for 1095 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5953756269 -19.5954674672 -19.5954674672 Force two-norm initial, final = 0.052211 1.50604e-09 Force max component initial, final = 0.0512168 8.01651e-10 Final line search alpha, max atom move = 0.5 4.00826e-10 Iterations, force evaluations = 1095 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.707 | 26.707 | 26.707 | 0.0 | 97.81 Neigh | 0.048347 | 0.048347 | 0.048347 | 0.0 | 0.18 Comm | 0.1404 | 0.1404 | 0.1404 | 0.0 | 0.51 Output | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.00 Modify | 0.00212 | 0.00212 | 0.00212 | 0.0 | 0.01 Other | | 0.4062 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134273 ave 134273 max 134273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134273 Ave neighs/atom = 1157.53 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 : 116172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116172 -19.594065 -19.594065 1.8743778 -0.50455157 0.028860878 6.0988242 -19.594065 0 116200 -19.59409 -19.59409 0.36907431 1.2180843 -0.92152031 0.81065897 -19.59409 0 116300 -19.594092 -19.594092 0.1681738 0.15347513 0.1858857 0.16516057 -19.594092 0 116400 -19.594093 -19.594093 0.013915373 -0.11291225 0.013019781 0.14163859 -19.594093 0 116500 -19.594093 -19.594093 0.029399598 -0.0034706984 -0.0062911869 0.097960678 -19.594093 0 116600 -19.594093 -19.594093 0.00012885149 -0.0015586841 0.0010655231 0.00087971552 -19.594093 0 116700 -19.594093 -19.594093 -0.00047162169 -0.00090806021 -0.00086334778 0.00035654291 -19.594093 0 116800 -19.594093 -19.594093 1.1382152e-05 4.3079264e-05 -3.4307623e-05 2.5374816e-05 -19.594093 0 116900 -19.594093 -19.594093 -3.8389586e-06 9.0764594e-06 -1.6990088e-05 -3.6032473e-06 -19.594093 0 117000 -19.594093 -19.594093 6.1869324e-07 -3.5025954e-06 -4.1085849e-07 5.7695337e-06 -19.594093 0 117100 -19.594093 -19.594093 3.4585023e-08 -3.0892467e-08 1.0812971e-07 2.6517823e-08 -19.594093 0 117200 -19.594093 -19.594093 -7.5900231e-08 -2.2488583e-10 -1.4546158e-07 -8.2014231e-08 -19.594093 0 117227 -19.594093 -19.594093 -2.9886367e-10 -1.9266952e-09 1.4764071e-09 -4.4630295e-10 -19.594093 0 Loop time of 25.5752 on 1 procs for 1055 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5940653044 -19.5940934053 -19.5940934053 Force two-norm initial, final = 0.0262686 2.17329e-11 Force max component initial, final = 0.0257089 8.12238e-12 Final line search alpha, max atom move = 0.5 4.06119e-12 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.01 | 25.01 | 25.01 | 0.0 | 97.79 Neigh | 0.02158 | 0.02158 | 0.02158 | 0.0 | 0.08 Comm | 0.15458 | 0.15458 | 0.15458 | 0.0 | 0.60 Output | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.00 Modify | 0.018244 | 0.018244 | 0.018244 | 0.0 | 0.07 Other | | 0.3699 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134285 ave 134285 max 134285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134285 Ave neighs/atom = 1157.63 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 : 117227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117227 -19.594051 -19.594051 0.04535511 -0.012267463 -0.016640097 0.16497289 -19.594051 0 117300 -19.594057 -19.594057 0.14272225 0.19607008 -0.056759714 0.28885639 -19.594057 0 117400 -19.594057 -19.594057 0.075829232 0.029002455 0.030126704 0.16835854 -19.594057 0 117500 -19.594058 -19.594058 0.11292919 0.12597733 0.11833155 0.094478695 -19.594058 0 117600 -19.594058 -19.594058 -0.0028134218 -0.023063841 -0.0012012112 0.015824787 -19.594058 0 117700 -19.594058 -19.594058 0.01723256 0.0103169 0.017201645 0.024179134 -19.594058 0 117800 -19.594058 -19.594058 0.0010228609 0.0035218953 0.002772201 -0.0032255135 -19.594058 0 117900 -19.594058 -19.594058 -0.0024924764 -0.00061409662 0.0023710802 -0.0092344127 -19.594058 0 118000 -19.594058 -19.594058 0.0011854438 0.002183724 0.0010295624 0.00034304492 -19.594058 0 118100 -19.594058 -19.594058 2.832487e-05 4.0528563e-05 1.4634972e-05 2.9811076e-05 -19.594058 0 118173 -19.594058 -19.594058 1.2452672e-07 -1.4509097e-07 2.7643828e-07 2.4223286e-07 -19.594058 0 Loop time of 22.2528 on 1 procs for 946 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 = -19.594051421 -19.5940578262 -19.5940578262 Force two-norm initial, final = 0.00243605 2.16997e-09 Force max component initial, final = 0.000869006 1.16538e-09 Final line search alpha, max atom move = 0.5 5.8269e-10 Iterations, force evaluations = 946 1889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.732 | 21.732 | 21.732 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15808 | 0.15808 | 0.15808 | 0.0 | 0.71 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.0017593 | 0.0017593 | 0.0017593 | 0.0 | 0.01 Other | | 0.361 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134261 ave 134261 max 134261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134261 Ave neighs/atom = 1157.42 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 : 118173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118173 -19.595335 -19.595335 -1.7062914 0.51402229 -0.064850885 -5.5680456 -19.595335 0 118200 -19.595357 -19.595357 -0.63532795 -0.56094421 -0.59988391 -0.74515572 -19.595357 0 118300 -19.59536 -19.59536 0.055534456 0.11251686 0.010167197 0.043919312 -19.59536 0 118400 -19.59536 -19.59536 0.014652059 -0.028300911 0.049404516 0.022852573 -19.59536 0 118500 -19.59536 -19.59536 -0.012062384 0.024504351 -0.041617401 -0.019074102 -19.59536 0 118600 -19.59536 -19.59536 0.00011480087 0.00070118805 0.00014311725 -0.00049990271 -19.59536 0 118700 -19.595361 -19.595361 5.3377588e-05 5.7824187e-05 6.8811789e-05 3.3496789e-05 -19.595361 0 Loop time of 12.38 on 1 procs for 527 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5953353046 -19.5953605 -19.5953605 Force two-norm initial, final = 0.0240112 5.9666e-07 Force max component initial, final = 0.0234732 2.90072e-07 Final line search alpha, max atom move = 1 2.90072e-07 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.088 | 12.088 | 12.088 | 0.0 | 97.64 Neigh | 0.034755 | 0.034755 | 0.034755 | 0.0 | 0.28 Comm | 0.061036 | 0.061036 | 0.061036 | 0.0 | 0.49 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.01 Other | | 0.1947 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134288 ave 134288 max 134288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134288 Ave neighs/atom = 1157.66 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 : 118700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118700 -19.597938 -19.597938 -3.4274844 0.97274379 -0.082699387 -11.172498 -19.597938 0 118800 -19.598022 -19.598022 -0.015138856 8.8345495e-07 -0.17152449 0.12610703 -19.598022 0 118900 -19.598022 -19.598022 0.046170921 0.05328411 0.037513594 0.047715058 -19.598022 0 119000 -19.598022 -19.598022 0.0031186299 -0.0018731793 0.020272852 -0.0090437831 -19.598022 0 119100 -19.598022 -19.598022 -0.0059998 -0.010579384 -0.013430729 0.0060107128 -19.598022 0 119200 -19.598022 -19.598022 -0.00024335636 -0.01144593 -0.0065128278 0.017228689 -19.598022 0 119300 -19.598022 -19.598022 0.0018819347 0.00018658576 -0.00086018662 0.0063194049 -19.598022 0 119400 -19.598022 -19.598022 0.0026093413 0.00083717947 0.0016565912 0.0053342531 -19.598022 0 119500 -19.598022 -19.598022 0.00080804643 0.00057305023 0.0003432223 0.0015078668 -19.598022 0 119600 -19.598022 -19.598022 -1.3469279e-07 5.3347854e-07 -1.4876299e-07 -7.887939e-07 -19.598022 0 119700 -19.598022 -19.598022 -4.4605632e-08 -5.6931581e-07 2.7010095e-08 4.0848882e-07 -19.598022 0 119800 -19.598022 -19.598022 3.5518096e-08 1.5625544e-07 -8.054472e-08 3.0843569e-08 -19.598022 0 119881 -19.598022 -19.598022 -8.6402722e-09 -4.679365e-08 2.7719091e-08 -6.8462577e-09 -19.598022 0 Loop time of 27.8537 on 1 procs for 1181 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5979381039 -19.5980219287 -19.5980219287 Force two-norm initial, final = 0.0479927 2.50211e-10 Force max component initial, final = 0.0470966 1.97225e-10 Final line search alpha, max atom move = 1 1.97225e-10 Iterations, force evaluations = 1181 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.282 | 27.282 | 27.282 | 0.0 | 97.95 Neigh | 0.093911 | 0.093911 | 0.093911 | 0.0 | 0.34 Comm | 0.12954 | 0.12954 | 0.12954 | 0.0 | 0.47 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.00 Modify | 0.0022681 | 0.0022681 | 0.0022681 | 0.0 | 0.01 Other | | 0.3454 | | | 1.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134224 ave 134224 max 134224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134224 Ave neighs/atom = 1157.1 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 : 119881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119881 -19.601903 -19.601903 -5.1362649 1.397953 -0.1165571 -16.69019 -19.601903 0 119900 -19.60205 -19.60205 0.72617351 1.3756694 0.81949474 -0.016643575 -19.60205 0 120000 -19.602081 -19.602081 0.14538586 0.48944245 0.07957437 -0.13285924 -19.602081 0 120100 -19.602085 -19.602085 0.033213963 0.062056416 -0.065463406 0.10304888 -19.602085 0 120200 -19.602085 -19.602085 0.011677258 -0.0050640628 0.053922218 -0.01382638 -19.602085 0 120300 -19.602085 -19.602085 -0.0061408051 -0.056483236 0.045286617 -0.0072257959 -19.602085 0 120400 -19.602085 -19.602085 -0.0054811265 -0.0017836637 -0.0035894935 -0.011070222 -19.602085 0 120500 -19.602085 -19.602085 -0.0069054807 -0.0042448028 -0.0026350824 -0.013836557 -19.602085 0 120600 -19.602085 -19.602085 0.0001241563 0.0010262568 -0.0011265133 0.00047272543 -19.602085 0 120700 -19.602085 -19.602085 0.00037956485 -0.000953131 0.0015494029 0.00054242268 -19.602085 0 120800 -19.602085 -19.602085 -5.5105921e-06 -0.00095409623 0.00033801004 0.00059955441 -19.602085 0 120900 -19.602085 -19.602085 -0.0003241228 -0.00097614197 -6.4706809e-05 6.8480371e-05 -19.602085 0 121000 -19.602085 -19.602085 -3.5806798e-06 -7.2866775e-06 -2.0350787e-06 -1.4202833e-06 -19.602085 0 121100 -19.602085 -19.602085 -1.9861371e-08 4.7595612e-07 -6.8469434e-07 1.4915412e-07 -19.602085 0 121159 -19.602085 -19.602085 2.6463042e-07 7.817472e-08 1.5786491e-06 -8.6293251e-07 -19.602085 0 Loop time of 30.8077 on 1 procs for 1278 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.601902589 -19.6020853152 -19.6020853152 Force two-norm initial, final = 0.0716283 7.61146e-09 Force max component initial, final = 0.0703461 6.65247e-09 Final line search alpha, max atom move = 1 6.65247e-09 Iterations, force evaluations = 1278 2553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.16 | 30.16 | 30.16 | 0.0 | 97.90 Neigh | 0.075937 | 0.075937 | 0.075937 | 0.0 | 0.25 Comm | 0.15938 | 0.15938 | 0.15938 | 0.0 | 0.52 Output | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.00 Modify | 0.002491 | 0.002491 | 0.002491 | 0.0 | 0.01 Other | | 0.4088 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134281 ave 134281 max 134281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134281 Ave neighs/atom = 1157.59 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 : 121159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121159 -19.607291 -19.607291 -6.8790966 1.6685619 -0.15438934 -22.151462 -19.607291 0 121200 -19.607592 -19.607592 -0.21794235 -0.30934443 -0.29812013 -0.046362503 -19.607592 0 121300 -19.607608 -19.607608 -0.078879623 -0.040740185 -0.13562877 -0.060269915 -19.607608 0 121400 -19.607609 -19.607609 -0.11897154 -0.12945677 -0.27646689 0.049009044 -19.607609 0 121500 -19.607611 -19.607611 -0.20021235 -0.14189518 -0.20762072 -0.25112116 -19.607611 0 121600 -19.607614 -19.607614 -0.066021974 0.061551304 -0.21224417 -0.047373058 -19.607614 0 121700 -19.607614 -19.607614 0.030862944 0.065651273 0.024665604 0.0022719568 -19.607614 0 121800 -19.607614 -19.607614 -0.00091852411 -0.0065408007 0.0046444339 -0.00085920549 -19.607614 0 121892 -19.607614 -19.607614 0.00092399766 -0.0013945927 0.002024008 0.0021425777 -19.607614 0 Loop time of 19.8212 on 1 procs for 733 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6072913265 -19.6076144657 -19.6076144657 Force two-norm initial, final = 0.0949763 1.49715e-05 Force max component initial, final = 0.0933448 9.02863e-06 Final line search alpha, max atom move = 1 9.02863e-06 Iterations, force evaluations = 733 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.244 | 19.244 | 19.244 | 0.0 | 97.09 Neigh | 0.17173 | 0.17173 | 0.17173 | 0.0 | 0.87 Comm | 0.10075 | 0.10075 | 0.10075 | 0.0 | 0.51 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0014265 | 0.0014265 | 0.0014265 | 0.0 | 0.01 Other | | 0.3028 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134278 ave 134278 max 134278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134278 Ave neighs/atom = 1157.57 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 : 121892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121892 -19.614182 -19.614182 -8.6206893 1.8461303 -0.16683124 -27.541367 -19.614182 0 121900 -19.614519 -19.614519 -1.3333886 -6.7086722 -1.7705177 4.4790241 -19.614519 0 122000 -19.614686 -19.614686 0.0092451368 -0.40473972 1.1337396 -0.70126449 -19.614686 0 122100 -19.614689 -19.614689 0.027299189 -0.031370326 -0.085641319 0.19890921 -19.614689 0 122200 -19.614689 -19.614689 0.0054263028 0.0024517338 -0.017901588 0.031728763 -19.614689 0 122300 -19.614689 -19.614689 0.0019239227 0.0022276631 0.00062035511 0.0029237499 -19.614689 0 122400 -19.614689 -19.614689 6.1809533e-05 2.218333e-05 0.00019991188 -3.6666609e-05 -19.614689 0 122500 -19.614689 -19.614689 -1.8286478e-05 7.3166507e-05 -1.6508365e-05 -0.00011151758 -19.614689 0 122598 -19.614689 -19.614689 3.3645452e-09 -1.4639939e-08 4.0503901e-08 -1.5770327e-08 -19.614689 0 Loop time of 18.9658 on 1 procs for 706 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6141824492 -19.6146885698 -19.6146885698 Force two-norm initial, final = 0.117994 2.83597e-09 Force max component initial, final = 0.116025 6.31008e-10 Final line search alpha, max atom move = 0.5 3.15504e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.393 | 18.393 | 18.393 | 0.0 | 96.98 Neigh | 0.13576 | 0.13576 | 0.13576 | 0.0 | 0.72 Comm | 0.12457 | 0.12457 | 0.12457 | 0.0 | 0.66 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0016277 | 0.0016277 | 0.0016277 | 0.0 | 0.01 Other | | 0.3109 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134335 ave 134335 max 134335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134335 Ave neighs/atom = 1158.06 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 : 122598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122598 -19.622661 -19.622661 -10.326743 1.8958045 -0.12385786 -32.752175 -19.622661 0 122600 -19.622696 -19.622696 -2.8952786 -3.6515714 -3.6931075 -1.3411568 -19.622696 0 122700 -19.623387 -19.623387 -0.1737658 -0.098120173 -1.1346244 0.7114472 -19.623387 0 122800 -19.623392 -19.623392 0.24406886 0.47210516 -0.090182383 0.35028379 -19.623392 0 122900 -19.623392 -19.623392 -0.015697061 0.013729395 -0.074811518 0.01399094 -19.623392 0 123000 -19.623392 -19.623392 -0.0043096073 -0.0055672757 -0.0050004305 -0.0023611158 -19.623392 0 123100 -19.623392 -19.623392 -0.0015283153 0.00036364528 -0.0047221571 -0.00022643421 -19.623392 0 123200 -19.623392 -19.623392 0.00056053252 0.0013632779 -0.00034117818 0.00065949785 -19.623392 0 123300 -19.623392 -19.623392 -8.9568567e-05 -0.00016900656 0.00014133843 -0.00024103757 -19.623392 0 123400 -19.623392 -19.623392 8.4166786e-05 0.00018655504 0.00018023251 -0.00011428719 -19.623392 0 123450 -19.623392 -19.623392 1.8645308e-08 -3.2978732e-07 4.4366905e-07 -5.7945802e-08 -19.623392 0 Loop time of 21.2298 on 1 procs for 852 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6226608582 -19.6233923881 -19.6233923881 Force two-norm initial, final = 0.140225 8.08882e-08 Force max component initial, final = 0.137928 1.98956e-08 Final line search alpha, max atom move = 0.5 9.94782e-09 Iterations, force evaluations = 852 1703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.621 | 20.621 | 20.621 | 0.0 | 97.13 Neigh | 0.13003 | 0.13003 | 0.13003 | 0.0 | 0.61 Comm | 0.11315 | 0.11315 | 0.11315 | 0.0 | 0.53 Output | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.00 Modify | 0.0019777 | 0.0019777 | 0.0019777 | 0.0 | 0.01 Other | | 0.3631 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134343 ave 134343 max 134343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134343 Ave neighs/atom = 1158.13 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 : 123450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123450 -19.632805 -19.632805 -12.089575 1.6627847 -0.060076239 -37.871432 -19.632805 0 123500 -19.633752 -19.633752 1.0833203 0.81634358 -0.98936879 3.422986 -19.633752 0 123600 -19.633789 -19.633789 0.1853437 0.010257025 0.91216093 -0.36638686 -19.633789 0 123700 -19.633798 -19.633798 -0.11113988 0.15052869 -0.0027274191 -0.48122092 -19.633798 0 123800 -19.633801 -19.633801 -0.060029474 -0.15043434 -0.13693724 0.10728315 -19.633801 0 123900 -19.633802 -19.633802 -0.0588546 -0.091613627 -0.028373181 -0.056576992 -19.633802 0 124000 -19.633802 -19.633802 -0.0085473288 -0.0014798993 -0.011823382 -0.012338705 -19.633802 0 124100 -19.633802 -19.633802 0.00051635344 -0.00403874 0.016986939 -0.011399139 -19.633802 0 124200 -19.633802 -19.633802 -0.00076126812 0.0027880144 0.0025201847 -0.0075920035 -19.633802 0 124300 -19.633802 -19.633802 3.8061966e-05 -0.00010008449 -0.00013516565 0.00034943604 -19.633802 0 124400 -19.633802 -19.633802 1.2828509e-06 7.3213902e-06 2.1619602e-06 -5.6347978e-06 -19.633802 0 124500 -19.633802 -19.633802 -8.3383533e-07 -3.2838802e-06 -6.1456799e-08 8.4383104e-07 -19.633802 0 124507 -19.633802 -19.633802 -1.2282277e-09 6.7648354e-09 -1.9026581e-08 8.577062e-09 -19.633802 0 Loop time of 26.3705 on 1 procs for 1057 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6328049315 -19.6338019295 -19.6338019295 Force two-norm initial, final = 0.162001 1.85158e-09 Force max component initial, final = 0.15942 4.54408e-10 Final line search alpha, max atom move = 0.5 2.27204e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.537 | 25.537 | 25.537 | 0.0 | 96.84 Neigh | 0.23071 | 0.23071 | 0.23071 | 0.0 | 0.87 Comm | 0.18677 | 0.18677 | 0.18677 | 0.0 | 0.71 Output | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.00 Modify | 0.0023606 | 0.0023606 | 0.0023606 | 0.0 | 0.01 Other | | 0.4133 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134376 ave 134376 max 134376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134376 Ave neighs/atom = 1158.41 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124507 -19.644664 -19.644664 -13.817701 1.1253989 0.092469269 -42.670971 -19.644664 0 124600 -19.645941 -19.645941 -0.14320449 1.0410794 -1.1349127 -0.33578022 -19.645941 0 124700 -19.645956 -19.645956 -0.10316931 -0.18472078 0.081384415 -0.20617157 -19.645956 0 124800 -19.645956 -19.645956 -0.0077367208 0.0064156516 -0.0081014623 -0.021524352 -19.645956 0 124900 -19.645956 -19.645956 -0.0036992155 -0.0020474411 -0.0048291692 -0.0042210363 -19.645956 0 125000 -19.645956 -19.645956 0.00096673037 -0.006314306 0.0066077204 0.0026067767 -19.645956 0 125034 -19.645956 -19.645956 -0.00062557891 -0.00073144482 -0.0005995084 -0.00054578351 -19.645956 0 Loop time of 12.8303 on 1 procs for 527 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6446642575 -19.6459560315 -19.6459560315 Force two-norm initial, final = 0.18239 5.10118e-06 Force max component initial, final = 0.179537 3.07562e-06 Final line search alpha, max atom move = 1 3.07562e-06 Iterations, force evaluations = 527 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.346 | 12.346 | 12.346 | 0.0 | 96.22 Neigh | 0.16773 | 0.16773 | 0.16773 | 0.0 | 1.31 Comm | 0.097479 | 0.097479 | 0.097479 | 0.0 | 0.76 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.01 Other | | 0.2179 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134444 ave 134444 max 134444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134444 Ave neighs/atom = 1159 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 : 125034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125034 -19.658207 -19.658207 -15.385544 0.27601532 0.37944349 -46.812089 -19.658207 0 125100 -19.659752 -19.659752 -0.37391967 5.1815156 0.077842421 -6.381117 -19.659752 0 125200 -19.659796 -19.659796 -0.021137459 0.16773904 -0.025618458 -0.20553296 -19.659796 0 125300 -19.659797 -19.659797 -0.041891323 -0.048414596 -0.057728814 -0.019530559 -19.659797 0 125400 -19.659797 -19.659797 -0.021690667 -0.017138624 -0.025128484 -0.022804893 -19.659797 0 125500 -19.659797 -19.659797 -0.025160958 -0.020070904 -0.031969924 -0.023442044 -19.659797 0 125600 -19.659797 -19.659797 -0.001249458 0.0016275185 -0.0072925589 0.0019166663 -19.659797 0 125700 -19.659797 -19.659797 0.00087054662 3.1369651e-05 0.0026799448 -9.9674605e-05 -19.659797 0 125770 -19.659797 -19.659797 0.00020336973 0.00026600242 0.0004454058 -0.00010129904 -19.659797 0 Loop time of 20.8244 on 1 procs for 736 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6582073289 -19.6597971784 -19.6597971784 Force two-norm initial, final = 0.200002 3.03635e-06 Force max component initial, final = 0.196853 1.87202e-06 Final line search alpha, max atom move = 1 1.87202e-06 Iterations, force evaluations = 736 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.137 | 20.137 | 20.137 | 0.0 | 96.70 Neigh | 0.28344 | 0.28344 | 0.28344 | 0.0 | 1.36 Comm | 0.133 | 0.133 | 0.133 | 0.0 | 0.64 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.0016601 | 0.0016601 | 0.0016601 | 0.0 | 0.01 Other | | 0.269 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134605 ave 134605 max 134605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134605 Ave neighs/atom = 1160.39 Neighbor list builds = 76 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 : 125770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125770 -19.673238 -19.673238 -16.617677 -0.98157485 0.89615292 -49.767609 -19.673238 0 125800 -19.67491 -19.67491 0.60305357 0.10802282 0.3939059 1.307232 -19.67491 0 125900 -19.675076 -19.675076 -0.55697176 0.24572306 -0.47895234 -1.437686 -19.675076 0 126000 -19.675079 -19.675079 0.023870869 0.12977078 0.038529524 -0.096687692 -19.675079 0 126100 -19.67508 -19.67508 0.15518668 0.16216549 0.15360376 0.14979078 -19.67508 0 126200 -19.67508 -19.67508 0.013166876 0.010180492 0.011817414 0.017502722 -19.67508 0 126300 -19.67508 -19.67508 0.0055792406 0.010656023 -0.0079314566 0.014013156 -19.67508 0 126400 -19.67508 -19.67508 0.0056317429 0.0086179755 0.0039625824 0.0043146709 -19.67508 0 126500 -19.67508 -19.67508 3.1720458e-05 0.0074336037 -0.0044432486 -0.0028951937 -19.67508 0 126600 -19.67508 -19.67508 0.00067443939 0.0012960783 -0.00023185262 0.00095909251 -19.67508 0 126700 -19.67508 -19.67508 4.7034673e-06 2.0979642e-06 1.0445074e-05 1.5673641e-06 -19.67508 0 126800 -19.67508 -19.67508 1.5381887e-06 1.7304949e-06 7.251663e-07 2.1589049e-06 -19.67508 0 126900 -19.67508 -19.67508 4.3625576e-07 -5.8736786e-07 1.4001504e-07 1.7561201e-06 -19.67508 0 127000 -19.67508 -19.67508 3.5890134e-09 5.0117879e-09 3.304798e-09 2.4504545e-09 -19.67508 0 127032 -19.67508 -19.67508 -3.8650161e-09 8.0256191e-09 -1.5695558e-10 -1.9463712e-08 -19.67508 0 Loop time of 31.1504 on 1 procs for 1262 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6732379644 -19.6750799045 -19.6750799045 Force two-norm initial, final = 0.212673 8.91052e-11 Force max component initial, final = 0.209158 8.18043e-11 Final line search alpha, max atom move = 1 8.18043e-11 Iterations, force evaluations = 1262 2517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.273 | 30.273 | 30.273 | 0.0 | 97.18 Neigh | 0.13721 | 0.13721 | 0.13721 | 0.0 | 0.44 Comm | 0.21662 | 0.21662 | 0.21662 | 0.0 | 0.70 Output | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.00 Modify | 0.0029149 | 0.0029149 | 0.0029149 | 0.0 | 0.01 Other | | 0.5199 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134776 ave 134776 max 134776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134776 Ave neighs/atom = 1161.86 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 : 127032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127032 -19.689274 -19.689274 -17.324474 -2.763975 1.7110221 -50.920468 -19.689274 0 127100 -19.691108 -19.691108 2.3429576 3.0865599 -0.56491802 4.5072309 -19.691108 0 127200 -19.691208 -19.691208 0.61432148 -0.5085948 1.9317041 0.41985516 -19.691208 0 127300 -19.691242 -19.691242 0.23822344 0.32383041 -0.0058190784 0.39665898 -19.691242 0 127400 -19.691243 -19.691243 -0.01141955 0.021807676 0.043471399 -0.099537724 -19.691243 0 127500 -19.691243 -19.691243 -0.0014252349 -0.026628619 -0.042434272 0.064787186 -19.691243 0 127600 -19.691243 -19.691243 0.054631128 0.069086955 0.03879432 0.056012109 -19.691243 0 127700 -19.691243 -19.691243 -0.0170978 -0.017217028 -0.021989028 -0.012087344 -19.691243 0 127800 -19.691243 -19.691243 0.037513581 0.057045597 0.050490221 0.0050049251 -19.691243 0 127900 -19.691243 -19.691243 0.00029979867 -0.001148393 -0.00035950165 0.0024072907 -19.691243 0 128000 -19.691243 -19.691243 1.3194252e-05 2.8319258e-06 1.1424781e-05 2.532605e-05 -19.691243 0 128100 -19.691243 -19.691243 6.0528197e-06 7.4395683e-06 6.6141134e-06 4.1047775e-06 -19.691243 0 128200 -19.691243 -19.691243 -2.1786117e-06 1.5183536e-06 -9.029377e-06 9.7518845e-07 -19.691243 0 128300 -19.691243 -19.691243 -1.2216789e-06 -5.2456231e-07 -1.5735903e-06 -1.5668839e-06 -19.691243 0 128400 -19.691243 -19.691243 2.9108426e-08 -1.03195e-08 9.8875991e-08 -1.2312119e-09 -19.691243 0 128446 -19.691243 -19.691243 -1.0124446e-08 -9.776621e-09 -8.9636855e-09 -1.1633031e-08 -19.691243 0 Loop time of 35.7602 on 1 procs for 1414 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 = -19.6892737257 -19.6912432534 -19.6912432534 Force two-norm initial, final = 0.21793 1.36148e-10 Force max component initial, final = 0.21387 4.88636e-11 Final line search alpha, max atom move = 0.5 2.44318e-11 Iterations, force evaluations = 1414 2823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.925 | 33.925 | 33.925 | 0.0 | 94.87 Neigh | 0.5139 | 0.5139 | 0.5139 | 0.0 | 1.44 Comm | 0.35062 | 0.35062 | 0.35062 | 0.0 | 0.98 Output | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.00 Modify | 0.044526 | 0.044526 | 0.044526 | 0.0 | 0.12 Other | | 0.9249 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134857 ave 134857 max 134857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134857 Ave neighs/atom = 1162.56 Neighbor list builds = 178 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128446 -19.705395 -19.705395 -17.050987 -5.0125318 3.01019 -49.15062 -19.705395 0 128500 -19.707197 -19.707197 -3.4705413 -1.850334 -3.6760931 -4.8851967 -19.707197 0 128600 -19.707264 -19.707264 0.67407109 0.60229524 1.0794887 0.34042937 -19.707264 0 128700 -19.707264 -19.707264 0.048193609 0.0069423947 0.065879955 0.071758476 -19.707264 0 128800 -19.707264 -19.707264 -0.033268327 -0.026248232 -0.036291797 -0.037264953 -19.707264 0 128900 -19.707265 -19.707265 -0.012941953 -0.013831211 -0.012980663 -0.012013986 -19.707265 0 129000 -19.707265 -19.707265 -0.00097902149 -0.0023945768 -9.459664e-05 -0.00044789106 -19.707265 0 129100 -19.707265 -19.707265 -4.1196856e-05 -0.0016323071 0.00071380027 0.00079491622 -19.707265 0 129196 -19.707265 -19.707265 -5.8458769e-07 -4.5132093e-06 3.9075254e-06 -1.1480792e-06 -19.707265 0 Loop time of 17.9435 on 1 procs for 750 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 = -19.705394925 -19.7072645691 -19.7072645691 Force two-norm initial, final = 0.211368 3.70969e-07 Force max component initial, final = 0.206308 8.66073e-08 Final line search alpha, max atom move = 0.5 4.33036e-08 Iterations, force evaluations = 750 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.383 | 17.383 | 17.383 | 0.0 | 96.88 Neigh | 0.19152 | 0.19152 | 0.19152 | 0.0 | 1.07 Comm | 0.11831 | 0.11831 | 0.11831 | 0.0 | 0.66 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0014286 | 0.0014286 | 0.0014286 | 0.0 | 0.01 Other | | 0.2488 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134994 ave 134994 max 134994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134994 Ave neighs/atom = 1163.74 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129196 -19.72014 -19.72014 -15.379911 -7.6321346 4.8850151 -43.392612 -19.72014 0 129200 -19.720586 -19.720586 -18.442116 24.771031 -10.884704 -69.212676 -19.720586 0 129300 -19.721591 -19.721591 0.086451145 2.5613475 1.2357652 -3.5377593 -19.721591 0 129400 -19.72162 -19.72162 -0.31046545 -0.22419109 -0.45851658 -0.24868868 -19.72162 0 129500 -19.721621 -19.721621 -0.12105739 -0.48926888 0.016199005 0.10989772 -19.721621 0 129600 -19.721622 -19.721622 -0.035512037 -0.079113234 0.0088589141 -0.036281791 -19.721622 0 129700 -19.721622 -19.721622 0.007456497 0.0045456963 0.020003651 -0.0021798559 -19.721622 0 129800 -19.721622 -19.721622 -0.00035453212 0.0023594018 -0.0025412441 -0.00088175404 -19.721622 0 129900 -19.721622 -19.721622 -1.982447e-05 0.0002691959 3.7311076e-05 -0.00036598038 -19.721622 0 129906 -19.721622 -19.721622 1.0390295e-07 -4.9587713e-07 -5.0316581e-07 1.3107518e-06 -19.721622 0 Loop time of 16.6916 on 1 procs for 710 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7201401867 -19.7216217283 -19.7216217283 Force two-norm initial, final = 0.189223 1.24209e-07 Force max component initial, final = 0.182033 3.58385e-08 Final line search alpha, max atom move = 0.5 1.79193e-08 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.135 | 16.135 | 16.135 | 0.0 | 96.67 Neigh | 0.18116 | 0.18116 | 0.18116 | 0.0 | 1.09 Comm | 0.086939 | 0.086939 | 0.086939 | 0.0 | 0.52 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0012605 | 0.0012605 | 0.0012605 | 0.0 | 0.01 Other | | 0.2865 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135007 ave 135007 max 135007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135007 Ave neighs/atom = 1163.85 Neighbor list builds = 76 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129906 -19.731661 -19.731661 -11.880934 -10.025998 7.2762343 -32.893038 -19.731661 0 130000 -19.732535 -19.732535 -0.12955929 0.00058062178 0.4142167 -0.80347518 -19.732535 0 130100 -19.732545 -19.732545 0.026051888 0.0024443329 0.051914977 0.023796355 -19.732545 0 130200 -19.732546 -19.732546 0.039810237 0.04077725 0.045439348 0.033214113 -19.732546 0 130300 -19.732546 -19.732546 -0.0027607467 0.010763758 -0.011768453 -0.0072775452 -19.732546 0 130400 -19.732546 -19.732546 -0.020703403 -0.013513022 -0.032853526 -0.015743662 -19.732546 0 130500 -19.732546 -19.732546 0.035453735 0.0084856187 0.081770412 0.016105176 -19.732546 0 130600 -19.732546 -19.732546 -0.0022570133 0.01585976 -0.0065153915 -0.016115408 -19.732546 0 130700 -19.732546 -19.732546 0.01080873 0.016445068 0.012719587 0.0032615347 -19.732546 0 130800 -19.732546 -19.732546 0.00011898596 -0.00061307848 -0.0023970478 0.0033670842 -19.732546 0 130900 -19.732546 -19.732546 -0.00025122226 -0.00013638037 -0.00015988984 -0.00045739656 -19.732546 0 130977 -19.732546 -19.732546 -8.3888922e-06 7.9916261e-06 0.00015582266 -0.00018898096 -19.732546 0 Loop time of 24.8419 on 1 procs for 1071 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7316614002 -19.732546378 -19.732546378 Force two-norm initial, final = 0.149902 1.03544e-06 Force max component initial, final = 0.137919 7.92469e-07 Final line search alpha, max atom move = 1 7.92469e-07 Iterations, force evaluations = 1071 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.186 | 24.186 | 24.186 | 0.0 | 97.36 Neigh | 0.1262 | 0.1262 | 0.1262 | 0.0 | 0.51 Comm | 0.15248 | 0.15248 | 0.15248 | 0.0 | 0.61 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.001879 | 0.001879 | 0.001879 | 0.0 | 0.01 Other | | 0.3751 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135099 ave 135099 max 135099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135099 Ave neighs/atom = 1164.65 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 : 130977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130977 -19.738342 -19.738342 -6.8290968 -11.79367 9.8841227 -18.577743 -19.738342 0 131000 -19.738605 -19.738605 -2.9364747 -9.0721708 -2.7237286 2.9864753 -19.738605 0 131100 -19.738673 -19.738673 -0.040661634 -0.099154317 -0.0041988639 -0.018631719 -19.738673 0 131200 -19.738677 -19.738677 -0.029116893 -0.047274383 0.0082967061 -0.048373003 -19.738677 0 131300 -19.738677 -19.738677 -0.046475513 -0.049120622 -0.036240509 -0.054065409 -19.738677 0 131400 -19.738677 -19.738677 -0.0078931212 -0.020749378 0.0073771665 -0.010307152 -19.738677 0 131500 -19.738677 -19.738677 -0.0049192701 -0.0061559787 -0.010805113 0.0022032811 -19.738677 0 131600 -19.738677 -19.738677 -0.001106564 -0.0036723481 0.0012478452 -0.00089518921 -19.738677 0 131700 -19.738677 -19.738677 0.00085722584 0.00093791898 0.000866702 0.00076705655 -19.738677 0 131800 -19.738677 -19.738677 2.2883959e-05 0.00048031778 0.00071491895 -0.0011265849 -19.738677 0 131900 -19.738677 -19.738677 -5.7949349e-07 1.8566875e-05 1.1793775e-05 -3.209913e-05 -19.738677 0 132000 -19.738677 -19.738677 1.781106e-06 3.5602903e-06 4.1241089e-06 -2.3410812e-06 -19.738677 0 132039 -19.738677 -19.738677 -5.7751932e-08 -2.6275913e-07 -6.6309856e-08 1.5581319e-07 -19.738677 0 Loop time of 25.184 on 1 procs for 1062 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 = -19.7383421115 -19.7386772607 -19.7386772607 Force two-norm initial, final = 0.102523 5.70359e-09 Force max component initial, final = 0.0778674 1.55471e-09 Final line search alpha, max atom move = 0.5 7.77355e-10 Iterations, force evaluations = 1062 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.54 | 24.54 | 24.54 | 0.0 | 97.44 Neigh | 0.1382 | 0.1382 | 0.1382 | 0.0 | 0.55 Comm | 0.11917 | 0.11917 | 0.11917 | 0.0 | 0.47 Output | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.00 Modify | 0.0017982 | 0.0017982 | 0.0017982 | 0.0 | 0.01 Other | | 0.3847 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135198 ave 135198 max 135198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135198 Ave neighs/atom = 1165.5 Neighbor list builds = 47 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132039 -19.739663 -19.739663 -1.1785151 -12.452405 11.992495 -3.0756354 -19.739663 0 132100 -19.739736 -19.739736 -0.04371809 -0.2568905 0.15521833 -0.029482095 -19.739736 0 132200 -19.739738 -19.739738 0.019431688 0.020241485 0.052483102 -0.014429523 -19.739738 0 132300 -19.739738 -19.739738 0.0081108102 -0.0011735197 -0.00019681233 0.025702763 -19.739738 0 132400 -19.739738 -19.739738 -0.14949971 -0.14664866 -0.11786075 -0.18398971 -19.739738 0 132500 -19.739738 -19.739738 0.0030326013 0.0044178737 -0.0045373671 0.0092172974 -19.739738 0 132600 -19.739738 -19.739738 0.011916445 0.0079087252 0.014954984 0.012885624 -19.739738 0 132700 -19.739738 -19.739738 0.003243834 0.0035995622 0.0038639469 0.0022679929 -19.739738 0 132800 -19.739738 -19.739738 -0.00011656551 -0.00017922024 -0.00019325949 2.2783191e-05 -19.739738 0 132900 -19.739738 -19.739738 8.6678647e-07 6.9538815e-06 4.6527053e-06 -9.0062274e-06 -19.739738 0 133000 -19.739738 -19.739738 3.5993839e-07 -2.8854604e-07 -1.605458e-07 1.528907e-06 -19.739738 0 133100 -19.739738 -19.739738 -3.6217842e-07 -3.3803838e-07 -3.6865101e-07 -3.7984588e-07 -19.739738 0 133102 -19.739738 -19.739738 1.0763334e-09 8.1904032e-10 9.1192119e-10 1.4980386e-09 -19.739738 0 Loop time of 24.9643 on 1 procs for 1063 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7396627791 -19.7397380389 -19.7397380389 Force two-norm initial, final = 0.0739807 1.52809e-10 Force max component initial, final = 0.0521832 3.39842e-11 Final line search alpha, max atom move = 0.5 1.69921e-11 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.383 | 24.383 | 24.383 | 0.0 | 97.67 Neigh | 0.028384 | 0.028384 | 0.028384 | 0.0 | 0.11 Comm | 0.15044 | 0.15044 | 0.15044 | 0.0 | 0.60 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.0017786 | 0.0017786 | 0.0017786 | 0.0 | 0.01 Other | | 0.4 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135223 ave 135223 max 135223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135223 Ave neighs/atom = 1165.72 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 : 133102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133102 -19.735825 -19.735825 4.5677991 0.83976609 0.56663338 12.296998 -19.735825 0 133200 -19.735932 -19.735932 0.090359652 0.12409708 0.11265624 0.034325637 -19.735932 0 133300 -19.735933 -19.735933 0.0047819822 0.045240243 -0.022773044 -0.008121253 -19.735933 0 133400 -19.735933 -19.735933 -0.0050700157 0.0027364512 -0.00089893169 -0.017047567 -19.735933 0 133500 -19.735933 -19.735933 -0.0002847548 -0.00032706105 -0.00043837746 -8.8825884e-05 -19.735933 0 133600 -19.735933 -19.735933 -0.00013979079 -0.00010629063 -0.00015237853 -0.0001607032 -19.735933 0 133700 -19.735933 -19.735933 -7.0591365e-06 1.389058e-05 -6.9914621e-07 -3.4368843e-05 -19.735933 0 133800 -19.735933 -19.735933 1.3871882e-08 1.5661921e-07 2.4926712e-07 -3.6427068e-07 -19.735933 0 133808 -19.735933 -19.735933 -4.160904e-09 -5.0680068e-09 -2.8337526e-09 -4.5809526e-09 -19.735933 0 Loop time of 15.6015 on 1 procs for 706 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 = -19.7358247416 -19.7359333026 -19.7359333026 Force two-norm initial, final = 0.052733 8.57012e-10 Force max component initial, final = 0.0515302 1.73093e-10 Final line search alpha, max atom move = 0.5 8.65463e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.255 | 15.255 | 15.255 | 0.0 | 97.78 Neigh | 0.044503 | 0.044503 | 0.044503 | 0.0 | 0.29 Comm | 0.076178 | 0.076178 | 0.076178 | 0.0 | 0.49 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0011797 | 0.0011797 | 0.0011797 | 0.0 | 0.01 Other | | 0.2247 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135168 ave 135168 max 135168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135168 Ave neighs/atom = 1165.24 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 : 133808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133808 -19.731906 -19.731906 4.690801 -11.241146 12.385214 12.928335 -19.731906 0 133900 -19.732053 -19.732053 -0.065509886 0.50174626 -0.5076696 -0.19060631 -19.732053 0 134000 -19.732054 -19.732054 0.09611252 0.077278865 0.10697359 0.1040851 -19.732054 0 134100 -19.732054 -19.732054 0.065720427 0.075285646 0.049060447 0.072815189 -19.732054 0 134200 -19.732055 -19.732055 -0.0055343904 -0.0051561309 -0.0048941456 -0.0065528946 -19.732055 0 134300 -19.732055 -19.732055 0.0011874275 0.0007506412 0.00041531192 0.0023963294 -19.732055 0 134310 -19.732055 -19.732055 4.8284135e-05 -0.00013402267 8.8946879e-06 0.00026998039 -19.732055 0 Loop time of 11.3417 on 1 procs for 502 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7319059838 -19.7320545227 -19.7320545227 Force two-norm initial, final = 0.089375 1.57224e-06 Force max component initial, final = 0.0541823 1.13144e-06 Final line search alpha, max atom move = 1 1.13144e-06 Iterations, force evaluations = 502 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.08 | 11.08 | 11.08 | 0.0 | 97.69 Neigh | 0.041211 | 0.041211 | 0.041211 | 0.0 | 0.36 Comm | 0.055081 | 0.055081 | 0.055081 | 0.0 | 0.49 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.01 Other | | 0.1645 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135068 ave 135068 max 135068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135068 Ave neighs/atom = 1164.38 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 : 134310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134310 -19.725593 -19.725593 7.5948227 -9.9935042 12.105934 20.672039 -19.725593 0 134400 -19.725889 -19.725889 0.407443 1.9631158 0.066822613 -0.80760937 -19.725889 0 134500 -19.725892 -19.725892 -0.094994712 -0.056659344 -0.14083227 -0.087492526 -19.725892 0 134600 -19.725892 -19.725892 -0.031340493 -0.050414726 0.026445768 -0.070052522 -19.725892 0 134700 -19.725892 -19.725892 0.068241613 0.031819536 0.065030143 0.10787516 -19.725892 0 134800 -19.725892 -19.725892 0.0036116441 -0.0039885739 0.008985805 0.0058377011 -19.725892 0 134900 -19.725892 -19.725892 0.001055758 0.001870928 0.00030788658 0.00098845939 -19.725892 0 135000 -19.725892 -19.725892 4.471151e-05 -0.00011942026 0.00021583453 3.7720259e-05 -19.725892 0 135026 -19.725892 -19.725892 -1.1744229e-06 -1.5044408e-05 1.409703e-05 -2.5758903e-06 -19.725892 0 Loop time of 18.4716 on 1 procs for 716 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 = -19.7255927726 -19.7258920315 -19.7258920315 Force two-norm initial, final = 0.110152 1.33152e-07 Force max component initial, final = 0.0866467 6.30849e-08 Final line search alpha, max atom move = 0.5 3.15424e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.044 | 18.044 | 18.044 | 0.0 | 97.68 Neigh | 0.081044 | 0.081044 | 0.081044 | 0.0 | 0.44 Comm | 0.085244 | 0.085244 | 0.085244 | 0.0 | 0.46 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.0012765 | 0.0012765 | 0.0012765 | 0.0 | 0.01 Other | | 0.2601 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135009 ave 135009 max 135009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135009 Ave neighs/atom = 1163.87 Neighbor list builds = 37 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 135026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135026 -19.718583 -19.718583 8.6743291 -8.4079501 10.89424 23.536697 -19.718583 0 135100 -19.718947 -19.718947 0.24378856 0.27552251 -0.12102723 0.57687039 -19.718947 0 135200 -19.718951 -19.718951 -0.1012118 0.38511171 -0.40198473 -0.28676238 -19.718951 0 135300 -19.718952 -19.718952 -0.014203311 -0.16093462 0.046465353 0.071859331 -19.718952 0 135400 -19.718952 -19.718952 -0.039395503 -0.10038751 0.00063791869 -0.018436917 -19.718952 0 135500 -19.718952 -19.718952 0.00011180723 0.0003968336 0.0047719676 -0.0048333795 -19.718952 0 135600 -19.718952 -19.718952 -0.00064103059 -0.0048786916 0.00071895534 0.0022366445 -19.718952 0 135700 -19.718952 -19.718952 0.0026308329 -0.0037178719 0.0034175752 0.0081927953 -19.718952 0 135800 -19.718952 -19.718952 -0.004677418 -0.0057972203 -0.0094537082 0.0012186744 -19.718952 0 135900 -19.718952 -19.718952 6.1600998e-05 1.2777001e-05 5.9748976e-05 0.00011227702 -19.718952 0 136000 -19.718952 -19.718952 7.4101835e-05 0.00011047314 7.3054197e-05 3.8778167e-05 -19.718952 0 136083 -19.718952 -19.718952 -2.9393895e-09 1.8531559e-09 -1.1337709e-08 6.6638418e-10 -19.718952 0 Loop time of 25.0764 on 1 procs for 1057 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7185831141 -19.7189519031 -19.7189519031 Force two-norm initial, final = 0.11592 6.68551e-09 Force max component initial, final = 0.0986738 1.45179e-09 Final line search alpha, max atom move = 0.5 7.25897e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.551 | 24.551 | 24.551 | 0.0 | 97.91 Neigh | 0.060943 | 0.060943 | 0.060943 | 0.0 | 0.24 Comm | 0.11513 | 0.11513 | 0.11513 | 0.0 | 0.46 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.0017931 | 0.0017931 | 0.0017931 | 0.0 | 0.01 Other | | 0.347 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135005 ave 135005 max 135005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135005 Ave neighs/atom = 1163.84 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 : 136083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136083 -19.711998 -19.711998 8.3363915 -6.6981984 9.1201153 22.587258 -19.711998 0 136100 -19.712268 -19.712268 -0.69241114 -0.65079718 0.080198336 -1.5066346 -19.712268 0 136200 -19.712332 -19.712332 -0.00097900357 -0.05171609 0.042681784 0.006097296 -19.712332 0 136300 -19.712334 -19.712334 -0.0092195878 0.12775973 -0.16234184 0.0069233459 -19.712334 0 136400 -19.712334 -19.712334 -0.0021897748 0.046046042 -0.010950592 -0.041664775 -19.712334 0 136500 -19.712335 -19.712335 0.0059526185 -0.029662495 0.049372346 -0.0018519954 -19.712335 0 136600 -19.712335 -19.712335 0.0016680389 0.0012378151 0.0038447984 -7.8496855e-05 -19.712335 0 136700 -19.712335 -19.712335 2.3687385e-05 0.0002640623 -1.2593557e-05 -0.00018040659 -19.712335 0 136789 -19.712335 -19.712335 -1.3107564e-07 2.8412906e-07 -1.8085031e-07 -4.9650566e-07 -19.712335 0 Loop time of 17.2217 on 1 procs for 706 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 = -19.7119984175 -19.7123345939 -19.7123345939 Force two-norm initial, final = 0.107529 1.28619e-07 Force max component initial, final = 0.0947156 2.81298e-08 Final line search alpha, max atom move = 0.5 1.40649e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.783 | 16.783 | 16.783 | 0.0 | 97.45 Neigh | 0.10825 | 0.10825 | 0.10825 | 0.0 | 0.63 Comm | 0.079469 | 0.079469 | 0.079469 | 0.0 | 0.46 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 0.01 Other | | 0.2499 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134973 ave 134973 max 134973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134973 Ave neighs/atom = 1163.56 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 : 136789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136789 -19.706487 -19.706487 7.077934 -5.075579 7.1186014 19.19078 -19.706487 0 136800 -19.706661 -19.706661 -3.1248061 -9.1881177 -2.3679005 2.1815998 -19.706661 0 136900 -19.706719 -19.706719 0.18814265 0.44752074 0.40410942 -0.28720221 -19.706719 0 137000 -19.706724 -19.706724 0.35929137 0.50072116 0.32281689 0.25433607 -19.706724 0 137100 -19.706726 -19.706726 -0.10184668 0.072532153 -0.066315891 -0.31175631 -19.706726 0 137200 -19.706731 -19.706731 -0.10164939 -0.03291834 0.049750347 -0.32178018 -19.706731 0 137300 -19.706731 -19.706731 -0.069037986 -0.062152907 -0.064114666 -0.080846383 -19.706731 0 137400 -19.706731 -19.706731 -0.017044249 -0.019450647 -0.025476661 -0.0062054402 -19.706731 0 137500 -19.706731 -19.706731 0.049847641 0.027073236 0.045904079 0.07656561 -19.706731 0 137600 -19.706731 -19.706731 0.0011650815 0.00098603549 0.0010451498 0.0014640591 -19.706731 0 137648 -19.706731 -19.706731 -0.00011834469 -2.167215e-05 -0.00013973939 -0.00019362254 -19.706731 0 Loop time of 20.8027 on 1 procs for 859 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7064869676 -19.706731127 -19.706731127 Force two-norm initial, final = 0.0898252 1.34765e-06 Force max component initial, final = 0.0804915 8.1208e-07 Final line search alpha, max atom move = 1 8.1208e-07 Iterations, force evaluations = 859 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.288 | 20.288 | 20.288 | 0.0 | 97.52 Neigh | 0.048679 | 0.048679 | 0.048679 | 0.0 | 0.23 Comm | 0.14788 | 0.14788 | 0.14788 | 0.0 | 0.71 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.00 Modify | 0.0015054 | 0.0015054 | 0.0015054 | 0.0 | 0.01 Other | | 0.3167 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134860 ave 134860 max 134860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134860 Ave neighs/atom = 1162.59 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 : 137648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137648 -19.702393 -19.702393 5.2752331 -3.5542835 5.0294995 14.350483 -19.702393 0 137700 -19.702525 -19.702525 -1.33688 -2.3652218 -1.5044305 -0.14098778 -19.702525 0 137800 -19.702533 -19.702533 0.4005921 0.39270317 0.38482944 0.42424371 -19.702533 0 137900 -19.702534 -19.702534 0.065185904 0.022972565 0.036282614 0.13630253 -19.702534 0 138000 -19.702534 -19.702534 -0.0010071995 -0.00041147476 -0.00029926179 -0.0023108618 -19.702534 0 138100 -19.702534 -19.702534 0.019056561 -0.012014656 0.0084948137 0.060689526 -19.702534 0 138200 -19.702534 -19.702534 0.00017251279 0.0016505765 0.0014058257 -0.0025388638 -19.702534 0 138300 -19.702534 -19.702534 0.00016599921 0.0002584332 0.00024533929 -5.7748544e-06 -19.702534 0 138358 -19.702534 -19.702534 4.7662198e-08 -8.2646957e-08 -4.8010467e-07 7.0573822e-07 -19.702534 0 Loop time of 17.5376 on 1 procs for 710 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7023933355 -19.7025339932 -19.7025339932 Force two-norm initial, final = 0.0665669 1.4302e-07 Force max component initial, final = 0.0602019 3.17614e-08 Final line search alpha, max atom move = 0.5 1.58807e-08 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.069 | 17.069 | 17.069 | 0.0 | 97.33 Neigh | 0.10881 | 0.10881 | 0.10881 | 0.0 | 0.62 Comm | 0.11875 | 0.11875 | 0.11875 | 0.0 | 0.68 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.0012653 | 0.0012653 | 0.0012653 | 0.0 | 0.01 Other | | 0.2399 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134799 ave 134799 max 134799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134799 Ave neighs/atom = 1162.06 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138358 -19.69989 -19.69989 3.2614157 -2.0560236 3.0007337 8.839537 -19.69989 0 138400 -19.699945 -19.699945 -0.66213957 -0.5400129 -0.63553615 -0.81086966 -19.699945 0 138500 -19.699948 -19.699948 0.18462955 0.23582957 0.11933698 0.19872209 -19.699948 0 138600 -19.699948 -19.699948 0.0015110079 0.020117622 -0.013180761 -0.0024038373 -19.699948 0 138700 -19.699948 -19.699948 -0.0018612321 -0.0038692516 -0.0044086884 0.0026942436 -19.699948 0 138800 -19.699948 -19.699948 -0.00028300509 8.3303965e-05 -0.0014613838 0.00052906453 -19.699948 0 138826 -19.699948 -19.699948 0.00075080454 0.00083875267 -7.0428986e-05 0.0014840899 -19.699948 0 Loop time of 12.1815 on 1 procs for 468 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6998902627 -19.6999483878 -19.6999483878 Force two-norm initial, final = 0.0408073 7.46137e-06 Force max component initial, final = 0.0370885 6.2268e-06 Final line search alpha, max atom move = 1 6.2268e-06 Iterations, force evaluations = 468 933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.85 | 11.85 | 11.85 | 0.0 | 97.28 Neigh | 0.059178 | 0.059178 | 0.059178 | 0.0 | 0.49 Comm | 0.065994 | 0.065994 | 0.065994 | 0.0 | 0.54 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.00 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.01 Other | | 0.2054 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134791 ave 134791 max 134791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134791 Ave neighs/atom = 1161.99 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 : 138826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138826 -19.699055 -19.699055 1.1440239 -0.64000448 1.0251426 3.0469336 -19.699055 0 138900 -19.699068 -19.699068 -0.17853794 -0.31984108 -0.16883641 -0.046936317 -19.699068 0 139000 -19.699069 -19.699069 0.0043214389 0.011288219 0.0163469 -0.014670803 -19.699069 0 139100 -19.699069 -19.699069 0.0037583988 0.012621553 -0.010953886 0.0096075287 -19.699069 0 139200 -19.699069 -19.699069 0.00050649361 0.0012480787 0.00073558258 -0.00046418048 -19.699069 0 139300 -19.699069 -19.699069 -6.6014917e-05 -0.00022612063 -0.00025151263 0.00027958851 -19.699069 0 139400 -19.699069 -19.699069 -0.00016335659 -0.0001306472 -9.2107404e-05 -0.00026731517 -19.699069 0 139500 -19.699069 -19.699069 -3.3154339e-06 -9.2135015e-06 -6.0747857e-06 5.3419854e-06 -19.699069 0 139538 -19.699069 -19.699069 3.5462159e-08 -8.1143832e-09 2.047813e-07 -9.0280436e-08 -19.699069 0 Loop time of 18.3271 on 1 procs for 712 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6990554705 -19.6990687405 -19.6990687405 Force two-norm initial, final = 0.0142108 1.47294e-09 Force max component initial, final = 0.0127854 8.59319e-10 Final line search alpha, max atom move = 1 8.59319e-10 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.98 | 17.98 | 17.98 | 0.0 | 98.11 Neigh | 0.013343 | 0.013343 | 0.013343 | 0.0 | 0.07 Comm | 0.086846 | 0.086846 | 0.086846 | 0.0 | 0.47 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.01 Other | | 0.2451 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134788 ave 134788 max 134788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134788 Ave neighs/atom = 1161.97 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 : 139538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139538 -19.69991 -19.69991 -1.0291473 0.64476845 -0.90939782 -2.8228126 -19.69991 0 139600 -19.699922 -19.699922 -0.14371334 -0.072510428 -0.32626783 -0.032361765 -19.699922 0 139700 -19.699922 -19.699922 -0.0075916586 -0.016814417 -0.0093340113 0.0033734527 -19.699922 0 139800 -19.699922 -19.699922 -0.012120031 -0.017550698 -0.018046575 -0.0007628194 -19.699922 0 139900 -19.699922 -19.699922 -0.015041645 0.06029811 -0.038770018 -0.066653029 -19.699922 0 140000 -19.699922 -19.699922 -0.00061797023 -0.0008389622 -0.00086773437 -0.00014721414 -19.699922 0 140100 -19.699922 -19.699922 -0.00097445132 -0.0014707898 -0.0010399673 -0.00041259685 -19.699922 0 140200 -19.699922 -19.699922 -0.00027172538 -3.0862476e-05 -0.00062664417 -0.00015766948 -19.699922 0 140237 -19.699922 -19.699922 -0.00018906514 -0.00028562705 8.5519115e-05 -0.0003670875 -19.699922 0 Loop time of 17.1062 on 1 procs for 699 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6999098916 -19.6999224719 -19.6999224719 Force two-norm initial, final = 0.0131852 1.98954e-06 Force max component initial, final = 0.0118454 1.54041e-06 Final line search alpha, max atom move = 1 1.54041e-06 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.757 | 16.757 | 16.757 | 0.0 | 97.96 Neigh | 0.042097 | 0.042097 | 0.042097 | 0.0 | 0.25 Comm | 0.079613 | 0.079613 | 0.079613 | 0.0 | 0.47 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0012746 | 0.0012746 | 0.0012746 | 0.0 | 0.01 Other | | 0.2256 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134804 ave 134804 max 134804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134804 Ave neighs/atom = 1162.1 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 : 140237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140237 -19.702428 -19.702428 -3.0232006 2.0445201 -2.7738812 -8.3402405 -19.702428 0 140300 -19.702479 -19.702479 -0.15313894 -0.36811336 0.13419043 -0.22549388 -19.702479 0 140400 -19.702481 -19.702481 0.21606387 0.374861 -0.04345681 0.31678744 -19.702481 0 140500 -19.702482 -19.702482 0.074588203 0.037060355 0.21541363 -0.02870938 -19.702482 0 140600 -19.702483 -19.702483 -0.0044824854 -0.0070916623 -0.0031191168 -0.0032366773 -19.702483 0 140700 -19.702483 -19.702483 -0.0042362162 -0.0081992239 -0.0018550629 -0.0026543617 -19.702483 0 140800 -19.702483 -19.702483 -0.0037905188 -0.019773154 -0.001770638 0.010172236 -19.702483 0 140900 -19.702483 -19.702483 0.027459626 0.01877413 0.024025111 0.039579637 -19.702483 0 141000 -19.702483 -19.702483 0.0035602412 0.019089072 -0.015062288 0.0066539398 -19.702483 0 141100 -19.702483 -19.702483 -0.0014023485 -0.0022902097 -0.0041584409 0.0022416051 -19.702483 0 141200 -19.702483 -19.702483 0.0031297188 -0.0018464271 0.0047741558 0.0064614278 -19.702483 0 141300 -19.702483 -19.702483 -0.0010529136 -0.0040304138 -0.00057725113 0.0014489242 -19.702483 0 141400 -19.702483 -19.702483 -1.2447798e-06 -2.6237884e-07 -4.0753041e-06 6.0334341e-07 -19.702483 0 Loop time of 29.1303 on 1 procs for 1163 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.702427828 -19.7024828601 -19.7024828601 Force two-norm initial, final = 0.0385269 1.91236e-08 Force max component initial, final = 0.034997 1.70993e-08 Final line search alpha, max atom move = 1 1.70993e-08 Iterations, force evaluations = 1163 2323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.451 | 28.451 | 28.451 | 0.0 | 97.67 Neigh | 0.039 | 0.039 | 0.039 | 0.0 | 0.13 Comm | 0.14646 | 0.14646 | 0.14646 | 0.0 | 0.50 Output | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.00 Modify | 0.0021608 | 0.0021608 | 0.0021608 | 0.0 | 0.01 Other | | 0.4907 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 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 : 141400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141400 -19.706525 -19.706525 -4.9348642 3.2906892 -4.6346066 -13.460675 -19.706525 0 141500 -19.706654 -19.706654 0.10863958 0.017188759 0.4339833 -0.12525331 -19.706654 0 141600 -19.706656 -19.706656 0.070704735 0.33203715 -0.056173436 -0.063749511 -19.706656 0 141700 -19.706657 -19.706657 0.05752808 0.14367008 -0.032311496 0.061225657 -19.706657 0 141800 -19.706658 -19.706658 -0.0733176 -0.079009623 -0.060543593 -0.080399583 -19.706658 0 141900 -19.706658 -19.706658 0.013856614 0.017064617 0.013279757 0.011225467 -19.706658 0 142000 -19.706658 -19.706658 -0.0059132343 -0.0087574303 -0.0040729193 -0.0049093533 -19.706658 0 142100 -19.706658 -19.706658 0.00055722119 0.00029383026 0.00051630962 0.0008615237 -19.706658 0 142200 -19.706658 -19.706658 0.00072396808 0.0022448086 0.0016001307 -0.0016730351 -19.706658 0 142300 -19.706658 -19.706658 7.2254927e-07 -2.9982128e-06 -3.2806958e-06 8.4465564e-06 -19.706658 0 142400 -19.706658 -19.706658 -2.8147928e-08 3.4483551e-07 2.2723761e-07 -6.565169e-07 -19.706658 0 142457 -19.706658 -19.706658 1.5571098e-09 2.1274271e-08 -1.8402235e-08 1.7992931e-09 -19.706658 0 Loop time of 24.5171 on 1 procs for 1057 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 = -19.7065246832 -19.7066577596 -19.7066577596 Force two-norm initial, final = 0.0622818 8.6576e-10 Force max component initial, final = 0.056478 1.82145e-10 Final line search alpha, max atom move = 0.5 9.10723e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.044 | 24.044 | 24.044 | 0.0 | 98.07 Neigh | 0.044141 | 0.044141 | 0.044141 | 0.0 | 0.18 Comm | 0.11791 | 0.11791 | 0.11791 | 0.0 | 0.48 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.00 Modify | 0.0018864 | 0.0018864 | 0.0018864 | 0.0 | 0.01 Other | | 0.3083 | | | 1.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134863 ave 134863 max 134863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134863 Ave neighs/atom = 1162.61 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 : 142457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142457 -19.712016 -19.712016 -6.5046013 4.6544796 -6.4324683 -17.735815 -19.712016 0 142500 -19.712239 -19.712239 -1.3876902 -1.5717553 -1.7193792 -0.87193623 -19.712239 0 142600 -19.712245 -19.712245 0.14454701 0.16683395 0.17899678 0.087810292 -19.712245 0 142700 -19.712245 -19.712245 -0.038205097 -0.036250823 0.083553866 -0.16191833 -19.712245 0 142800 -19.712245 -19.712245 -0.003356862 0.010278644 -0.01217173 -0.0081775 -19.712245 0 142900 -19.712246 -19.712246 -0.00093056811 -0.0038038987 0.0041216203 -0.0031094259 -19.712246 0 143000 -19.712246 -19.712246 0.00041669368 -0.00048397877 0.0044659892 -0.0027319294 -19.712246 0 143100 -19.712246 -19.712246 0.00053676192 -0.00019348066 0.00081335913 0.00099040727 -19.712246 0 143200 -19.712246 -19.712246 5.8978016e-05 -6.9054511e-05 -1.8580756e-05 0.00026456931 -19.712246 0 143300 -19.712246 -19.712246 -0.00090302961 -0.0010646566 -0.00061169776 -0.0010327344 -19.712246 0 143400 -19.712246 -19.712246 1.0599273e-05 7.2107602e-06 1.1578152e-05 1.3008908e-05 -19.712246 0 143500 -19.712246 -19.712246 -4.1245215e-06 -9.0274089e-06 2.2735495e-05 -2.6081651e-05 -19.712246 0 143514 -19.712246 -19.712246 -2.7342511e-09 -3.9817485e-09 -7.5057494e-09 3.2847446e-09 -19.712246 0 Loop time of 25.1878 on 1 procs for 1057 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 = -19.712015749 -19.7122455328 -19.7122455328 Force two-norm initial, final = 0.0827717 5.01598e-09 Force max component initial, final = 0.0744043 9.12529e-10 Final line search alpha, max atom move = 0.5 4.56264e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.61 | 24.61 | 24.61 | 0.0 | 97.71 Neigh | 0.092469 | 0.092469 | 0.092469 | 0.0 | 0.37 Comm | 0.13089 | 0.13089 | 0.13089 | 0.0 | 0.52 Output | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.00 Modify | 0.0019546 | 0.0019546 | 0.0019546 | 0.0 | 0.01 Other | | 0.3521 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134918 ave 134918 max 134918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134918 Ave neighs/atom = 1163.09 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 : 143514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143514 -19.718544 -19.718544 -7.5739768 6.0759899 -8.1721652 -20.625755 -19.718544 0 143600 -19.718858 -19.718858 -0.13225302 -0.048819963 0.010528118 -0.35846721 -19.718858 0 143700 -19.718859 -19.718859 -0.052663507 0.020528073 -0.12918278 -0.049335816 -19.718859 0 143800 -19.718859 -19.718859 -0.045946449 -0.089325544 0.011106552 -0.059620353 -19.718859 0 143900 -19.718859 -19.718859 -0.0022485399 -0.0013060593 -0.0013151879 -0.0041243724 -19.718859 0 144000 -19.718859 -19.718859 -0.0033486916 0.00053496072 -0.0059546721 -0.0046263634 -19.718859 0 144100 -19.718859 -19.718859 -0.0027079107 -0.0022371253 -0.0032849374 -0.0026016692 -19.718859 0 144200 -19.718859 -19.718859 -0.00036499119 -0.0012409877 0.00017679953 -3.0785376e-05 -19.718859 0 144300 -19.718859 -19.718859 3.7337478e-05 -4.3193545e-05 0.00012670043 2.8505544e-05 -19.718859 0 144400 -19.718859 -19.718859 1.2513706e-05 2.0718938e-05 3.7220256e-06 1.3100155e-05 -19.718859 0 144500 -19.718859 -19.718859 -2.0941356e-06 5.5485329e-06 -6.3115985e-06 -5.5193412e-06 -19.718859 0 144600 -19.718859 -19.718859 -1.9749406e-08 -3.3580287e-08 -3.733147e-08 1.1663537e-08 -19.718859 0 144700 -19.718859 -19.718859 -2.9858366e-09 -5.249518e-09 7.4923138e-10 -4.4572232e-09 -19.718859 0 144704 -19.718859 -19.718859 -2.2200161e-09 -3.9049382e-09 -2.9442913e-09 1.8918124e-10 -19.718859 0 Loop time of 27.8331 on 1 procs for 1190 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7185443799 -19.7188587996 -19.7188587996 Force two-norm initial, final = 0.0979195 2.59182e-11 Force max component initial, final = 0.0865108 1.63729e-11 Final line search alpha, max atom move = 1 1.63729e-11 Iterations, force evaluations = 1190 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.188 | 27.188 | 27.188 | 0.0 | 97.68 Neigh | 0.11478 | 0.11478 | 0.11478 | 0.0 | 0.41 Comm | 0.15159 | 0.15159 | 0.15159 | 0.0 | 0.54 Output | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.00 Modify | 0.0021484 | 0.0021484 | 0.0021484 | 0.0 | 0.01 Other | | 0.3757 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134900 ave 134900 max 134900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134900 Ave neighs/atom = 1162.93 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 : 144704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144704 -19.725469 -19.725469 -7.8699601 7.5803225 -9.7451907 -21.445012 -19.725469 0 144800 -19.725804 -19.725804 -0.19028531 0.036179431 0.22369695 -0.83073231 -19.725804 0 144900 -19.725811 -19.725811 0.43029185 0.47331753 0.33682229 0.48073573 -19.725811 0 145000 -19.725813 -19.725813 -0.12476655 -0.36081152 -0.4963818 0.48289367 -19.725813 0 145100 -19.725815 -19.725815 -0.0054381677 -0.0049046064 -0.0053093166 -0.00610058 -19.725815 0 145200 -19.725815 -19.725815 -0.0013948475 -0.0021642751 -0.0010141052 -0.0010061623 -19.725815 0 145300 -19.725815 -19.725815 -1.6164602e-05 -1.2298599e-05 -2.0728583e-05 -1.5466623e-05 -19.725815 0 145400 -19.725815 -19.725815 -5.8354612e-06 -1.9736741e-06 -6.7056744e-06 -8.8270351e-06 -19.725815 0 145410 -19.725815 -19.725815 7.0787079e-09 -1.20375e-07 3.5952053e-07 -2.1790941e-07 -19.725815 0 Loop time of 14.5822 on 1 procs for 706 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 = -19.7254694754 -19.7258150467 -19.7258150467 Force two-norm initial, final = 0.105227 1.70481e-08 Force max component initial, final = 0.0899265 3.89054e-09 Final line search alpha, max atom move = 0.5 1.94527e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.236 | 14.236 | 14.236 | 0.0 | 97.62 Neigh | 0.070797 | 0.070797 | 0.070797 | 0.0 | 0.49 Comm | 0.084291 | 0.084291 | 0.084291 | 0.0 | 0.58 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 0.01 Other | | 0.1899 | | | 1.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134952 ave 134952 max 134952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134952 Ave neighs/atom = 1163.38 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 : 145410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145410 -19.731737 -19.731737 -6.9604616 9.1605518 -10.98891 -19.053026 -19.731737 0 145500 -19.732018 -19.732018 -0.045052416 0.0037700096 0.18724843 -0.32617569 -19.732018 0 145600 -19.73202 -19.73202 0.066107223 0.031416063 0.13393064 0.03297497 -19.73202 0 145700 -19.73202 -19.73202 -0.014179158 0.061628249 -0.023241775 -0.080923948 -19.73202 0 145800 -19.73202 -19.73202 0.0065894033 0.0055144216 0.0081670624 0.0060867261 -19.73202 0 145900 -19.73202 -19.73202 -0.010493133 -0.022138423 -0.011001025 0.0016600503 -19.73202 0 145959 -19.732021 -19.732021 0.00049211137 0.00042644549 0.00068747092 0.00036241769 -19.732021 0 Loop time of 14.8249 on 1 procs for 549 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7317369054 -19.7320205009 -19.7320205009 Force two-norm initial, final = 0.101127 4.17549e-06 Force max component initial, final = 0.0798774 2.88201e-06 Final line search alpha, max atom move = 1 2.88201e-06 Iterations, force evaluations = 549 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.477 | 14.477 | 14.477 | 0.0 | 97.65 Neigh | 0.1102 | 0.1102 | 0.1102 | 0.0 | 0.74 Comm | 0.064934 | 0.064934 | 0.064934 | 0.0 | 0.44 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.01 Other | | 0.1718 | | | 1.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135009 ave 135009 max 135009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135009 Ave neighs/atom = 1163.87 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 : 145959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145959 -19.735831 -19.735831 -4.4397035 10.625847 -11.662485 -12.282473 -19.735831 0 146000 -19.735965 -19.735965 1.6449082 3.6572171 0.63923617 0.63827123 -19.735965 0 146100 -19.735974 -19.735974 0.26326208 0.21380027 0.1569164 0.41906958 -19.735974 0 146200 -19.735975 -19.735975 0.12674397 0.18547008 0.21073753 -0.015975722 -19.735975 0 146300 -19.735975 -19.735975 0.0091707203 0.028506832 0.026387863 -0.027382534 -19.735975 0 146400 -19.735975 -19.735975 0.048899399 0.057923433 -0.0038175323 0.092592297 -19.735975 0 146500 -19.735975 -19.735975 -0.018357885 -0.054616034 -0.00094974683 0.00049212495 -19.735975 0 146600 -19.735975 -19.735975 -0.010448049 -0.015669599 -0.0011026701 -0.014571877 -19.735975 0 146700 -19.735975 -19.735975 -0.001737398 -0.0095571873 -0.010368338 0.014713332 -19.735975 0 146800 -19.735975 -19.735975 0.0001187662 -2.0216313e-05 0.00011632934 0.00026018556 -19.735975 0 146867 -19.735975 -19.735975 0.00039971014 -0.00043876755 0.00086204147 0.00077585649 -19.735975 0 Loop time of 20.6129 on 1 procs for 908 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7358308871 -19.7359749769 -19.7359749769 Force two-norm initial, final = 0.0845288 5.21058e-06 Force max component initial, final = 0.0514824 3.61357e-06 Final line search alpha, max atom move = 1 3.61357e-06 Iterations, force evaluations = 908 1813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.168 | 20.168 | 20.168 | 0.0 | 97.84 Neigh | 0.037932 | 0.037932 | 0.037932 | 0.0 | 0.18 Comm | 0.12072 | 0.12072 | 0.12072 | 0.0 | 0.59 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0017266 | 0.0017266 | 0.0017266 | 0.0 | 0.01 Other | | 0.2837 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135054 ave 135054 max 135054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135054 Ave neighs/atom = 1164.26 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 : 146867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146867 -19.735999 -19.735999 -0.0023451747 11.697347 -11.442757 -0.261625 -19.735999 0 146900 -19.736055 -19.736055 -0.40181838 -0.78137524 -0.268795 -0.15528489 -19.736055 0 147000 -19.736058 -19.736058 -0.081274105 -0.1329529 0.061519065 -0.17238848 -19.736058 0 147100 -19.736059 -19.736059 0.11559319 -0.072524293 0.34163757 0.077666307 -19.736059 0 147200 -19.73606 -19.73606 -0.020820537 -0.13278505 0.0072211972 0.063102241 -19.73606 0 147300 -19.736061 -19.736061 0.0031968435 -0.016998142 0.016933152 0.0096555211 -19.736061 0 147400 -19.736061 -19.736061 0.0010348908 0.0040134569 0.0012264527 -0.002135237 -19.736061 0 147500 -19.736061 -19.736061 0.0048558405 0.012044432 -0.005320088 0.0078431776 -19.736061 0 147600 -19.736061 -19.736061 -0.00029578722 -0.0014151063 0.00033112739 0.00019661722 -19.736061 0 147700 -19.736061 -19.736061 0.00011974505 -5.0231413e-05 -1.5857126e-05 0.00042532369 -19.736061 0 147800 -19.736061 -19.736061 0.00028576124 0.00056882759 -0.00081402531 0.0011024814 -19.736061 0 147900 -19.736061 -19.736061 2.239657e-05 8.2214879e-05 -1.5345801e-05 3.2063224e-07 -19.736061 0 147959 -19.736061 -19.736061 -3.5154977e-07 1.0498347e-05 1.4867659e-05 -2.6420655e-05 -19.736061 0 Loop time of 26.8254 on 1 procs for 1092 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7359987292 -19.7360610389 -19.7360610389 Force two-norm initial, final = 0.0689407 1.9105e-07 Force max component initial, final = 0.0490236 1.10729e-07 Final line search alpha, max atom move = 0.5 5.53647e-08 Iterations, force evaluations = 1092 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.271 | 26.271 | 26.271 | 0.0 | 97.93 Neigh | 0.013867 | 0.013867 | 0.013867 | 0.0 | 0.05 Comm | 0.12187 | 0.12187 | 0.12187 | 0.0 | 0.45 Output | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.00 Modify | 0.0020945 | 0.0020945 | 0.0020945 | 0.0 | 0.01 Other | | 0.4157 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135003 ave 135003 max 135003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135003 Ave neighs/atom = 1163.82 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 : 147959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147959 -19.730925 -19.730925 6.0166476 12.064546 -10.247522 16.232919 -19.730925 0 148000 -19.731165 -19.731165 -0.65600723 -1.1156305 -0.24919661 -0.60319459 -19.731165 0 148100 -19.73118 -19.73118 0.012510025 0.049771091 0.082812494 -0.09505351 -19.73118 0 148200 -19.731182 -19.731182 -0.00041187984 0.13065589 0.18824422 -0.32013576 -19.731182 0 148300 -19.731182 -19.731182 0.032432309 0.059063409 0.018799328 0.019434189 -19.731182 0 148400 -19.731182 -19.731182 -0.011566166 -0.024443446 -0.0041979889 -0.0060570619 -19.731182 0 148500 -19.731182 -19.731182 0.00036538049 0.00027713758 0.00038265686 0.00043634702 -19.731182 0 148600 -19.731182 -19.731182 -4.269234e-05 7.5636991e-05 4.5163578e-05 -0.00024887759 -19.731182 0 148690 -19.731182 -19.731182 -7.6435888e-07 1.9734426e-06 -7.301784e-06 3.0352647e-06 -19.731182 0 Loop time of 17.5146 on 1 procs for 731 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7309249636 -19.7311824481 -19.7311824481 Force two-norm initial, final = 0.0963599 1.16575e-07 Force max component initial, final = 0.0680321 3.06133e-08 Final line search alpha, max atom move = 0.5 1.53067e-08 Iterations, force evaluations = 731 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.081 | 17.081 | 17.081 | 0.0 | 97.52 Neigh | 0.13345 | 0.13345 | 0.13345 | 0.0 | 0.76 Comm | 0.080799 | 0.080799 | 0.080799 | 0.0 | 0.46 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0013146 | 0.0013146 | 0.0013146 | 0.0 | 0.01 Other | | 0.2178 | | | 1.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134951 ave 134951 max 134951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134951 Ave neighs/atom = 1163.37 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 : 148690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148690 -19.720569 -19.720569 12.397859 11.187573 -8.2169732 34.222977 -19.720569 0 148700 -19.721139 -19.721139 5.3072168 4.4325131 0.80476522 10.684372 -19.721139 0 148800 -19.721374 -19.721374 0.24140181 -1.8604706 -0.082465367 2.6671414 -19.721374 0 148900 -19.72138 -19.72138 -0.044830125 -0.12144564 0.15345528 -0.16650001 -19.72138 0 149000 -19.721381 -19.721381 0.0076047303 0.013388775 0.062501754 -0.053076339 -19.721381 0 149100 -19.721381 -19.721381 0.058457915 0.0067979064 0.17500013 -0.0064242914 -19.721381 0 149200 -19.721382 -19.721382 -0.043179171 0.042587019 -0.075403464 -0.096721068 -19.721382 0 149300 -19.721382 -19.721382 -0.042176598 -0.025936239 -0.06650021 -0.034093346 -19.721382 0 149400 -19.721382 -19.721382 0.00044233442 0.00084542306 -0.00043429085 0.00091587106 -19.721382 0 149500 -19.721382 -19.721382 -0.013449569 -0.0088208639 -0.015126063 -0.01640178 -19.721382 0 149600 -19.721382 -19.721382 -0.00044660877 -0.0016285145 0.0012486549 -0.00095996667 -19.721382 0 149700 -19.721382 -19.721382 0.00041131116 0.00034812436 0.00058108832 0.0003047208 -19.721382 0 149800 -19.721382 -19.721382 3.8834783e-06 -1.0822385e-05 1.0146293e-05 1.2326526e-05 -19.721382 0 149900 -19.721382 -19.721382 3.7598032e-06 4.0241775e-06 1.0240574e-06 6.2311747e-06 -19.721382 0 150000 -19.721382 -19.721382 2.0053753e-08 2.2393575e-08 1.8784176e-08 1.8983509e-08 -19.721382 0 150047 -19.721382 -19.721382 1.1185604e-09 -4.1244279e-09 4.5191647e-09 2.9609446e-09 -19.721382 0 Loop time of 33.0847 on 1 procs for 1357 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7205685449 -19.7213816639 -19.7213816639 Force two-norm initial, final = 0.157564 4.25995e-11 Force max component initial, final = 0.143451 1.8952e-11 Final line search alpha, max atom move = 0.5 9.476e-12 Iterations, force evaluations = 1357 2710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.325 | 32.325 | 32.325 | 0.0 | 97.70 Neigh | 0.13345 | 0.13345 | 0.13345 | 0.0 | 0.40 Comm | 0.17959 | 0.17959 | 0.17959 | 0.0 | 0.54 Output | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.00 Modify | 0.0025976 | 0.0025976 | 0.0025976 | 0.0 | 0.01 Other | | 0.4436 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134878 ave 134878 max 134878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134878 Ave neighs/atom = 1162.74 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150047 -19.70634 -19.70634 17.648184 9.1391825 -5.8651814 49.67055 -19.70634 0 150100 -19.707794 -19.707794 -1.5067884 -4.0115644 -0.204174 -0.3046268 -19.707794 0 150200 -19.707861 -19.707861 -0.20374271 0.35342732 -0.50114603 -0.46350943 -19.707861 0 150300 -19.707862 -19.707862 0.0038713984 0.012694316 -0.013955738 0.012875618 -19.707862 0 150400 -19.707862 -19.707862 0.016101539 0.034072217 0.16388191 -0.14964951 -19.707862 0 150500 -19.707862 -19.707862 0.0025674444 0.10060635 -0.027351029 -0.065552989 -19.707862 0 150600 -19.707862 -19.707862 -0.0039912477 -0.0018611711 -0.014470435 0.0043578627 -19.707862 0 150700 -19.707862 -19.707862 0.0013472409 0.0025807542 0.0012361549 0.00022481356 -19.707862 0 150752 -19.707862 -19.707862 -9.0317472e-06 1.9326535e-07 -7.5462793e-05 4.8174286e-05 -19.707862 0 Loop time of 17.9368 on 1 procs for 705 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7063403527 -19.7078620692 -19.7078620692 Force two-norm initial, final = 0.217074 6.24101e-07 Force max component initial, final = 0.208269 3.1659e-07 Final line search alpha, max atom move = 0.5 1.58295e-07 Iterations, force evaluations = 705 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.314 | 17.314 | 17.314 | 0.0 | 96.53 Neigh | 0.22644 | 0.22644 | 0.22644 | 0.0 | 1.26 Comm | 0.11887 | 0.11887 | 0.11887 | 0.0 | 0.66 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0013545 | 0.0013545 | 0.0013545 | 0.0 | 0.01 Other | | 0.2763 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134814 ave 134814 max 134814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134814 Ave neighs/atom = 1162.19 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150752 -19.690312 -19.690312 20.710204 6.3374069 -3.7608605 59.554066 -19.690312 0 150800 -19.692268 -19.692268 -0.11808331 0.42015726 -0.47376766 -0.30063953 -19.692268 0 150900 -19.692364 -19.692364 -0.060384031 -0.12890351 -0.02500763 -0.027240959 -19.692364 0 151000 -19.692365 -19.692365 -0.0026176219 0.0067060073 0.0038510975 -0.018409971 -19.692365 0 151100 -19.692366 -19.692366 0.037233989 0.020059583 0.045525761 0.046116622 -19.692366 0 151200 -19.692366 -19.692366 0.025706923 0.042594179 -0.018459727 0.052986318 -19.692366 0 151300 -19.692366 -19.692366 -0.0099869031 -0.021288192 0.0063188013 -0.014991319 -19.692366 0 151400 -19.692366 -19.692366 0.0089283569 0.0084598398 -0.00081179514 0.019137026 -19.692366 0 151459 -19.692366 -19.692366 -6.8657353e-05 -0.00064744896 -0.0010266749 0.0014681518 -19.692366 0 Loop time of 17.2197 on 1 procs for 707 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6903121386 -19.6923655964 -19.6923655964 Force two-norm initial, final = 0.256259 9.0499e-06 Force max component initial, final = 0.249827 6.15821e-06 Final line search alpha, max atom move = 1 6.15821e-06 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.753 | 16.753 | 16.753 | 0.0 | 97.29 Neigh | 0.14382 | 0.14382 | 0.14382 | 0.0 | 0.84 Comm | 0.085166 | 0.085166 | 0.085166 | 0.0 | 0.49 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.001395 | 0.001395 | 0.001395 | 0.0 | 0.01 Other | | 0.2357 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134728 ave 134728 max 134728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134728 Ave neighs/atom = 1161.45 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 : 151459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151459 -19.674237 -19.674237 21.611455 3.560701 -2.1736151 63.447279 -19.674237 0 151500 -19.676301 -19.676301 -0.37167101 -2.5596578 -1.4088676 2.8535124 -19.676301 0 151600 -19.676465 -19.676465 -0.19672412 -1.4653105 0.39121184 0.48392629 -19.676465 0 151700 -19.676478 -19.676478 0.10691564 0.1946707 0.095923244 0.03015297 -19.676478 0 151800 -19.676478 -19.676478 -0.014485238 -0.046501217 0.067873999 -0.064828496 -19.676478 0 151900 -19.67648 -19.67648 -0.027650001 0.056298004 -0.11547075 -0.023777253 -19.67648 0 152000 -19.67648 -19.67648 -0.050176994 -0.018528059 -0.021725576 -0.11027735 -19.67648 0 152100 -19.67648 -19.67648 -0.0099368781 -0.02799887 0.0014872909 -0.0032990548 -19.67648 0 152200 -19.67648 -19.67648 -0.00013262704 -0.00094511153 -0.0011183668 0.0016655973 -19.67648 0 152300 -19.67648 -19.67648 0.00067805085 3.6660967e-05 0.0012013048 0.00079618676 -19.67648 0 152311 -19.67648 -19.67648 -6.3776991e-06 1.1773826e-05 -1.7862586e-05 -1.3044338e-05 -19.67648 0 Loop time of 20.3296 on 1 procs for 852 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6742369511 -19.6764798069 -19.6764798069 Force two-norm initial, final = 0.271562 2.58717e-07 Force max component initial, final = 0.266309 7.50181e-08 Final line search alpha, max atom move = 0.5 3.7509e-08 Iterations, force evaluations = 852 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.687 | 19.687 | 19.687 | 0.0 | 96.84 Neigh | 0.20836 | 0.20836 | 0.20836 | 0.0 | 1.02 Comm | 0.1424 | 0.1424 | 0.1424 | 0.0 | 0.70 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0016403 | 0.0016403 | 0.0016403 | 0.0 | 0.01 Other | | 0.2902 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134653 ave 134653 max 134653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134653 Ave neighs/atom = 1160.8 Neighbor list builds = 73 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152311 -19.659178 -19.659178 20.892755 1.2380241 -1.0742732 62.514515 -19.659178 0 152400 -19.661287 -19.661287 -0.19787376 -0.038748601 -0.31695439 -0.23791828 -19.661287 0 152500 -19.661299 -19.661299 0.066948849 0.048348369 0.43804926 -0.28555108 -19.661299 0 152600 -19.661301 -19.661301 0.18480087 -0.004376821 0.32385391 0.23492553 -19.661301 0 152700 -19.66131 -19.66131 -0.059149983 -0.048398308 -0.036408412 -0.092643228 -19.66131 0 152800 -19.66131 -19.66131 0.014000511 -0.14158383 0.11431017 0.069275201 -19.66131 0 152900 -19.66131 -19.66131 0.016581922 0.0053752591 0.0093113529 0.035059154 -19.66131 0 153000 -19.66131 -19.66131 -0.0037860115 0.0010040291 -0.0055330104 -0.0068290532 -19.66131 0 153100 -19.66131 -19.66131 -8.3498577e-05 0.00039088135 -0.0012901006 0.00064872351 -19.66131 0 153101 -19.66131 -19.66131 0.0020947236 0.0014702107 0.0022753987 0.0025385614 -19.66131 0 Loop time of 21.4229 on 1 procs for 790 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6591778609 -19.6613102101 -19.6613102101 Force two-norm initial, final = 0.267113 1.59951e-05 Force max component initial, final = 0.262553 1.0661e-05 Final line search alpha, max atom move = 1 1.0661e-05 Iterations, force evaluations = 790 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.856 | 20.856 | 20.856 | 0.0 | 97.35 Neigh | 0.19046 | 0.19046 | 0.19046 | 0.0 | 0.89 Comm | 0.096426 | 0.096426 | 0.096426 | 0.0 | 0.45 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.013832 | 0.013832 | 0.013832 | 0.0 | 0.06 Other | | 0.2662 | | | 1.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134549 ave 134549 max 134549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134549 Ave neighs/atom = 1159.91 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 : 153101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153101 -19.645642 -19.645642 19.144626 -0.47299016 -0.4452124 58.352079 -19.645642 0 153200 -19.647466 -19.647466 -0.1197053 -0.15542758 -0.081486637 -0.12220169 -19.647466 0 153300 -19.647484 -19.647484 -0.12574801 0.091250531 -0.10159068 -0.36690389 -19.647484 0 153400 -19.647485 -19.647485 0.042307121 0.37126755 -0.19467532 -0.049670867 -19.647485 0 153500 -19.647486 -19.647486 -0.0057185451 -0.028449869 0.015436108 -0.0041418743 -19.647486 0 153600 -19.647486 -19.647486 -0.00065268513 -0.00040846164 -0.0019751335 0.00042553971 -19.647486 0 153700 -19.647486 -19.647486 -0.00017554581 6.927239e-05 0.00022670769 -0.00082261751 -19.647486 0 153800 -19.647486 -19.647486 -5.559931e-06 -2.2015102e-05 -7.7099557e-06 1.3045265e-05 -19.647486 0 153810 -19.647486 -19.647486 6.2397234e-08 2.3747589e-06 2.5632866e-06 -4.7508537e-06 -19.647486 0 Loop time of 17.8726 on 1 procs for 709 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6456424387 -19.64748639 -19.64748639 Force two-norm initial, final = 0.249291 5.8861e-08 Force max component initial, final = 0.245221 1.99645e-08 Final line search alpha, max atom move = 0.5 9.98225e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.28 | 17.28 | 17.28 | 0.0 | 96.68 Neigh | 0.19339 | 0.19339 | 0.19339 | 0.0 | 1.08 Comm | 0.087833 | 0.087833 | 0.087833 | 0.0 | 0.49 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0014029 | 0.0014029 | 0.0014029 | 0.0 | 0.01 Other | | 0.3101 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134421 ave 134421 max 134421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134421 Ave neighs/atom = 1158.8 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 : 153810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153810 -19.633809 -19.633809 16.945345 -1.5535857 -0.090999314 52.480619 -19.633809 0 153900 -19.635271 -19.635271 0.2131612 -0.39347166 0.34232496 0.69063029 -19.635271 0 154000 -19.635299 -19.635299 0.045933822 0.054083598 0.044438451 0.039279418 -19.635299 0 154100 -19.635299 -19.635299 0.0040121429 0.02635814 0.026540258 -0.040861969 -19.635299 0 154200 -19.635299 -19.635299 -0.00026119548 0.00019773214 -0.00067351189 -0.00030780671 -19.635299 0 154300 -19.635299 -19.635299 -7.2153811e-05 -7.293867e-06 -0.00012236245 -8.6805116e-05 -19.635299 0 154400 -19.635299 -19.635299 -1.4524562e-05 1.9136566e-05 -3.7231156e-05 -2.5479096e-05 -19.635299 0 154500 -19.635299 -19.635299 -9.245656e-06 1.0614023e-05 -1.8622545e-05 -1.9728447e-05 -19.635299 0 154516 -19.635299 -19.635299 9.4037323e-09 2.3266691e-07 1.7715184e-06 -1.9759741e-06 -19.635299 0 Loop time of 17.4158 on 1 procs for 706 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 = -19.6338094709 -19.6352994209 -19.6352994209 Force two-norm initial, final = 0.224315 2.27144e-07 Force max component initial, final = 0.220676 5.27902e-08 Final line search alpha, max atom move = 0.5 2.63951e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.927 | 16.927 | 16.927 | 0.0 | 97.20 Neigh | 0.12224 | 0.12224 | 0.12224 | 0.0 | 0.70 Comm | 0.088332 | 0.088332 | 0.088332 | 0.0 | 0.51 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.00 Modify | 0.0013721 | 0.0013721 | 0.0013721 | 0.0 | 0.01 Other | | 0.2763 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134346 ave 134346 max 134346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134346 Ave neighs/atom = 1158.16 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 : 154516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154516 -19.623696 -19.623696 14.536611 -2.1523263 0.092739039 45.669419 -19.623696 0 154600 -19.624816 -19.624816 -1.210074 1.40274 -5.2382171 0.20525503 -19.624816 0 154700 -19.624833 -19.624833 -0.047469526 -0.047975056 -0.052792766 -0.041640757 -19.624833 0 154800 -19.624834 -19.624834 -0.029939392 -0.035515766 -0.023306708 -0.030995703 -19.624834 0 154900 -19.624834 -19.624834 -0.080515997 0.080404658 -0.11313089 -0.20882176 -19.624834 0 155000 -19.624834 -19.624834 0.012734607 0.0087996843 0.010183494 0.019220643 -19.624834 0 155100 -19.624834 -19.624834 -0.004369029 -0.0057712366 -0.0034026311 -0.0039332194 -19.624834 0 155200 -19.624834 -19.624834 0.001370448 0.00077106548 0.0020420483 0.0012982302 -19.624834 0 155300 -19.624834 -19.624834 0.00025988599 0.00018517374 0.00025756378 0.00033692045 -19.624834 0 155400 -19.624834 -19.624834 2.5153126e-06 -3.6252943e-06 -3.122747e-06 1.4293979e-05 -19.624834 0 155500 -19.624834 -19.624834 -4.5036753e-07 -6.4414015e-07 -8.4860286e-07 1.4164043e-07 -19.624834 0 155579 -19.624834 -19.624834 4.2387244e-09 4.5566152e-09 5.8117057e-10 7.5783873e-09 -19.624834 0 Loop time of 24.8572 on 1 procs for 1063 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6236963432 -19.6248341561 -19.6248341561 Force two-norm initial, final = 0.195368 3.76906e-10 Force max component initial, final = 0.19214 8.79821e-11 Final line search alpha, max atom move = 0.5 4.39911e-11 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.162 | 24.162 | 24.162 | 0.0 | 97.20 Neigh | 0.14138 | 0.14138 | 0.14138 | 0.0 | 0.57 Comm | 0.15062 | 0.15062 | 0.15062 | 0.0 | 0.61 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.0020616 | 0.0020616 | 0.0020616 | 0.0 | 0.01 Other | | 0.4011 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134334 ave 134334 max 134334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134334 Ave neighs/atom = 1158.05 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 : 155579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155579 -19.615243 -19.615243 12.157016 -2.35164 0.16905794 38.65363 -19.615243 0 155600 -19.615984 -19.615984 -9.4555412 -14.238141 -12.290461 -1.8380217 -19.615984 0 155700 -19.616067 -19.616067 0.49077696 0.96421225 0.19182988 0.31628874 -19.616067 0 155800 -19.616067 -19.616067 0.0074207251 0.0039906475 -0.020273194 0.038544722 -19.616067 0 155900 -19.616067 -19.616067 -0.019868509 0.022002897 -0.03009048 -0.051517943 -19.616067 0 156000 -19.616067 -19.616067 0.0058873998 0.0044568494 0.010203001 0.0030023488 -19.616067 0 156100 -19.616067 -19.616067 0.00030024964 0.0018223572 0.0001619989 -0.0010836072 -19.616067 0 156200 -19.616067 -19.616067 -3.6513283e-05 -3.5281493e-05 7.6344904e-06 -8.1892846e-05 -19.616067 0 156288 -19.616067 -19.616067 6.1185605e-08 3.8303472e-06 3.6682789e-06 -7.3150693e-06 -19.616067 0 Loop time of 18.9552 on 1 procs for 709 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 = -19.6152433153 -19.6160674519 -19.6160674519 Force two-norm initial, final = 0.165503 7.46198e-08 Force max component initial, final = 0.162702 3.07908e-08 Final line search alpha, max atom move = 0.5 1.53954e-08 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.452 | 18.452 | 18.452 | 0.0 | 97.35 Neigh | 0.1303 | 0.1303 | 0.1303 | 0.0 | 0.69 Comm | 0.13756 | 0.13756 | 0.13756 | 0.0 | 0.73 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 0.01 Other | | 0.2332 | | | 1.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13956 ave 13956 max 13956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134312 ave 134312 max 134312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134312 Ave neighs/atom = 1157.86 Neighbor list builds = 30 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 : 156288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156288 -19.608369 -19.608369 9.8707139 -2.2554434 0.19529381 31.672291 -19.608369 0 156300 -19.608815 -19.608815 -4.3315745 -4.0816211 -4.4103636 -4.502739 -19.608815 0 156400 -19.608927 -19.608927 0.00057899966 -0.27943849 -0.32755399 0.60872949 -19.608927 0 156500 -19.60893 -19.60893 0.090445238 0.1211138 0.098393396 0.051828516 -19.60893 0 156600 -19.608931 -19.608931 0.0031537763 -0.01602714 -0.0098972892 0.035385758 -19.608931 0 156700 -19.608931 -19.608931 -0.082054533 -0.12755863 -0.078179513 -0.040425455 -19.608931 0 156800 -19.608931 -19.608931 0.0067213345 0.0070015098 0.0071648434 0.0059976504 -19.608931 0 156900 -19.608931 -19.608931 -0.00043154134 -0.0013083384 -0.0030630166 0.003076731 -19.608931 0 156994 -19.608931 -19.608931 -1.6426278e-07 4.8409524e-06 -1.4655399e-06 -3.8682009e-06 -19.608931 0 Loop time of 18.0108 on 1 procs for 706 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6083688704 -19.6089306903 -19.6089306903 Force two-norm initial, final = 0.135727 2.87257e-07 Force max component initial, final = 0.133372 6.37303e-08 Final line search alpha, max atom move = 0.5 3.18651e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.509 | 17.509 | 17.509 | 0.0 | 97.21 Neigh | 0.1353 | 0.1353 | 0.1353 | 0.0 | 0.75 Comm | 0.11506 | 0.11506 | 0.11506 | 0.0 | 0.64 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0014615 | 0.0014615 | 0.0014615 | 0.0 | 0.01 Other | | 0.2502 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134218 ave 134218 max 134218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134218 Ave neighs/atom = 1157.05 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 : 156994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156994 -19.602989 -19.602989 7.7150972 -1.9443931 0.16434896 24.925336 -19.602989 0 157000 -19.603225 -19.603225 -4.4597005 -8.027466 -8.5880753 3.2364397 -19.603225 0 157100 -19.603341 -19.603341 0.0021656354 0.079778166 -0.054320509 -0.018960751 -19.603341 0 157200 -19.603343 -19.603343 -0.02036862 -0.047756893 0.012046684 -0.02539565 -19.603343 0 157300 -19.603343 -19.603343 -0.0030978952 -0.0050074669 0.00023762503 -0.0045238439 -19.603343 0 157400 -19.603343 -19.603343 -0.0041059472 -0.041441825 0.011702252 0.017421731 -19.603343 0 157496 -19.603343 -19.603343 6.9887347e-06 -4.3450219e-05 7.045239e-05 -6.035967e-06 -19.603343 0 Loop time of 12.8333 on 1 procs for 502 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6029889586 -19.6033428926 -19.6033428926 Force two-norm initial, final = 0.106883 4.31716e-07 Force max component initial, final = 0.104997 2.96854e-07 Final line search alpha, max atom move = 0.5 1.48427e-07 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.495 | 12.495 | 12.495 | 0.0 | 97.37 Neigh | 0.069379 | 0.069379 | 0.069379 | 0.0 | 0.54 Comm | 0.070566 | 0.070566 | 0.070566 | 0.0 | 0.55 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.00098467 | 0.00098467 | 0.00098467 | 0.0 | 0.01 Other | | 0.1969 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134285 ave 134285 max 134285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134285 Ave neighs/atom = 1157.63 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 : 157496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157496 -19.599031 -19.599031 5.6429185 -1.5405066 0.13147993 18.337782 -19.599031 0 157500 -19.599052 -19.599052 -7.2362277 -12.281184 -12.55054 3.1230407 -19.599052 0 157600 -19.599224 -19.599224 -0.29879369 -0.022481702 -0.48477908 -0.38912029 -19.599224 0 157700 -19.599226 -19.599226 -0.19736803 -0.26813154 -0.079711978 -0.24426057 -19.599226 0 157800 -19.599227 -19.599227 0.04839953 -0.10005073 -0.11395931 0.35920862 -19.599227 0 157900 -19.599228 -19.599228 -0.11241558 -0.17897712 -0.113603 -0.044666622 -19.599228 0 158000 -19.599228 -19.599228 -0.09943268 -0.036001509 -0.17700248 -0.085294047 -19.599228 0 158100 -19.599228 -19.599228 -0.017323058 -0.035493199 -0.0078119537 -0.0086640226 -19.599228 0 158200 -19.599228 -19.599228 5.0011939e-05 0.079594083 -0.1278275 0.048383451 -19.599228 0 158300 -19.599228 -19.599228 -0.0084395504 -0.011994597 -0.010343339 -0.0029807151 -19.599228 0 158400 -19.599228 -19.599228 0.0093599056 0.015110587 0.0081891105 0.004780019 -19.599228 0 158500 -19.599228 -19.599228 -0.0015571715 -0.0012723516 -0.0029002694 -0.0004988936 -19.599228 0 158563 -19.599228 -19.599228 4.6897243e-07 3.9587028e-05 3.1529557e-05 -6.9709668e-05 -19.599228 0 Loop time of 26.8372 on 1 procs for 1067 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5990310161 -19.5992284826 -19.5992284826 Force two-norm initial, final = 0.0786985 1.0933e-06 Force max component initial, final = 0.0772692 2.93734e-07 Final line search alpha, max atom move = 0.5 1.46867e-07 Iterations, force evaluations = 1067 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.293 | 26.293 | 26.293 | 0.0 | 97.97 Neigh | 0.034955 | 0.034955 | 0.034955 | 0.0 | 0.13 Comm | 0.15764 | 0.15764 | 0.15764 | 0.0 | 0.59 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.00 Modify | 0.0019968 | 0.0019968 | 0.0019968 | 0.0 | 0.01 Other | | 0.3495 | | | 1.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134278 ave 134278 max 134278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134278 Ave neighs/atom = 1157.57 Neighbor list builds = 15 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 : 158563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158563 -19.596434 -19.596434 3.6757399 -1.0632888 0.095118319 11.99539 -19.596434 0 158600 -19.596517 -19.596517 -0.57081248 -0.2933219 -0.90644343 -0.5126721 -19.596517 0 158700 -19.596522 -19.596522 -0.41242113 -0.85214211 0.0026340274 -0.38775529 -19.596522 0 158800 -19.596523 -19.596523 0.10972006 -0.021894524 0.028983859 0.32207086 -19.596523 0 158900 -19.596523 -19.596523 0.020519398 0.10289784 -0.018283197 -0.023056452 -19.596523 0 159000 -19.596523 -19.596523 0.031491726 0.0031574902 0.04378881 0.047528877 -19.596523 0 159100 -19.596523 -19.596523 0.013407012 -0.0016265713 0.017404087 0.024443522 -19.596523 0 159200 -19.596523 -19.596523 0.017727459 0.030218329 -0.011273483 0.034237532 -19.596523 0 159300 -19.596523 -19.596523 0.002754709 -0.013453977 0.0084831929 0.013234911 -19.596523 0 159400 -19.596523 -19.596523 -0.00026309601 -0.00025356974 -0.00024079828 -0.00029492002 -19.596523 0 159500 -19.596523 -19.596523 2.9739086e-05 7.8846415e-05 -4.0119784e-05 5.0490627e-05 -19.596523 0 159600 -19.596523 -19.596523 -1.6324466e-08 -2.885012e-07 7.7868649e-07 -5.3915869e-07 -19.596523 0 159636 -19.596523 -19.596523 -4.8133101e-10 -1.3566494e-08 1.3690683e-08 -1.5681816e-09 -19.596523 0 Loop time of 25.875 on 1 procs for 1073 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5964338408 -19.596523473 -19.596523473 Force two-norm initial, final = 0.0515374 2.87785e-10 Force max component initial, final = 0.0505552 6.64387e-11 Final line search alpha, max atom move = 0.5 3.32193e-11 Iterations, force evaluations = 1073 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.251 | 25.251 | 25.251 | 0.0 | 97.59 Neigh | 0.058589 | 0.058589 | 0.058589 | 0.0 | 0.23 Comm | 0.1362 | 0.1362 | 0.1362 | 0.0 | 0.53 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.00 Modify | 0.0021377 | 0.0021377 | 0.0021377 | 0.0 | 0.01 Other | | 0.4262 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134273 ave 134273 max 134273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134273 Ave neighs/atom = 1157.53 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 : 159636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159636 -19.595158 -19.595158 1.8103875 -0.5255532 0.032320007 5.9243957 -19.595158 0 159700 -19.595182 -19.595182 0.034912499 -0.1402677 0.12871722 0.11628797 -19.595182 0 159800 -19.595183 -19.595183 -0.22390716 -0.28627241 -0.21822422 -0.16722486 -19.595183 0 159900 -19.595184 -19.595184 -0.10271838 -0.03610098 -0.15049014 -0.12156401 -19.595184 0 160000 -19.595184 -19.595184 -0.033383145 0.0053232173 -0.023353479 -0.082119174 -19.595184 0 160100 -19.595185 -19.595185 -0.022493299 -0.022850183 -0.03006996 -0.014559755 -19.595185 0 160200 -19.595185 -19.595185 -0.0031577718 -0.0040774892 -0.003950641 -0.0014451854 -19.595185 0 160300 -19.595185 -19.595185 -9.1322357e-05 -0.00016080063 -0.00011284554 -3.2089933e-07 -19.595185 0 160357 -19.595185 -19.595185 9.346545e-08 -1.0161878e-06 7.8921139e-06 -6.5955297e-06 -19.595185 0 Loop time of 19.9189 on 1 procs for 721 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5951576463 -19.5951845534 -19.5951845534 Force two-norm initial, final = 0.0255361 8.39684e-08 Force max component initial, final = 0.0249722 3.32686e-08 Final line search alpha, max atom move = 0.5 1.66343e-08 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.505 | 19.505 | 19.505 | 0.0 | 97.92 Neigh | 0.035991 | 0.035991 | 0.035991 | 0.0 | 0.18 Comm | 0.083865 | 0.083865 | 0.083865 | 0.0 | 0.42 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.001796 | 0.001796 | 0.001796 | 0.0 | 0.01 Other | | 0.292 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134285 ave 134285 max 134285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134285 Ave neighs/atom = 1157.63 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 : 160357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160357 -19.595183 -19.595183 0.0062324754 0.032723109 -0.026292209 0.012266527 -19.595183 0 160400 -19.595189 -19.595189 0.078979375 0.023492112 0.086329041 0.12711697 -19.595189 0 160500 -19.59519 -19.59519 0.0049292586 -0.010548042 -0.0033777771 0.028713595 -19.59519 0 160600 -19.59519 -19.59519 -0.0091947405 -0.0095661077 -0.005445693 -0.012572421 -19.59519 0 160700 -19.59519 -19.59519 0.00031248334 7.5124078e-06 0.00065764072 0.00027229689 -19.59519 0 160730 -19.59519 -19.59519 -5.8039051e-07 -1.9775428e-06 -2.4942269e-06 2.7305981e-06 -19.59519 0 Loop time of 11.1635 on 1 procs for 373 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 = -19.5951833517 -19.5951897767 -19.5951897767 Force two-norm initial, final = 0.00234226 1.82094e-07 Force max component initial, final = 0.000826888 3.79266e-08 Final line search alpha, max atom move = 0.5 1.89633e-08 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4021 | 9.4021 | 9.4021 | 0.0 | 84.22 Neigh | 0.0047369 | 0.0047369 | 0.0047369 | 0.0 | 0.04 Comm | 0.3778 | 0.3778 | 0.3778 | 0.0 | 3.38 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.13049 | 0.13049 | 0.13049 | 0.0 | 1.17 Other | | 1.248 | | | 11.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134277 ave 134277 max 134277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134277 Ave neighs/atom = 1157.56 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160730 -19.596513 -19.596513 -1.7700509 0.53126866 -0.071900127 -5.7695211 -19.596513 0 160800 -19.596538 -19.596538 0.10018827 0.27602259 -0.094235354 0.11877757 -19.596538 0 160900 -19.596539 -19.596539 -0.0885496 -0.062564757 -0.090188279 -0.11289576 -19.596539 0 161000 -19.596539 -19.596539 0.036354204 0.060566567 0.016708729 0.031787317 -19.596539 0 161100 -19.59654 -19.59654 9.4850028e-05 0.00060221184 -8.5603701e-06 -0.00030910139 -19.59654 0 161200 -19.59654 -19.59654 -0.00032556654 0.0030129345 -0.0051848865 0.0011952524 -19.59654 0 161300 -19.59654 -19.59654 -0.00010339614 -8.659762e-05 -0.00010051751 -0.00012307329 -19.59654 0 161400 -19.59654 -19.59654 -4.9375386e-07 -2.085372e-06 8.5853547e-07 -2.5442509e-07 -19.59654 0 161436 -19.59654 -19.59654 2.4971235e-10 -2.0926656e-10 1.0120789e-09 -5.3675277e-11 -19.59654 0 Loop time of 15.0917 on 1 procs for 706 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 = -19.5965130565 -19.5965395623 -19.5965395623 Force two-norm initial, final = 0.0248697 5.13625e-10 Force max component initial, final = 0.0243211 1.08206e-10 Final line search alpha, max atom move = 0.5 5.41028e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.767 | 14.767 | 14.767 | 0.0 | 97.85 Neigh | 0.017695 | 0.017695 | 0.017695 | 0.0 | 0.12 Comm | 0.071658 | 0.071658 | 0.071658 | 0.0 | 0.47 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.01 Other | | 0.2342 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134228 ave 134228 max 134228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134228 Ave neighs/atom = 1157.14 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 : 161436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161436 -19.599169 -19.599169 -3.4936542 1.0001535 -0.11997221 -11.361144 -19.599169 0 161500 -19.599251 -19.599251 -0.40555932 1.4531849 -2.1631016 -0.50676124 -19.599251 0 161600 -19.599255 -19.599255 0.07392447 0.0080134045 -0.2022711 0.41603111 -19.599255 0 161700 -19.599255 -19.599255 0.029504459 0.009223414 -0.0016160485 0.080906012 -19.599255 0 161800 -19.599255 -19.599255 0.00043182764 0.03246481 -0.015657041 -0.015512286 -19.599255 0 161900 -19.599255 -19.599255 0.0013618188 -0.0019405143 0.005067725 0.00095824574 -19.599255 0 162000 -19.599255 -19.599255 0.00023032338 0.00079377864 0.00010398132 -0.00020678982 -19.599255 0 162100 -19.599255 -19.599255 3.3994688e-06 7.0728586e-06 -3.115292e-05 3.4278468e-05 -19.599255 0 162142 -19.599255 -19.599255 -5.4565413e-08 -6.1861986e-08 -3.5589707e-08 -6.6244546e-08 -19.599255 0 Loop time of 15.5317 on 1 procs for 706 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 = -19.5991689 -19.5992554592 -19.5992554592 Force two-norm initial, final = 0.0488056 3.69177e-08 Force max component initial, final = 0.0478889 8.60861e-09 Final line search alpha, max atom move = 0.5 4.3043e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.212 | 15.212 | 15.212 | 0.0 | 97.94 Neigh | 0.040402 | 0.040402 | 0.040402 | 0.0 | 0.26 Comm | 0.07358 | 0.07358 | 0.07358 | 0.0 | 0.47 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.01 Other | | 0.2046 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134248 ave 134248 max 134248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134248 Ave neighs/atom = 1157.31 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 : 162142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162142 -19.603193 -19.603193 -5.2134141 1.4079721 -0.15472609 -16.893488 -19.603193 0 162200 -19.603376 -19.603376 -0.6672181 -0.39388616 -0.68085122 -0.9269169 -19.603376 0 162300 -19.603379 -19.603379 -0.20683008 -0.10284567 -0.42409756 -0.093546998 -19.603379 0 162400 -19.60338 -19.60338 -0.0564945 -0.042442503 -0.056372458 -0.070668537 -19.60338 0 162500 -19.60338 -19.60338 -0.001822739 -0.00041264929 -0.0026699461 -0.0023856217 -19.60338 0 162600 -19.60338 -19.60338 -0.0020747634 -0.0061865405 0.0011943949 -0.0012321446 -19.60338 0 162700 -19.60338 -19.60338 -0.00030885745 0.0029053755 -0.0049792356 0.0011472877 -19.60338 0 162800 -19.60338 -19.60338 0.00050440124 -0.0023464423 0.0034588299 0.00040081607 -19.60338 0 162900 -19.60338 -19.60338 -0.0025467741 -0.009056355 -0.0012885941 0.0027046268 -19.60338 0 163000 -19.60338 -19.60338 0.00030180734 -0.00011592916 0.00011047185 0.00091087935 -19.60338 0 163100 -19.60338 -19.60338 1.8852474e-06 1.2278276e-05 7.2381062e-07 -7.3463446e-06 -19.60338 0 163200 -19.60338 -19.60338 -6.0478745e-07 -6.1682894e-07 -5.957457e-07 -6.0178771e-07 -19.60338 0 163225 -19.60338 -19.60338 -1.1753311e-07 -8.3650377e-08 -1.5643883e-07 -1.1251011e-07 -19.60338 0 Loop time of 24.8421 on 1 procs for 1083 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 = -19.6031931642 -19.6033802326 -19.6033802326 Force two-norm initial, final = 0.0724957 1.77237e-09 Force max component initial, final = 0.0711984 6.59193e-10 Final line search alpha, max atom move = 0.5 3.29597e-10 Iterations, force evaluations = 1083 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.277 | 24.277 | 24.277 | 0.0 | 97.72 Neigh | 0.070034 | 0.070034 | 0.070034 | 0.0 | 0.28 Comm | 0.1232 | 0.1232 | 0.1232 | 0.0 | 0.50 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.0014148 | 0.0014148 | 0.0014148 | 0.0 | 0.01 Other | | 0.3705 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134241 ave 134241 max 134241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134241 Ave neighs/atom = 1157.25 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 : 163225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163225 -19.608648 -19.608648 -6.9304219 1.716217 -0.17877343 -22.328709 -19.608648 0 163300 -19.608974 -19.608974 0.64658267 -1.2644081 1.0398052 2.1643509 -19.608974 0 163400 -19.608976 -19.608976 -0.012619731 0.16242813 -0.00031829661 -0.19996903 -19.608976 0 163500 -19.608976 -19.608976 0.029099985 -0.035118416 -0.10436536 0.22678373 -19.608976 0 163600 -19.608977 -19.608977 0.017047598 0.023067309 0.025301393 0.0027740925 -19.608977 0 163700 -19.608977 -19.608977 0.016186424 0.01796437 0.0094069052 0.021187997 -19.608977 0 163800 -19.608977 -19.608977 0.012398666 0.021709465 0.0052789676 0.010207566 -19.608977 0 163900 -19.608977 -19.608977 0.0048304672 0.0067109426 0.0059885253 0.0017919337 -19.608977 0 164000 -19.608977 -19.608977 -0.00064231132 -0.00066418995 -0.00054633627 -0.00071640774 -19.608977 0 164100 -19.608977 -19.608977 -0.0001815149 -5.6865518e-05 -4.0968755e-05 -0.00044671044 -19.608977 0 164200 -19.608977 -19.608977 -1.0819139e-07 9.0992601e-07 5.5639603e-07 -1.7908962e-06 -19.608977 0 164282 -19.608977 -19.608977 9.3819872e-10 2.1606173e-08 -2.3199025e-08 4.4074489e-09 -19.608977 0 Loop time of 23.5855 on 1 procs for 1057 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 = -19.6086484446 -19.6089773696 -19.6089773696 Force two-norm initial, final = 0.0957463 2.01541e-09 Force max component initial, final = 0.0940854 4.0883e-10 Final line search alpha, max atom move = 0.5 2.04415e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23 | 23 | 23 | 0.0 | 97.52 Neigh | 0.10475 | 0.10475 | 0.10475 | 0.0 | 0.44 Comm | 0.11164 | 0.11164 | 0.11164 | 0.0 | 0.47 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.00 Modify | 0.0013971 | 0.0013971 | 0.0013971 | 0.0 | 0.01 Other | | 0.3675 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134297 ave 134297 max 134297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134297 Ave neighs/atom = 1157.73 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 : 164282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164282 -19.615611 -19.615611 -8.680056 1.8820405 -0.22984285 -27.692366 -19.615611 0 164300 -19.616023 -19.616023 0.62873022 1.5136666 -0.22697006 0.59949408 -19.616023 0 164400 -19.616119 -19.616119 -0.11316017 -1.0791016 0.0052032482 0.73441779 -19.616119 0 164500 -19.616123 -19.616123 -0.0074005013 0.059113704 -0.096881634 0.015566426 -19.616123 0 164600 -19.616124 -19.616124 -0.014806726 0.062215369 -0.10534193 -0.0012936119 -19.616124 0 164700 -19.616124 -19.616124 0.057625443 0.040987762 -0.0089481506 0.14083672 -19.616124 0 164800 -19.616124 -19.616124 -0.0019041288 0.00091886257 -0.00083087309 -0.005800376 -19.616124 0 164900 -19.616124 -19.616124 -0.00059584449 -0.0017625303 -0.0048152831 0.00479028 -19.616124 0 165000 -19.616124 -19.616124 0.001264389 0.0011564932 0.00015214259 0.0024845312 -19.616124 0 165100 -19.616124 -19.616124 -0.00044138249 1.0985573e-05 0.00027070955 -0.0016058426 -19.616124 0 165200 -19.616124 -19.616124 9.1638857e-05 -0.00042047988 0.00029733664 0.0003980598 -19.616124 0 165261 -19.616124 -19.616124 -4.610715e-05 -7.9510316e-05 -4.0850945e-05 -1.7960189e-05 -19.616124 0 Loop time of 24.4346 on 1 procs for 979 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6156107327 -19.616123912 -19.616123912 Force two-norm initial, final = 0.118651 3.87667e-07 Force max component initial, final = 0.116653 3.34804e-07 Final line search alpha, max atom move = 1 3.34804e-07 Iterations, force evaluations = 979 1957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.887 | 23.887 | 23.887 | 0.0 | 97.76 Neigh | 0.11068 | 0.11068 | 0.11068 | 0.0 | 0.45 Comm | 0.14516 | 0.14516 | 0.14516 | 0.0 | 0.59 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0013649 | 0.0013649 | 0.0013649 | 0.0 | 0.01 Other | | 0.2899 | | | 1.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134379 ave 134379 max 134379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134379 Ave neighs/atom = 1158.44 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165261 -19.624162 -19.624162 -10.39152 1.9260593 -0.2017579 -32.898861 -19.624162 0 165300 -19.624849 -19.624849 -1.7703246 -2.619943 -1.492773 -1.1982577 -19.624849 0 165400 -19.6249 -19.6249 -0.029697421 -0.053561288 -0.051717279 0.016186303 -19.6249 0 165500 -19.624901 -19.624901 -0.072560233 -0.1517249 -0.1176167 0.051660895 -19.624901 0 165600 -19.624901 -19.624901 -0.019730911 -0.037033479 -0.054372571 0.032213318 -19.624901 0 165700 -19.624901 -19.624901 0.0022234127 -0.0057618533 0.0094763185 0.0029557729 -19.624901 0 165800 -19.624901 -19.624901 -0.0019507005 -0.0032194895 -0.00064907239 -0.0019835396 -19.624901 0 165900 -19.624901 -19.624901 0.0047078308 0.0010525504 0.012304887 0.00076605475 -19.624901 0 166000 -19.624901 -19.624901 -8.9397836e-05 -0.00038171351 -0.0005477827 0.0006613027 -19.624901 0 166100 -19.624901 -19.624901 -0.00020021977 0.00080955914 -3.0498543e-06 -0.0014071686 -19.624901 0 166200 -19.624901 -19.624901 0.00010652334 0.000114533 -0.00010133756 0.00030637457 -19.624901 0 166265 -19.624901 -19.624901 -3.8407942e-05 -0.00024959501 -5.2082061e-06 0.00013957939 -19.624901 0 Loop time of 26.9908 on 1 procs for 1004 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6241616983 -19.6249006724 -19.6249006724 Force two-norm initial, final = 0.140857 1.23977e-06 Force max component initial, final = 0.138536 1.05055e-06 Final line search alpha, max atom move = 1 1.05055e-06 Iterations, force evaluations = 1004 2005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.287 | 26.287 | 26.287 | 0.0 | 97.39 Neigh | 0.12215 | 0.12215 | 0.12215 | 0.0 | 0.45 Comm | 0.12325 | 0.12325 | 0.12325 | 0.0 | 0.46 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.00 Modify | 0.001421 | 0.001421 | 0.001421 | 0.0 | 0.01 Other | | 0.457 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134383 ave 134383 max 134383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134383 Ave neighs/atom = 1158.47 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 : 166265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166265 -19.634372 -19.634372 -12.142094 1.6811212 -0.12465922 -37.982745 -19.634372 0 166300 -19.635273 -19.635273 -0.2530746 0.83683807 1.9399291 -3.535991 -19.635273 0 166400 -19.635373 -19.635373 -0.019761181 -0.33310171 0.21204263 0.061775538 -19.635373 0 166500 -19.635375 -19.635375 -0.0015779249 0.087629629 -0.0020417443 -0.090321659 -19.635375 0 166600 -19.635375 -19.635375 0.0017497108 0.0027919459 0.0027291358 -0.0002719492 -19.635375 0 166685 -19.635375 -19.635375 -4.290498e-05 0.00053566806 -0.00049574653 -0.00016863647 -19.635375 0 Loop time of 8.0707 on 1 procs for 420 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6343715954 -19.6353754148 -19.6353754148 Force two-norm initial, final = 0.162475 5.82272e-06 Force max component initial, final = 0.159877 2.25351e-06 Final line search alpha, max atom move = 1 2.25351e-06 Iterations, force evaluations = 420 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7356 | 7.7356 | 7.7356 | 0.0 | 95.85 Neigh | 0.17751 | 0.17751 | 0.17751 | 0.0 | 2.20 Comm | 0.048505 | 0.048505 | 0.048505 | 0.0 | 0.60 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.01 Other | | 0.1085 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134392 ave 134392 max 134392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134392 Ave neighs/atom = 1158.55 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 : 166685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166685 -19.646277 -19.646277 -13.845418 1.1445769 -5.117742e-05 -42.680778 -19.646277 0 166700 -19.647314 -19.647314 1.3665834 -2.2581721 0.54259935 5.8153229 -19.647314 0 166800 -19.647565 -19.647565 -0.54826679 -0.9612891 0.56387648 -1.2473877 -19.647565 0 166900 -19.647571 -19.647571 -0.081980051 -0.024821418 0.018666787 -0.23978552 -19.647571 0 167000 -19.647571 -19.647571 -0.068868472 -0.0091877154 0.030451021 -0.22786872 -19.647571 0 167100 -19.647571 -19.647571 0.014069738 0.021181104 0.041286576 -0.020258466 -19.647571 0 167200 -19.647571 -19.647571 -0.0022910988 -0.002161108 -0.0041187143 -0.00059347407 -19.647571 0 167300 -19.647571 -19.647571 -0.00089473318 -0.0010558174 -0.00074563022 -0.00088275193 -19.647571 0 167351 -19.647571 -19.647571 3.139567e-05 8.1953892e-05 0.00017444925 -0.00016221613 -19.647571 0 Loop time of 16.4052 on 1 procs for 666 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6462773725 -19.6475712767 -19.6475712767 Force two-norm initial, final = 0.182429 2.19848e-06 Force max component initial, final = 0.179565 7.33583e-07 Final line search alpha, max atom move = 1 7.33583e-07 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.861 | 15.861 | 15.861 | 0.0 | 96.68 Neigh | 0.17192 | 0.17192 | 0.17192 | 0.0 | 1.05 Comm | 0.10442 | 0.10442 | 0.10442 | 0.0 | 0.64 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.01 Other | | 0.2664 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134504 ave 134504 max 134504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134504 Ave neighs/atom = 1159.52 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 : 167351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167351 -19.659821 -19.659821 -15.343195 0.31440027 0.29792476 -46.641909 -19.659821 0 167400 -19.661338 -19.661338 -1.3206562 -3.7720882 -8.1009311 7.9110508 -19.661338 0 167500 -19.661399 -19.661399 -0.52497726 -0.54155693 -1.3658926 0.33251774 -19.661399 0 167600 -19.6614 -19.6614 0.018488799 0.038554052 0.063179232 -0.046266886 -19.6614 0 167700 -19.661401 -19.661401 0.04733093 0.086089221 0.060343366 -0.0044397984 -19.661401 0 167800 -19.661401 -19.661401 0.0018464162 0.0067662985 -0.0032836515 0.0020566016 -19.661401 0 167900 -19.661401 -19.661401 0.00052214762 0.00055344287 0.00094894623 6.4053759e-05 -19.661401 0 168000 -19.661401 -19.661401 9.3985132e-05 -0.00031938055 5.7413738e-05 0.0005439222 -19.661401 0 168062 -19.661401 -19.661401 -1.5184739e-07 -2.7679693e-05 -4.1729892e-06 3.139714e-05 -19.661401 0 Loop time of 16.6394 on 1 procs for 711 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 = -19.6598212909 -19.6614009445 -19.6614009445 Force two-norm initial, final = 0.199271 5.43704e-07 Force max component initial, final = 0.196124 1.32026e-07 Final line search alpha, max atom move = 0.5 6.60129e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.188 | 16.188 | 16.188 | 0.0 | 97.28 Neigh | 0.11486 | 0.11486 | 0.11486 | 0.0 | 0.69 Comm | 0.076792 | 0.076792 | 0.076792 | 0.0 | 0.46 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.01 Other | | 0.259 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134616 ave 134616 max 134616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134616 Ave neighs/atom = 1160.48 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 : 168062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168062 -19.674761 -19.674761 -16.507482 -0.97026042 0.80521119 -49.357397 -19.674761 0 168100 -19.676406 -19.676406 -4.2059934 -3.5199378 -2.5701019 -6.5279406 -19.676406 0 168200 -19.676568 -19.676568 0.06949797 0.09104149 0.024406511 0.093045908 -19.676568 0 168300 -19.676572 -19.676572 -0.0023811178 0.03992648 -0.015352923 -0.03171691 -19.676572 0 168400 -19.676572 -19.676572 -0.0002725431 -0.00029796608 -4.7161215e-05 -0.00047250201 -19.676572 0 168500 -19.676572 -19.676572 0.00038876009 0.0012358799 0.00039770561 -0.0004673052 -19.676572 0 168600 -19.676572 -19.676572 6.3856639e-05 0.00016138793 2.7342035e-05 2.8399553e-06 -19.676572 0 168700 -19.676572 -19.676572 0.00015206599 0.00014805376 -1.6012623e-05 0.00032415683 -19.676572 0 168768 -19.676572 -19.676572 -3.745221e-09 -1.8865599e-08 -6.1998927e-08 6.9628864e-08 -19.676572 0 Loop time of 17.1967 on 1 procs for 706 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 = -19.6747614951 -19.6765715855 -19.6765715855 Force two-norm initial, final = 0.210906 2.30694e-08 Force max component initial, final = 0.20742 4.09111e-09 Final line search alpha, max atom move = 0.5 2.04556e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.706 | 16.706 | 16.706 | 0.0 | 97.15 Neigh | 0.13884 | 0.13884 | 0.13884 | 0.0 | 0.81 Comm | 0.093467 | 0.093467 | 0.093467 | 0.0 | 0.54 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.01 Other | | 0.2572 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134716 ave 134716 max 134716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134716 Ave neighs/atom = 1161.34 Neighbor list builds = 63 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 168768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168768 -19.690551 -19.690551 -17.025014 -2.7151957 1.6485873 -50.008432 -19.690551 0 168800 -19.692257 -19.692257 0.54850971 0.67867145 0.59992551 0.36693217 -19.692257 0 168900 -19.692444 -19.692444 0.96227225 0.76375379 0.92872572 1.1943372 -19.692444 0 169000 -19.692448 -19.692448 0.36397773 0.33701882 0.26293989 0.49197448 -19.692448 0 169100 -19.692449 -19.692449 0.031227705 0.087957393 0.12820859 -0.12248287 -19.692449 0 169200 -19.69245 -19.69245 0.17278249 0.10050457 0.25974275 0.15810015 -19.69245 0 169300 -19.69245 -19.69245 -0.10678921 -0.042641749 -0.16076723 -0.11695866 -19.69245 0 169400 -19.69245 -19.69245 0.032514909 0.025942033 0.036796472 0.03480622 -19.69245 0 169500 -19.69245 -19.69245 -0.0019782095 -0.0011485414 -0.0078924028 0.0031063157 -19.69245 0 169600 -19.69245 -19.69245 -0.00063256778 -0.0019431121 3.769211e-05 7.7166122e-06 -19.69245 0 169700 -19.69245 -19.69245 -3.982694e-05 -7.3657857e-05 -8.7525698e-05 4.1702735e-05 -19.69245 0 169800 -19.69245 -19.69245 -4.8718763e-07 2.2394698e-07 -2.0542971e-06 3.6878718e-07 -19.69245 0 169825 -19.69245 -19.69245 6.8055235e-10 5.6572163e-10 1.0222517e-09 4.5368371e-10 -19.69245 0 Loop time of 22.895 on 1 procs for 1057 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 = -19.6905512066 -19.6924501521 -19.6924501521 Force two-norm initial, final = 0.214023 6.35116e-10 Force max component initial, final = 0.210027 1.3038e-10 Final line search alpha, max atom move = 0.5 6.51901e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.111 | 22.111 | 22.111 | 0.0 | 96.57 Neigh | 0.35783 | 0.35783 | 0.35783 | 0.0 | 1.56 Comm | 0.11296 | 0.11296 | 0.11296 | 0.0 | 0.49 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.001353 | 0.001353 | 0.001353 | 0.0 | 0.01 Other | | 0.3118 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134861 ave 134861 max 134861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134861 Ave neighs/atom = 1162.59 Neighbor list builds = 103 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169825 -19.706176 -19.706176 -16.515293 -4.9277805 2.9510126 -47.56911 -19.706176 0 169900 -19.707903 -19.707903 -0.30478696 -0.4070108 -0.25745894 -0.24989116 -19.707903 0 170000 -19.707922 -19.707922 -0.10046993 0.066683833 -0.34173899 -0.026354647 -19.707922 0 170100 -19.707923 -19.707923 -0.099591521 -0.22260187 -0.12595452 0.049781825 -19.707923 0 170200 -19.707925 -19.707925 0.0091182662 -0.02860009 0.1897307 -0.13377581 -19.707925 0 170300 -19.707925 -19.707925 -0.0062567104 -0.0037173322 0.0092325389 -0.024285338 -19.707925 0 170400 -19.707925 -19.707925 -0.014448373 -0.013724768 -0.03284702 0.0032266685 -19.707925 0 170500 -19.707925 -19.707925 -0.0017893949 0.00030829081 -0.0045373392 -0.0011391363 -19.707925 0 170600 -19.707925 -19.707925 0.0040592264 0.013107873 -0.0056752786 0.0047450849 -19.707925 0 170700 -19.707925 -19.707925 0.0023657773 -0.00058112571 0.0044082748 0.0032701828 -19.707925 0 170707 -19.707925 -19.707925 -0.00088389514 -0.0027478041 0.00024007073 -0.00014395205 -19.707925 0 Loop time of 17.067 on 1 procs for 882 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7061762164 -19.7079248868 -19.7079248868 Force two-norm initial, final = 0.204612 1.33704e-05 Force max component initial, final = 0.199661 1.15258e-05 Final line search alpha, max atom move = 1 1.15258e-05 Iterations, force evaluations = 882 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.606 | 16.606 | 16.606 | 0.0 | 97.30 Neigh | 0.13633 | 0.13633 | 0.13633 | 0.0 | 0.80 Comm | 0.090467 | 0.090467 | 0.090467 | 0.0 | 0.53 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0011339 | 0.0011339 | 0.0011339 | 0.0 | 0.01 Other | | 0.2324 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134962 ave 134962 max 134962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134962 Ave neighs/atom = 1163.47 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 : 170707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170707 -19.72009 -19.72009 -14.519923 -7.4318536 4.8116825 -40.939599 -19.72009 0 170800 -19.721377 -19.721377 -0.095612244 -0.067844667 -0.15137772 -0.067614347 -19.721377 0 170900 -19.721407 -19.721407 -0.064033652 -0.034840605 -0.014224383 -0.14303597 -19.721407 0 171000 -19.721408 -19.721408 -0.0064526333 -0.050707841 0.0091565794 0.022193361 -19.721408 0 171100 -19.721408 -19.721408 3.3026324e-06 1.1114109e-05 -0.0021910316 0.0021898254 -19.721408 0 171200 -19.721408 -19.721408 0.00028226866 0.00014399855 0.00051936854 0.00018343889 -19.721408 0 171264 -19.721408 -19.721408 0.00011725841 0.0001358487 0.00016161954 5.4306985e-05 -19.721408 0 Loop time of 15.8269 on 1 procs for 557 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7200895187 -19.7214079776 -19.7214079776 Force two-norm initial, final = 0.178802 9.43367e-07 Force max component initial, final = 0.171739 6.77611e-07 Final line search alpha, max atom move = 1 6.77611e-07 Iterations, force evaluations = 557 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.365 | 15.365 | 15.365 | 0.0 | 97.08 Neigh | 0.14894 | 0.14894 | 0.14894 | 0.0 | 0.94 Comm | 0.092885 | 0.092885 | 0.092885 | 0.0 | 0.59 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.00 Other | | 0.2189 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13943 ave 13943 max 13943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135141 ave 135141 max 135141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135141 Ave neighs/atom = 1165.01 Neighbor list builds = 67 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 171264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171264 -19.730437 -19.730437 -10.707036 -9.6964952 7.1519064 -29.576518 -19.730437 0 171300 -19.7311 -19.7311 -0.31943557 -1.145222 -0.58945784 0.77637318 -19.7311 0 171400 -19.731155 -19.731155 -0.54630713 -0.74326054 -0.67609296 -0.21956789 -19.731155 0 171500 -19.731157 -19.731157 -0.048674853 -0.1100113 -0.040939038 0.0049257756 -19.731157 0 171600 -19.731158 -19.731158 -0.13766199 -0.14439846 -0.1263869 -0.14220062 -19.731158 0 171700 -19.73116 -19.73116 -0.066283146 -0.083539831 -0.0063628396 -0.10894677 -19.73116 0 171800 -19.73116 -19.73116 0.00062342984 0.00010547164 0.0044165896 -0.0026517717 -19.73116 0 171900 -19.73116 -19.73116 0.0049347677 0.00598672 0.0039808148 0.0048367683 -19.73116 0 172000 -19.73116 -19.73116 -1.1098419e-05 -6.3340819e-05 -0.00012586888 0.00015591445 -19.73116 0 172100 -19.73116 -19.73116 -2.0765368e-05 -5.6049303e-05 7.5900142e-05 -8.2146942e-05 -19.73116 0 172200 -19.73116 -19.73116 4.085723e-07 6.8776148e-07 -1.5954963e-07 6.9750504e-07 -19.73116 0 172300 -19.73116 -19.73116 -1.1260785e-08 -1.5845341e-08 -6.3395511e-09 -1.1597462e-08 -19.73116 0 172359 -19.73116 -19.73116 -7.1043388e-10 -4.0198259e-10 -3.7542345e-10 -1.3538956e-09 -19.73116 0 Loop time of 25.5838 on 1 procs for 1095 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7304366345 -19.731159843 -19.731159843 Force two-norm initial, final = 0.136197 8.37447e-12 Force max component initial, final = 0.124014 5.67737e-12 Final line search alpha, max atom move = 1 5.67737e-12 Iterations, force evaluations = 1095 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.971 | 24.971 | 24.971 | 0.0 | 97.60 Neigh | 0.1081 | 0.1081 | 0.1081 | 0.0 | 0.42 Comm | 0.17388 | 0.17388 | 0.17388 | 0.0 | 0.68 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0014465 | 0.0014465 | 0.0014465 | 0.0 | 0.01 Other | | 0.3291 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135182 ave 135182 max 135182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135182 Ave neighs/atom = 1165.36 Neighbor list builds = 43 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 : 172359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172359 -19.735753 -19.735753 -5.4447338 -11.26466 9.6278398 -14.697381 -19.735753 0 172400 -19.735958 -19.735958 -0.374676 0.79773612 -3.241776 1.3200119 -19.735958 0 172500 -19.735986 -19.735986 -0.081474166 -0.0046588532 -0.15466935 -0.085094291 -19.735986 0 172600 -19.735988 -19.735988 -0.25944705 -0.29620749 -0.17696227 -0.30517139 -19.735988 0 172700 -19.735989 -19.735989 0.010126541 0.023622241 0.011309652 -0.0045522689 -19.735989 0 172800 -19.735989 -19.735989 -0.0071399328 -0.028856217 -0.036060994 0.043497412 -19.735989 0 172900 -19.735989 -19.735989 0.010944687 0.010015649 0.0084311248 0.014387288 -19.735989 0 173000 -19.735989 -19.735989 0.00011297122 0.00050383905 0.00039164535 -0.00055657075 -19.735989 0 173100 -19.735989 -19.735989 2.7019049e-05 4.8898074e-05 4.8888491e-05 -1.6729419e-05 -19.735989 0 173200 -19.735989 -19.735989 -2.6773515e-06 -8.9052091e-08 -4.080727e-06 -3.8622755e-06 -19.735989 0 173300 -19.735989 -19.735989 -1.1497577e-07 -1.9546082e-07 -1.8852091e-07 3.9054414e-08 -19.735989 0 173327 -19.735989 -19.735989 -9.6309122e-09 -7.0879308e-09 -1.3064402e-08 -8.7404035e-09 -19.735989 0 Loop time of 19.661 on 1 procs for 968 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7357528072 -19.7359885775 -19.7359885775 Force two-norm initial, final = 0.088632 8.85775e-11 Force max component initial, final = 0.061606 5.47404e-11 Final line search alpha, max atom move = 1 5.47404e-11 Iterations, force evaluations = 968 1931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.2 | 19.2 | 19.2 | 0.0 | 97.66 Neigh | 0.094799 | 0.094799 | 0.094799 | 0.0 | 0.48 Comm | 0.10875 | 0.10875 | 0.10875 | 0.0 | 0.55 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.01 Other | | 0.2554 | | | 1.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135170 ave 135170 max 135170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135170 Ave neighs/atom = 1165.26 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173327 -19.735802 -19.735802 0.17830131 -11.751763 11.547963 0.73870372 -19.735802 0 173400 -19.735862 -19.735862 0.15927223 0.58960239 0.31282554 -0.42461124 -19.735862 0 173500 -19.735863 -19.735863 -0.10919614 -0.061119003 -0.28606508 0.019595672 -19.735863 0 173600 -19.735864 -19.735864 -0.16633238 -0.21901367 -0.089295877 -0.19068758 -19.735864 0 173700 -19.735864 -19.735864 -0.0096495539 0.0036658377 -0.0063622847 -0.026252215 -19.735864 0 173800 -19.735865 -19.735865 0.00029288811 0.000924291 0.0044327509 -0.0044783776 -19.735865 0 173900 -19.735865 -19.735865 -0.0051498203 0.0051215778 -0.0024850854 -0.018085953 -19.735865 0 174000 -19.735865 -19.735865 -0.00040195502 -0.00041577551 -0.00087453467 8.4445137e-05 -19.735865 0 174033 -19.735865 -19.735865 6.5377212e-07 2.2000552e-06 5.7135634e-08 -2.9587443e-07 -19.735865 0 Loop time of 16.088 on 1 procs for 706 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 = -19.735802432 -19.7358647407 -19.7358647407 Force two-norm initial, final = 0.0694732 1.94788e-07 Force max component initial, final = 0.0492513 4.16108e-08 Final line search alpha, max atom move = 0.5 2.08054e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.765 | 15.765 | 15.765 | 0.0 | 97.99 Neigh | 0.012806 | 0.012806 | 0.012806 | 0.0 | 0.08 Comm | 0.1086 | 0.1086 | 0.1086 | 0.0 | 0.68 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.01 Other | | 0.2007 | | | 1.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135168 ave 135168 max 135168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135168 Ave neighs/atom = 1165.24 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 : 174033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174033 -19.730655 -19.730655 6.115125 1.1356825 0.66165583 16.548037 -19.730655 0 174100 -19.730838 -19.730838 0.36880743 0.071334769 0.97252437 0.06256315 -19.730838 0 174200 -19.730843 -19.730843 0.31146535 1.1902186 -0.19008893 -0.065733656 -19.730843 0 174300 -19.730845 -19.730845 0.097653216 0.086132854 0.38201525 -0.17518845 -19.730845 0 174400 -19.730846 -19.730846 -0.083748992 -0.11932831 -0.085118967 -0.046799701 -19.730846 0 174500 -19.730846 -19.730846 0.010664126 0.0044908572 0.0026858492 0.02481567 -19.730846 0 174600 -19.730846 -19.730846 -0.0002980519 -0.0012487473 -0.002723998 0.0030785896 -19.730846 0 174700 -19.730846 -19.730846 0.002382376 0.0063887386 0.0024846165 -0.001726227 -19.730846 0 174800 -19.730846 -19.730846 -0.00071531888 -0.00028451132 -0.0011649541 -0.00069649125 -19.730846 0 174900 -19.730846 -19.730846 -0.00012621967 -0.00015600778 6.6481764e-05 -0.00028913299 -19.730846 0 175000 -19.730846 -19.730846 -4.0982133e-05 -0.00013602599 -0.00018106444 0.00019414403 -19.730846 0 175090 -19.730846 -19.730846 -1.8173771e-07 -3.7003339e-07 1.3805672e-07 -3.1323644e-07 -19.730846 0 Loop time of 25.7097 on 1 procs for 1057 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 = -19.730654852 -19.7308460667 -19.7308460667 Force two-norm initial, final = 0.0709342 1.24956e-07 Force max component initial, final = 0.0693525 3.05178e-08 Final line search alpha, max atom move = 0.5 1.52589e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.172 | 25.172 | 25.172 | 0.0 | 97.91 Neigh | 0.044019 | 0.044019 | 0.044019 | 0.0 | 0.17 Comm | 0.13993 | 0.13993 | 0.13993 | 0.0 | 0.54 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.00 Modify | 0.0014575 | 0.0014575 | 0.0014575 | 0.0 | 0.01 Other | | 0.3518 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135088 ave 135088 max 135088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135088 Ave neighs/atom = 1164.55 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 : 175090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175090 -19.725717 -19.725717 5.9489793 -10.326755 11.51082 16.662873 -19.725717 0 175100 -19.725868 -19.725868 -0.83651304 -1.813351 0.29554327 -0.99173139 -19.725868 0 175200 -19.725928 -19.725928 0.22788639 0.34774554 0.17053874 0.1653749 -19.725928 0 175300 -19.725929 -19.725929 -0.12511804 -0.090894909 -0.12361386 -0.16084536 -19.725929 0 175400 -19.72593 -19.72593 0.016086781 -0.0003373181 -0.07120932 0.11980698 -19.72593 0 175500 -19.725931 -19.725931 -0.0091776972 0.0069507223 -0.018561569 -0.015922245 -19.725931 0 175600 -19.725931 -19.725931 0.00047205876 -0.0019255896 0.0039778724 -0.0006361066 -19.725931 0 175700 -19.725931 -19.725931 -0.0015958946 -0.0015202716 -0.0020162206 -0.0012511915 -19.725931 0 175800 -19.725931 -19.725931 8.1584208e-08 2.3681731e-07 2.511606e-05 -2.5108124e-05 -19.725931 0 175816 -19.725931 -19.725931 -4.5134969e-07 -1.3615935e-05 9.7581785e-06 2.5037075e-06 -19.725931 0 Loop time of 18.2386 on 1 procs for 726 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 = -19.725717071 -19.7259305396 -19.7259305396 Force two-norm initial, final = 0.0963699 4.00951e-07 Force max component initial, final = 0.0698451 7.86125e-08 Final line search alpha, max atom move = 0.5 3.93063e-08 Iterations, force evaluations = 726 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.864 | 17.864 | 17.864 | 0.0 | 97.94 Neigh | 0.039814 | 0.039814 | 0.039814 | 0.0 | 0.22 Comm | 0.077315 | 0.077315 | 0.077315 | 0.0 | 0.42 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.01 Other | | 0.2564 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135092 ave 135092 max 135092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135092 Ave neighs/atom = 1164.59 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 : 175816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175816 -19.718776 -19.718776 8.400324 -9.1555174 11.075308 23.281181 -19.718776 0 175900 -19.719132 -19.719132 -0.10909769 -0.10151419 -0.18815758 -0.037621296 -19.719132 0 176000 -19.719141 -19.719141 0.0049825946 0.022921221 -0.0014846863 -0.0064887509 -19.719141 0 176100 -19.719141 -19.719141 0.013553767 0.021205574 0.024192373 -0.0047366455 -19.719141 0 176200 -19.719141 -19.719141 0.0011438199 -0.0025930434 -4.2728726e-05 0.0060672318 -19.719141 0 176300 -19.719141 -19.719141 0.0013459849 0.00056539311 0.00030563262 0.0031669289 -19.719141 0 176400 -19.719141 -19.719141 0.0017483052 0.0015664538 0.0018667362 0.0018117255 -19.719141 0 176478 -19.719141 -19.719141 -1.9279016e-05 -0.00022197966 -0.00041807407 0.00058221669 -19.719141 0 Loop time of 14.699 on 1 procs for 662 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7187763404 -19.7191408512 -19.7191408512 Force two-norm initial, final = 0.116285 3.19596e-06 Force max component initial, final = 0.0976024 2.4407e-06 Final line search alpha, max atom move = 1 2.4407e-06 Iterations, force evaluations = 662 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.328 | 14.328 | 14.328 | 0.0 | 97.47 Neigh | 0.081102 | 0.081102 | 0.081102 | 0.0 | 0.55 Comm | 0.086205 | 0.086205 | 0.086205 | 0.0 | 0.59 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.00 Modify | 0.0008564 | 0.0008564 | 0.0008564 | 0.0 | 0.01 Other | | 0.2031 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135021 ave 135021 max 135021 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135021 Ave neighs/atom = 1163.97 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 : 176478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176478 -19.711479 -19.711479 9.1046132 -7.6862799 9.8902522 25.109867 -19.711479 0 176500 -19.711832 -19.711832 -1.3496599 -2.0709657 -1.4709403 -0.50707372 -19.711832 0 176600 -19.711889 -19.711889 0.0040854731 -0.052083271 0.028647238 0.035692453 -19.711889 0 176700 -19.711889 -19.711889 0.038062412 0.050699873 0.030918162 0.0325692 -19.711889 0 176800 -19.711889 -19.711889 0.02980349 0.03634185 0.038183773 0.014884847 -19.711889 0 176900 -19.71189 -19.71189 -0.00017890267 0.001080169 0.0012011228 -0.0028179998 -19.71189 0 177000 -19.71189 -19.71189 0.00027035016 0.0010380895 0.00064825161 -0.00087529063 -19.71189 0 177100 -19.71189 -19.71189 0.00089092581 0.0011729908 0.00075019909 0.00074958759 -19.71189 0 177184 -19.71189 -19.71189 -5.3066781e-09 -3.544016e-07 2.5045635e-07 8.8025209e-08 -19.71189 0 Loop time of 16.2051 on 1 procs for 706 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 = -19.7114793521 -19.7118899106 -19.7118899106 Force two-norm initial, final = 0.119429 5.87679e-08 Force max component initial, final = 0.105293 1.28715e-08 Final line search alpha, max atom move = 0.5 6.43574e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.815 | 15.815 | 15.815 | 0.0 | 97.59 Neigh | 0.068869 | 0.068869 | 0.068869 | 0.0 | 0.42 Comm | 0.088858 | 0.088858 | 0.088858 | 0.0 | 0.55 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.01 Other | | 0.2308 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134989 ave 134989 max 134989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134989 Ave neighs/atom = 1163.7 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 : 177184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177184 -19.704807 -19.704807 8.4861798 -6.1795161 8.2126461 23.425409 -19.704807 0 177200 -19.705093 -19.705093 0.98359804 1.0954789 1.5586616 0.29665356 -19.705093 0 177300 -19.705162 -19.705162 -0.16832429 -0.22051833 -0.17527728 -0.10917725 -19.705162 0 177400 -19.705163 -19.705163 0.069764747 0.075405145 0.055145621 0.078743474 -19.705163 0 177500 -19.705163 -19.705163 -0.00057240543 0.00061185157 -0.034474512 0.032145445 -19.705163 0 177600 -19.705163 -19.705163 0.02039873 0.038018341 0.0038146317 0.019363218 -19.705163 0 177700 -19.705163 -19.705163 2.3093311e-05 -6.6608742e-05 1.0704076e-05 0.0001251846 -19.705163 0 177794 -19.705163 -19.705163 1.044075e-05 1.1856874e-05 2.7031918e-05 -7.5665414e-06 -19.705163 0 Loop time of 17.838 on 1 procs for 610 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7048072908 -19.7051627928 -19.7051627928 Force two-norm initial, final = 0.108965 1.41703e-07 Force max component initial, final = 0.0982539 1.13401e-07 Final line search alpha, max atom move = 1 1.13401e-07 Iterations, force evaluations = 610 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.381 | 17.381 | 17.381 | 0.0 | 97.44 Neigh | 0.086244 | 0.086244 | 0.086244 | 0.0 | 0.48 Comm | 0.06866 | 0.06866 | 0.06866 | 0.0 | 0.38 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.00 Other | | 0.3006 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134889 ave 134889 max 134889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134889 Ave neighs/atom = 1162.84 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 : 177794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177794 -19.699309 -19.699309 7.0815892 -4.6773376 6.3605829 19.561522 -19.699309 0 177800 -19.699477 -19.699477 -3.236602 -10.245913 -3.3661147 3.9022216 -19.699477 0 177900 -19.699558 -19.699558 -0.047721009 -0.12713876 -0.11641502 0.10039076 -19.699558 0 178000 -19.699559 -19.699559 -0.012331439 -0.013791022 -0.01342343 -0.0097798652 -19.699559 0 178100 -19.699559 -19.699559 -0.007910394 -0.0033159688 -0.003062059 -0.017353154 -19.699559 0 178155 -19.699559 -19.699559 8.6190304e-05 5.1212225e-05 0.0001215902 8.5768483e-05 -19.699559 0 Loop time of 8.79062 on 1 procs for 361 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 = -19.6993087863 -19.6995591446 -19.6995591446 Force two-norm initial, final = 0.0899097 1.56088e-06 Force max component initial, final = 0.082067 5.10195e-07 Final line search alpha, max atom move = 0.5 2.55097e-07 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4513 | 8.4513 | 8.4513 | 0.0 | 96.14 Neigh | 0.12193 | 0.12193 | 0.12193 | 0.0 | 1.39 Comm | 0.089088 | 0.089088 | 0.089088 | 0.0 | 1.01 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.01 Other | | 0.1277 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134814 ave 134814 max 134814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134814 Ave neighs/atom = 1162.19 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178155 -19.69527 -19.69527 5.216679 -3.2638323 4.4745583 14.439311 -19.69527 0 178200 -19.695403 -19.695403 -0.80029297 0.87597267 -2.3016311 -0.97522049 -19.695403 0 178300 -19.695411 -19.695411 -0.0057322389 -0.0041287793 0.028721842 -0.04178978 -19.695411 0 178400 -19.695411 -19.695411 -0.0073370288 -0.0077234673 -0.0001418251 -0.014145794 -19.695411 0 178500 -19.695411 -19.695411 -0.015349932 -0.029373513 -0.0062339037 -0.01044238 -19.695411 0 178600 -19.695411 -19.695411 -0.021640141 -0.0062299836 -0.03701731 -0.021673128 -19.695411 0 178700 -19.695411 -19.695411 -0.0057071412 -0.0064592347 0.00051867659 -0.011180866 -19.695411 0 178800 -19.695411 -19.695411 -0.00055383462 -0.0017352868 -0.0022908424 0.0023646253 -19.695411 0 178900 -19.695411 -19.695411 -0.00053513701 0.00094144586 0.0016487627 -0.0041956196 -19.695411 0 179000 -19.695411 -19.695411 -0.0001336416 -0.00012772426 -0.00013059797 -0.00014260256 -19.695411 0 179004 -19.695411 -19.695411 9.6943778e-05 1.4923047e-05 0.00037529035 -9.9382061e-05 -19.695411 0 Loop time of 16.905 on 1 procs for 849 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6952697995 -19.6954108017 -19.6954108017 Force two-norm initial, final = 0.0659622 1.68763e-06 Force max component initial, final = 0.06059 1.57499e-06 Final line search alpha, max atom move = 1 1.57499e-06 Iterations, force evaluations = 849 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.547 | 16.547 | 16.547 | 0.0 | 97.88 Neigh | 0.046473 | 0.046473 | 0.046473 | 0.0 | 0.27 Comm | 0.083318 | 0.083318 | 0.083318 | 0.0 | 0.49 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.01 Other | | 0.2267 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134723 ave 134723 max 134723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134723 Ave neighs/atom = 1161.41 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 : 179004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179004 -19.692831 -19.692831 3.1890425 -1.8856086 2.6624705 8.7902655 -19.692831 0 179100 -19.692888 -19.692888 -0.13064421 -0.1528586 -0.11744559 -0.12162844 -19.692888 0 179200 -19.692888 -19.692888 -0.01797154 -0.014230609 -0.012096506 -0.027587504 -19.692888 0 179300 -19.692888 -19.692888 0.0007076339 -0.0012983651 0.0012151143 0.0022061525 -19.692888 0 179400 -19.692888 -19.692888 0.00036767683 0.0013289151 0.0020893498 -0.0023152345 -19.692888 0 179421 -19.692888 -19.692888 0.00017102112 0.00027380946 0.00025550739 -1.6253484e-05 -19.692888 0 Loop time of 10.9054 on 1 procs for 417 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6928310448 -19.6928880569 -19.6928880569 Force two-norm initial, final = 0.040051 1.78906e-06 Force max component initial, final = 0.0368913 1.14927e-06 Final line search alpha, max atom move = 1 1.14927e-06 Iterations, force evaluations = 417 831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.696 | 10.696 | 10.696 | 0.0 | 98.08 Neigh | 0.026632 | 0.026632 | 0.026632 | 0.0 | 0.24 Comm | 0.060337 | 0.060337 | 0.060337 | 0.0 | 0.55 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.01 Other | | 0.1219 | | | 1.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134735 ave 134735 max 134735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134735 Ave neighs/atom = 1161.51 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 : 179421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179421 -19.692053 -19.692053 1.0445678 -0.57885783 0.84895723 2.8636041 -19.692053 0 179500 -19.692065 -19.692065 0.023541597 0.026619194 -0.069776671 0.11378227 -19.692065 0 179600 -19.692066 -19.692066 -0.13550239 -0.14302604 -0.18384886 -0.079632287 -19.692066 0 179700 -19.692066 -19.692066 -0.021330358 -0.076053618 -0.052094623 0.064157166 -19.692066 0 179800 -19.692066 -19.692066 -0.00044032322 -0.0012469895 0.00072937267 -0.00080335285 -19.692066 0 179900 -19.692066 -19.692066 -0.0042977317 -0.003832375 -0.0083939762 -0.00066684384 -19.692066 0 180000 -19.692066 -19.692066 -2.0894001e-05 -3.2712054e-06 -4.8175606e-05 -1.1235193e-05 -19.692066 0 180100 -19.692066 -19.692066 -7.605348e-05 -5.9284652e-05 -0.00025183629 8.2960499e-05 -19.692066 0 180127 -19.692066 -19.692066 -3.448849e-09 -5.487275e-07 4.4928869e-07 8.9092261e-08 -19.692066 0 Loop time of 14.0306 on 1 procs for 706 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 = -19.6920534597 -19.6920661666 -19.6920661666 Force two-norm initial, final = 0.0132396 3.03866e-08 Force max component initial, final = 0.0120192 6.05272e-09 Final line search alpha, max atom move = 0.5 3.02636e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.668 | 13.668 | 13.668 | 0.0 | 97.41 Neigh | 0.048623 | 0.048623 | 0.048623 | 0.0 | 0.35 Comm | 0.068622 | 0.068622 | 0.068622 | 0.0 | 0.49 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.00 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.01 Other | | 0.2445 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134724 ave 134724 max 134724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134724 Ave neighs/atom = 1161.41 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 : 180127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180127 -19.692952 -19.692952 -1.0598883 0.65851399 -0.85167758 -2.9865012 -19.692952 0 180200 -19.692965 -19.692965 -0.043522169 -0.025555814 -0.13274066 0.027729969 -19.692965 0 180300 -19.692965 -19.692965 -0.056441497 -0.21320803 -0.071141012 0.11502455 -19.692965 0 180400 -19.692965 -19.692965 -0.012954258 0.02718399 -0.010967178 -0.055079587 -19.692965 0 180500 -19.692966 -19.692966 0.00046372751 0.16718215 -0.025371262 -0.14041971 -19.692966 0 180600 -19.692966 -19.692966 0.003385053 0.0026237166 0.0041452177 0.0033862248 -19.692966 0 180700 -19.692966 -19.692966 -1.4809212e-05 -1.4392391e-05 -3.332223e-05 3.2869857e-06 -19.692966 0 180800 -19.692966 -19.692966 6.9145078e-06 4.5724193e-06 8.2301955e-06 7.9409086e-06 -19.692966 0 180839 -19.692966 -19.692966 4.0447114e-08 4.0286834e-08 4.034982e-08 4.0704689e-08 -19.692966 0 Loop time of 14.3412 on 1 procs for 712 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 = -19.6929522261 -19.6929655724 -19.6929655724 Force two-norm initial, final = 0.0137817 4.43145e-10 Force max component initial, final = 0.0125354 1.70853e-10 Final line search alpha, max atom move = 0.5 8.54266e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.065 | 14.065 | 14.065 | 0.0 | 98.07 Neigh | 0.017467 | 0.017467 | 0.017467 | 0.0 | 0.12 Comm | 0.069103 | 0.069103 | 0.069103 | 0.0 | 0.48 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.01 Other | | 0.1886 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134732 ave 134732 max 134732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134732 Ave neighs/atom = 1161.48 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 : 180839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180839 -19.695507 -19.695507 -3.0763402 1.9368927 -2.5506813 -8.6152321 -19.695507 0 180900 -19.695562 -19.695562 -0.043199928 0.21268401 -0.42170202 0.079418226 -19.695562 0 181000 -19.695564 -19.695564 0.13192164 0.13773869 0.022676551 0.23534969 -19.695564 0 181100 -19.695564 -19.695564 -0.05951722 -0.069588535 -0.049755673 -0.059207452 -19.695564 0 181200 -19.695564 -19.695564 5.3469528e-05 -6.5970737e-08 4.9471366e-05 0.00011100319 -19.695564 0 181300 -19.695564 -19.695564 2.6189072e-05 5.8251525e-05 1.1138182e-06 1.9201872e-05 -19.695564 0 181400 -19.695564 -19.695564 -3.2478209e-07 1.2619739e-06 -1.2026806e-06 -1.0336395e-06 -19.695564 0 181409 -19.695564 -19.695564 -7.7386043e-07 -2.9116676e-07 -1.3916791e-06 -6.3873546e-07 -19.695564 0 Loop time of 11.5748 on 1 procs for 570 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6955065694 -19.6955643173 -19.6955643173 Force two-norm initial, final = 0.0392571 7.06538e-09 Force max component initial, final = 0.0361601 5.8407e-09 Final line search alpha, max atom move = 1 5.8407e-09 Iterations, force evaluations = 570 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.327 | 11.327 | 11.327 | 0.0 | 97.86 Neigh | 0.03506 | 0.03506 | 0.03506 | 0.0 | 0.30 Comm | 0.056695 | 0.056695 | 0.056695 | 0.0 | 0.49 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.01 Other | | 0.1554 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134710 ave 134710 max 134710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134710 Ave neighs/atom = 1161.29 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 : 181409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181409 -19.699644 -19.699644 -4.9836493 3.1059729 -4.2240376 -13.832883 -19.699644 0 181500 -19.699779 -19.699779 -0.16143878 -0.44409331 0.021911907 -0.06213494 -19.699779 0 181600 -19.699782 -19.699782 -0.10929407 0.12907187 -0.37125989 -0.085694202 -19.699782 0 181700 -19.699783 -19.699783 0.094144662 -0.0017006632 0.16000806 0.12412659 -19.699783 0 181800 -19.699783 -19.699783 -0.06197267 -0.15043847 -0.046584149 0.011104607 -19.699783 0 181900 -19.699783 -19.699783 -0.0020856264 -0.017549293 -0.003533589 0.014826003 -19.699783 0 182000 -19.699783 -19.699783 -0.0006146192 -0.0042315761 -0.0039331129 0.0063208314 -19.699783 0 182100 -19.699783 -19.699783 -2.9056702e-05 -0.00015662322 -0.00083091272 0.00090036583 -19.699783 0 182128 -19.699783 -19.699783 3.1774148e-06 4.9226479e-06 -3.5422236e-06 8.15182e-06 -19.699783 0 Loop time of 17.1984 on 1 procs for 719 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 = -19.6996443968 -19.6997833177 -19.6997833177 Force two-norm initial, final = 0.0630874 9.02675e-07 Force max component initial, final = 0.0580541 1.72292e-07 Final line search alpha, max atom move = 0.5 8.6146e-08 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.799 | 16.799 | 16.799 | 0.0 | 97.68 Neigh | 0.050814 | 0.050814 | 0.050814 | 0.0 | 0.30 Comm | 0.09278 | 0.09278 | 0.09278 | 0.0 | 0.54 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.01 Other | | 0.2548 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134796 ave 134796 max 134796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134796 Ave neighs/atom = 1162.03 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 : 182128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182128 -19.705207 -19.705207 -6.5897923 4.3621403 -5.8344035 -18.297114 -19.705207 0 182200 -19.705446 -19.705446 0.3141172 1.2009016 -0.18163065 -0.076919343 -19.705446 0 182300 -19.705448 -19.705448 0.032030602 -0.024099596 0.049895618 0.070295782 -19.705448 0 182400 -19.705448 -19.705448 0.0089936308 0.049488781 -0.13702021 0.11451232 -19.705448 0 182500 -19.705449 -19.705449 -0.0028650445 -0.028324623 -0.0024903394 0.022219829 -19.705449 0 182600 -19.705449 -19.705449 -0.010765373 -0.0096418115 -0.007679963 -0.014974346 -19.705449 0 182700 -19.705449 -19.705449 -0.001908382 0.00030754474 -0.00066504005 -0.0053676508 -19.705449 0 182800 -19.705449 -19.705449 -0.0039257768 -0.0041736209 -0.0038827136 -0.0037209959 -19.705449 0 182900 -19.705449 -19.705449 0.00056579403 0.0017448011 0.00048208838 -0.0005295074 -19.705449 0 183000 -19.705449 -19.705449 -0.0001782524 -0.00016410282 -0.00019481193 -0.00017584246 -19.705449 0 183100 -19.705449 -19.705449 -4.3285432e-06 -3.6656867e-05 3.3196423e-06 2.0351595e-05 -19.705449 0 183132 -19.705449 -19.705449 -9.2463038e-06 -1.6087562e-05 -6.4207519e-06 -5.2305972e-06 -19.705449 0 Loop time of 20.8604 on 1 procs for 1004 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7052074387 -19.7054485672 -19.7054485672 Force two-norm initial, final = 0.0839341 7.67673e-08 Force max component initial, final = 0.0767778 6.74874e-08 Final line search alpha, max atom move = 1 6.74874e-08 Iterations, force evaluations = 1004 2007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.408 | 20.408 | 20.408 | 0.0 | 97.83 Neigh | 0.04548 | 0.04548 | 0.04548 | 0.0 | 0.22 Comm | 0.10261 | 0.10261 | 0.10261 | 0.0 | 0.49 Output | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.00 Modify | 0.0013046 | 0.0013046 | 0.0013046 | 0.0 | 0.01 Other | | 0.3023 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134818 ave 134818 max 134818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134818 Ave neighs/atom = 1162.22 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 : 183132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183132 -19.711884 -19.711884 -7.748122 5.6304923 -7.3901219 -21.484737 -19.711884 0 183200 -19.712208 -19.712208 -0.84060135 -1.0248088 0.030405329 -1.5274006 -19.712208 0 183300 -19.712215 -19.712215 -0.16324192 -0.29894314 -0.075919617 -0.114863 -19.712215 0 183400 -19.712217 -19.712217 -0.090831874 -0.10506913 -0.10810641 -0.059320083 -19.712217 0 183500 -19.712219 -19.712219 0.040212784 0.034409544 0.028086957 0.05814185 -19.712219 0 183600 -19.71222 -19.71222 -0.021053108 -0.028396662 -0.027772926 -0.0069897354 -19.71222 0 183700 -19.71222 -19.71222 -0.0079306227 -0.0016595397 -0.0011657029 -0.020966626 -19.71222 0 183800 -19.71222 -19.71222 0.0002056366 0.00023874209 0.00020560762 0.00017256008 -19.71222 0 183838 -19.71222 -19.71222 1.4219899e-08 1.1940245e-05 -1.2345675e-05 4.480897e-07 -19.71222 0 Loop time of 14.6609 on 1 procs for 706 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 = -19.7118835057 -19.7122198555 -19.7122198555 Force two-norm initial, final = 0.0997106 1.93407e-07 Force max component initial, final = 0.0901351 5.17848e-08 Final line search alpha, max atom move = 0.5 2.58924e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.3 | 14.3 | 14.3 | 0.0 | 97.54 Neigh | 0.089865 | 0.089865 | 0.089865 | 0.0 | 0.61 Comm | 0.074342 | 0.074342 | 0.074342 | 0.0 | 0.51 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.01 Other | | 0.1959 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134836 ave 134836 max 134836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134836 Ave neighs/atom = 1162.38 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183838 -19.719103 -19.719103 -8.1836024 6.9788098 -8.8145387 -22.715078 -19.719103 0 183900 -19.719474 -19.719474 -0.14692107 -0.065903474 -0.086553268 -0.28830648 -19.719474 0 184000 -19.719485 -19.719485 0.017083916 -0.051021742 -0.012969505 0.11524299 -19.719485 0 184100 -19.719486 -19.719486 0.02691834 0.095796125 -0.0025583557 -0.01248275 -19.719486 0 184200 -19.719486 -19.719486 0.014697967 -0.021002797 0.040909517 0.024187181 -19.719486 0 184300 -19.719486 -19.719486 -0.011169821 -0.0012064737 -0.024294704 -0.0080082857 -19.719486 0 184400 -19.719486 -19.719486 -0.00052369287 -0.00027521203 -0.00043410972 -0.00086175685 -19.719486 0 184461 -19.719486 -19.719486 -7.0004039e-06 3.5453468e-07 -9.429794e-06 -1.1925952e-05 -19.719486 0 Loop time of 13.1321 on 1 procs for 623 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 = -19.7191031373 -19.7194860186 -19.7194860186 Force two-norm initial, final = 0.107885 8.49367e-08 Force max component initial, final = 0.0952739 5.00238e-08 Final line search alpha, max atom move = 0.5 2.50119e-08 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.752 | 12.752 | 12.752 | 0.0 | 97.11 Neigh | 0.13196 | 0.13196 | 0.13196 | 0.0 | 1.00 Comm | 0.080938 | 0.080938 | 0.080938 | 0.0 | 0.62 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.00 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.01 Other | | 0.1661 | | | 1.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134952 ave 134952 max 134952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134952 Ave neighs/atom = 1163.38 Neighbor list builds = 43 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184461 -19.725905 -19.725905 -7.5254813 8.396068 -10.009369 -20.963143 -19.725905 0 184500 -19.726203 -19.726203 -4.3197614 0.22255168 -3.5949755 -9.5868605 -19.726203 0 184600 -19.726238 -19.726238 0.29439983 0.10479227 0.081369684 0.69703753 -19.726238 0 184700 -19.726239 -19.726239 0.059369255 0.054142511 -0.08924922 0.21321447 -19.726239 0 184800 -19.72624 -19.72624 -0.035349455 0.030939906 0.07859954 -0.21558781 -19.72624 0 184900 -19.726242 -19.726242 -0.04628429 -0.083577968 0.0037497009 -0.059024602 -19.726242 0 185000 -19.726242 -19.726242 -0.009745609 0.0052686098 -0.033551202 -0.0009542351 -19.726242 0 185100 -19.726242 -19.726242 -0.012181558 -0.02232461 0.0057960755 -0.020016141 -19.726242 0 185200 -19.726242 -19.726242 -0.0027690715 -0.0037558685 -0.0016077302 -0.0029436157 -19.726242 0 185252 -19.726242 -19.726242 0.0011294555 0.0029805129 0.00066149015 -0.00025363654 -19.726242 0 Loop time of 17.0073 on 1 procs for 791 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7259051076 -19.7262417728 -19.7262417728 Force two-norm initial, final = 0.104997 1.33049e-05 Force max component initial, final = 0.0879039 1.24928e-05 Final line search alpha, max atom move = 1 1.24928e-05 Iterations, force evaluations = 791 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.55 | 16.55 | 16.55 | 0.0 | 97.31 Neigh | 0.11468 | 0.11468 | 0.11468 | 0.0 | 0.67 Comm | 0.080775 | 0.080775 | 0.080775 | 0.0 | 0.47 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.0010254 | 0.0010254 | 0.0010254 | 0.0 | 0.01 Other | | 0.2609 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134993 ave 134993 max 134993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134993 Ave neighs/atom = 1163.73 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185252 -19.730864 -19.730864 -5.3864212 9.6698783 -10.705167 -15.123975 -19.730864 0 185300 -19.73105 -19.73105 0.26485591 -0.93473359 0.2139562 1.5153451 -19.73105 0 185400 -19.731057 -19.731057 0.00073498108 0.064441748 -0.25122986 0.18899306 -19.731057 0 185500 -19.731058 -19.731058 -0.21037379 -0.10753637 -0.18737108 -0.33621394 -19.731058 0 185600 -19.731059 -19.731059 0.0019530084 0.0026115781 -0.05890116 0.062148607 -19.731059 0 185700 -19.731059 -19.731059 -0.027605621 -0.050463331 -0.027700695 -0.0046528377 -19.731059 0 185800 -19.731059 -19.731059 -0.0015889121 -0.0073930195 0.025294343 -0.02266806 -19.731059 0 185900 -19.731059 -19.731059 0.0029893494 0.00087133571 0.0039749668 0.0041217456 -19.731059 0 186000 -19.731059 -19.731059 -0.00079758866 -0.00043259413 -0.00013606872 -0.0018241031 -19.731059 0 186100 -19.731059 -19.731059 -4.3473861e-05 -7.0710106e-05 1.5467823e-05 -7.51793e-05 -19.731059 0 186200 -19.731059 -19.731059 -1.1045486e-06 -4.909499e-07 -4.5914898e-07 -2.3635469e-06 -19.731059 0 186248 -19.731059 -19.731059 -3.7386337e-07 -9.9852514e-07 1.5236789e-07 -2.7543285e-07 -19.731059 0 Loop time of 20.8377 on 1 procs for 996 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7308642437 -19.7310593915 -19.7310593915 Force two-norm initial, final = 0.0885786 4.47314e-09 Force max component initial, final = 0.0634045 4.18451e-09 Final line search alpha, max atom move = 1 4.18451e-09 Iterations, force evaluations = 996 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.309 | 20.309 | 20.309 | 0.0 | 97.46 Neigh | 0.11087 | 0.11087 | 0.11087 | 0.0 | 0.53 Comm | 0.11102 | 0.11102 | 0.11102 | 0.0 | 0.53 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.0012939 | 0.0012939 | 0.0012939 | 0.0 | 0.01 Other | | 0.3047 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134994 ave 134994 max 134994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134994 Ave neighs/atom = 1163.74 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 : 186248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186248 -19.732243 -19.732243 -1.3592515 10.646169 -10.587621 -4.1363026 -19.732243 0 186300 -19.732306 -19.732306 0.056836012 -0.020750216 0.026198037 0.16506022 -19.732306 0 186400 -19.732309 -19.732309 -0.17497192 -0.031952147 -0.15771512 -0.3352485 -19.732309 0 186500 -19.73231 -19.73231 -0.015815768 -0.007345833 -0.024791138 -0.015310334 -19.73231 0 186600 -19.73231 -19.73231 -0.0042104938 -0.019009714 0.0049440673 0.0014341657 -19.73231 0 186700 -19.73231 -19.73231 -0.046091106 -0.040659747 -0.075077574 -0.022535998 -19.73231 0 186800 -19.73231 -19.73231 -0.0014238325 -0.0011187717 -0.0018513467 -0.001301379 -19.73231 0 186900 -19.73231 -19.73231 -0.0011034835 -0.0003991355 -0.0012491459 -0.001662169 -19.73231 0 186954 -19.73231 -19.73231 6.4157023e-09 -4.4009768e-07 7.9706182e-07 -3.3771703e-07 -19.73231 0 Loop time of 15.5027 on 1 procs for 706 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 = -19.7322431443 -19.7323102926 -19.7323102926 Force two-norm initial, final = 0.0656845 2.30401e-07 Force max component initial, final = 0.0446252 4.86085e-08 Final line search alpha, max atom move = 0.5 2.43043e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.149 | 15.149 | 15.149 | 0.0 | 97.72 Neigh | 0.037958 | 0.037958 | 0.037958 | 0.0 | 0.24 Comm | 0.081591 | 0.081591 | 0.081591 | 0.0 | 0.53 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.01 Other | | 0.2332 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134976 ave 134976 max 134976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134976 Ave neighs/atom = 1163.59 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 : 186954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186954 -19.728585 -19.728585 4.4046754 11.010983 -9.539241 11.742284 -19.728585 0 187000 -19.728746 -19.728746 -0.38763443 -0.21921833 -0.73916473 -0.20452023 -19.728746 0 187100 -19.728753 -19.728753 -0.13889009 -0.164299 -0.12369607 -0.12867521 -19.728753 0 187200 -19.728754 -19.728754 0.037480476 0.044075689 0.034221772 0.034143968 -19.728754 0 187300 -19.728754 -19.728754 -0.0006411384 -0.0012306204 -0.00089900528 0.0002062105 -19.728754 0 187400 -19.728754 -19.728754 0.000174087 7.9291081e-05 0.00027389363 0.0001690763 -19.728754 0 187489 -19.728754 -19.728754 0.00027232313 0.00043281581 0.00011621881 0.00026793477 -19.728754 0 Loop time of 11.6228 on 1 procs for 535 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7285845251 -19.7287542803 -19.7287542803 Force two-norm initial, final = 0.0794732 2.20679e-06 Force max component initial, final = 0.0492178 1.81404e-06 Final line search alpha, max atom move = 1 1.81404e-06 Iterations, force evaluations = 535 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.367 | 11.367 | 11.367 | 0.0 | 97.80 Neigh | 0.030209 | 0.030209 | 0.030209 | 0.0 | 0.26 Comm | 0.052976 | 0.052976 | 0.052976 | 0.0 | 0.46 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.00 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.01 Other | | 0.1717 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134943 ave 134943 max 134943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134943 Ave neighs/atom = 1163.3 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 : 187489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187489 -19.719569 -19.719569 10.776884 10.298759 -7.6839851 29.715878 -19.719569 0 187500 -19.720022 -19.720022 -4.9272146 0.39337742 -16.623174 1.4481524 -19.720022 0 187600 -19.720197 -19.720197 0.39987968 0.81017617 0.411043 -0.021580126 -19.720197 0 187700 -19.720204 -19.720204 0.035648268 0.062572901 0.096946632 -0.052574729 -19.720204 0 187800 -19.720204 -19.720204 0.005276185 -0.034147684 0.015884924 0.034091315 -19.720204 0 187900 -19.720204 -19.720204 -0.086911362 -0.09546715 -0.065920265 -0.09934667 -19.720204 0 188000 -19.720204 -19.720204 0.0044451439 0.0070644041 -0.019418292 0.02568932 -19.720204 0 188100 -19.720204 -19.720204 0.00044933838 0.00057201253 0.00044409263 0.00033190996 -19.720204 0 188195 -19.720204 -19.720204 3.1666735e-09 -4.486114e-08 1.362819e-08 4.0732971e-08 -19.720204 0 Loop time of 18.2849 on 1 procs for 706 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7195689584 -19.7202040841 -19.7202040841 Force two-norm initial, final = 0.138149 9.06534e-09 Force max component initial, final = 0.124569 1.53179e-09 Final line search alpha, max atom move = 0.5 7.65896e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.721 | 17.721 | 17.721 | 0.0 | 96.92 Neigh | 0.1787 | 0.1787 | 0.1787 | 0.0 | 0.98 Comm | 0.074427 | 0.074427 | 0.074427 | 0.0 | 0.41 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.01 Other | | 0.3093 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134870 ave 134870 max 134870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134870 Ave neighs/atom = 1162.67 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188195 -19.70637 -19.70637 16.237245 8.4421045 -5.4888814 45.758512 -19.70637 0 188200 -19.707037 -19.707037 -58.697151 -70.344561 -79.963408 -25.783484 -19.707037 0 188300 -19.707676 -19.707676 0.079801328 0.3751376 -0.39614825 0.26041464 -19.707676 0 188400 -19.70768 -19.70768 0.19745183 -0.23159078 0.59645794 0.22748832 -19.70768 0 188500 -19.707681 -19.707681 0.0053771678 0.045965117 0.045265959 -0.075099573 -19.707681 0 188600 -19.707681 -19.707681 -0.002748243 -0.0047182787 -0.0024026448 -0.0011238056 -19.707681 0 188700 -19.707681 -19.707681 -0.0021055383 -0.0012098463 -0.008470079 0.0033633103 -19.707681 0 188783 -19.707681 -19.707681 -0.0008316235 0.00074115443 -0.00081976094 -0.002416264 -19.707681 0 Loop time of 12.8083 on 1 procs for 588 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7063696569 -19.7076807074 -19.7076807074 Force two-norm initial, final = 0.200063 1.11932e-05 Force max component initial, final = 0.191874 1.01308e-05 Final line search alpha, max atom move = 1 1.01308e-05 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.442 | 12.442 | 12.442 | 0.0 | 97.14 Neigh | 0.12635 | 0.12635 | 0.12635 | 0.0 | 0.99 Comm | 0.067066 | 0.067066 | 0.067066 | 0.0 | 0.52 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.01 Other | | 0.1722 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134794 ave 134794 max 134794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134794 Ave neighs/atom = 1162.02 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 : 188783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188783 -19.690998 -19.690998 19.696282 5.8969816 -3.4541486 56.646013 -19.690998 0 188800 -19.692593 -19.692593 -6.6089998 -6.2364079 -7.2174961 -6.3730953 -19.692593 0 188900 -19.692864 -19.692864 0.16363166 0.12550715 0.16154583 0.20384199 -19.692864 0 189000 -19.692871 -19.692871 -0.016439467 0.0045250182 -0.017761474 -0.036081946 -19.692871 0 189100 -19.692872 -19.692872 -0.0040395689 -0.01297837 -0.010098704 0.010958367 -19.692872 0 189200 -19.692872 -19.692872 -0.00071634416 0.00062928196 0.00045322665 -0.0032315411 -19.692872 0 189300 -19.692872 -19.692872 0.0020754532 0.0021615356 0.0020028913 0.0020619328 -19.692872 0 189400 -19.692872 -19.692872 -0.000274444 -0.0014629941 -0.0026032181 0.0032428803 -19.692872 0 189500 -19.692872 -19.692872 -1.3945948e-05 3.0553682e-05 0.00014738019 -0.00021977172 -19.692872 0 189554 -19.692872 -19.692872 8.2634474e-05 0.00025364203 5.6736444e-05 -6.247505e-05 -19.692872 0 Loop time of 19.7854 on 1 procs for 771 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.690997547 -19.6928715327 -19.6928715327 Force two-norm initial, final = 0.243665 1.18143e-06 Force max component initial, final = 0.23763 1.06469e-06 Final line search alpha, max atom move = 1 1.06469e-06 Iterations, force evaluations = 771 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.107 | 19.107 | 19.107 | 0.0 | 96.57 Neigh | 0.29323 | 0.29323 | 0.29323 | 0.0 | 1.48 Comm | 0.12737 | 0.12737 | 0.12737 | 0.0 | 0.64 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.01 Other | | 0.256 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134756 ave 134756 max 134756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134756 Ave neighs/atom = 1161.69 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 : 189554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189554 -19.675292 -19.675292 20.950867 3.2620265 -1.8818091 61.472384 -19.675292 0 189600 -19.677309 -19.677309 -3.4062169 -5.6549923 -1.4030321 -3.1606263 -19.677309 0 189700 -19.677411 -19.677411 0.050050239 0.29824591 0.38281945 -0.53091464 -19.677411 0 189800 -19.677412 -19.677412 0.043835202 0.032972096 0.034831469 0.063702042 -19.677412 0 189900 -19.677412 -19.677412 -0.0083339531 -0.013374115 -0.012902642 0.001274897 -19.677412 0 190000 -19.677412 -19.677412 0.0042726677 -0.00089603745 0.0065319415 0.0071820991 -19.677412 0 190100 -19.677412 -19.677412 0.00066760316 -0.00057006707 -0.00020829698 0.0027811735 -19.677412 0 190200 -19.677412 -19.677412 2.3012367e-05 0.00074969861 -0.0013362974 0.00065563593 -19.677412 0 190260 -19.677412 -19.677412 -5.2570834e-07 -3.0948143e-07 1.2297295e-06 -2.4973731e-06 -19.677412 0 Loop time of 15.9026 on 1 procs for 706 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 = -19.675292464 -19.6774119271 -19.6774119271 Force two-norm initial, final = 0.263038 3.75319e-07 Force max component initial, final = 0.258015 8.11461e-08 Final line search alpha, max atom move = 0.5 4.0573e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.449 | 15.449 | 15.449 | 0.0 | 97.15 Neigh | 0.17104 | 0.17104 | 0.17104 | 0.0 | 1.08 Comm | 0.079751 | 0.079751 | 0.079751 | 0.0 | 0.50 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.01 Other | | 0.2016 | | | 1.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134657 ave 134657 max 134657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134657 Ave neighs/atom = 1160.84 Neighbor list builds = 72 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190260 -19.660432 -19.660432 20.450518 1.0183034 -0.87605295 61.209304 -19.660432 0 190300 -19.662324 -19.662324 0.093773854 1.0096776 -0.68034532 -0.048010738 -19.662324 0 190400 -19.662482 -19.662482 0.16078525 0.20081753 0.17035513 0.11118309 -19.662482 0 190500 -19.662487 -19.662487 -0.13803403 0.16312881 -0.30040831 -0.2768226 -19.662487 0 190600 -19.662487 -19.662487 -0.043654957 -0.10422287 -0.0067595662 -0.019982433 -19.662487 0 190700 -19.662488 -19.662488 -0.0057550055 -0.01189093 -0.0080359255 0.0026618387 -19.662488 0 190800 -19.662488 -19.662488 -1.0229669e-05 -5.3810155e-06 -4.7890708e-05 2.2582716e-05 -19.662488 0 190900 -19.662488 -19.662488 2.7185819e-05 4.2096544e-06 3.1363112e-05 4.5984691e-05 -19.662488 0 190966 -19.662488 -19.662488 -3.3722363e-10 1.7132406e-09 -2.7182304e-09 -6.6811208e-12 -19.662488 0 Loop time of 15.795 on 1 procs for 706 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 = -19.6604315842 -19.6624876323 -19.6624876323 Force two-norm initial, final = 0.261513 1.37937e-09 Force max component initial, final = 0.257062 3.75191e-10 Final line search alpha, max atom move = 0.5 1.87595e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.306 | 15.306 | 15.306 | 0.0 | 96.90 Neigh | 0.20144 | 0.20144 | 0.20144 | 0.0 | 1.28 Comm | 0.079857 | 0.079857 | 0.079857 | 0.0 | 0.51 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.01 Other | | 0.207 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134549 ave 134549 max 134549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134549 Ave neighs/atom = 1159.91 Neighbor list builds = 80 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190966 -19.646997 -19.646997 18.897747 -0.61223372 -0.25582646 57.5613 -19.646997 0 191000 -19.648634 -19.648634 -1.2285318 -2.8098152 0.13191551 -1.0076958 -19.648634 0 191100 -19.648797 -19.648797 0.39187759 0.67147482 0.025491678 0.47866627 -19.648797 0 191200 -19.648798 -19.648798 -0.028490008 0.031807237 -0.058831151 -0.058446109 -19.648798 0 191300 -19.648798 -19.648798 0.021909924 0.018678574 0.034206161 0.012845038 -19.648798 0 191400 -19.648798 -19.648798 -0.00088261431 -0.0010505606 -0.0016758783 7.8595966e-05 -19.648798 0 191500 -19.648798 -19.648798 1.7781441e-05 1.3055157e-05 5.8494208e-05 -1.8205043e-05 -19.648798 0 191600 -19.648798 -19.648798 -2.1197542e-05 -1.9493666e-05 -9.3264237e-05 4.9165277e-05 -19.648798 0 191672 -19.648798 -19.648798 7.2107e-10 -4.260982e-08 1.7678309e-08 2.7094721e-08 -19.648798 0 Loop time of 17.2294 on 1 procs for 706 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 = -19.6469974143 -19.6487978874 -19.6487978874 Force two-norm initial, final = 0.24591 7.16721e-09 Force max component initial, final = 0.241886 1.73806e-09 Final line search alpha, max atom move = 0.5 8.69032e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.612 | 16.612 | 16.612 | 0.0 | 96.41 Neigh | 0.25649 | 0.25649 | 0.25649 | 0.0 | 1.49 Comm | 0.11143 | 0.11143 | 0.11143 | 0.0 | 0.65 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.01 Other | | 0.2486 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134409 ave 134409 max 134409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134409 Ave neighs/atom = 1158.7 Neighbor list builds = 73 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191672 -19.635216 -19.635216 16.788163 -1.6562151 0.096540549 51.924165 -19.635216 0 191700 -19.636543 -19.636543 -0.92087685 -0.79893198 -0.59728137 -1.3664172 -19.636543 0 191800 -19.636678 -19.636678 -0.048931599 -0.078346025 0.0033398642 -0.071788637 -19.636678 0 191900 -19.636679 -19.636679 -0.015517535 -0.025737852 0.014657484 -0.035472238 -19.636679 0 192000 -19.636681 -19.636681 -0.01355243 -0.017949478 -0.00085846921 -0.021849343 -19.636681 0 192100 -19.636681 -19.636681 0.0079690482 0.0095007212 0.010622786 0.0037836369 -19.636681 0 192200 -19.636681 -19.636681 -0.0034532079 0.0014795819 0.0087807365 -0.020619942 -19.636681 0 192300 -19.636681 -19.636681 -0.00038989166 0.00096093715 -0.0023707205 0.00024010841 -19.636681 0 192400 -19.636681 -19.636681 0.00012110338 0.0017238301 -0.0033198869 0.0019593669 -19.636681 0 192500 -19.636681 -19.636681 -9.17973e-06 -3.2478499e-05 -6.9605699e-06 1.1899879e-05 -19.636681 0 192600 -19.636681 -19.636681 -4.4769522e-06 7.1736394e-07 -1.7052101e-05 2.9038807e-06 -19.636681 0 192621 -19.636681 -19.636681 2.032515e-07 4.5549584e-08 6.1158116e-07 -4.7376238e-08 -19.636681 0 Loop time of 21.0479 on 1 procs for 949 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6352161307 -19.6366810422 -19.6366810422 Force two-norm initial, final = 0.221955 4.21025e-09 Force max component initial, final = 0.218324 2.57272e-09 Final line search alpha, max atom move = 1 2.57272e-09 Iterations, force evaluations = 949 1897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.428 | 20.428 | 20.428 | 0.0 | 97.05 Neigh | 0.1813 | 0.1813 | 0.1813 | 0.0 | 0.86 Comm | 0.12298 | 0.12298 | 0.12298 | 0.0 | 0.58 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0012155 | 0.0012155 | 0.0012155 | 0.0 | 0.01 Other | | 0.3141 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134354 ave 134354 max 134354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134354 Ave neighs/atom = 1158.22 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 : 192621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192621 -19.625129 -19.625129 14.452511 -2.2199479 0.24413052 45.333351 -19.625129 0 192700 -19.626209 -19.626209 0.86558281 1.2622469 -1.3695712 2.7040727 -19.626209 0 192800 -19.626252 -19.626252 0.0070660875 0.0091998331 0.0068776675 0.0051207619 -19.626252 0 192900 -19.626252 -19.626252 -0.0087565694 -0.023611415 -0.0050631862 0.0024048928 -19.626252 0 193000 -19.626252 -19.626252 0.0023992493 0.0021663068 0.0031501667 0.0018812743 -19.626252 0 193100 -19.626252 -19.626252 -0.00010759077 -0.00017014487 0.00023995485 -0.00039258229 -19.626252 0 193200 -19.626252 -19.626252 -9.0501473e-05 -6.9959431e-05 -0.00010750198 -9.4043009e-05 -19.626252 0 193300 -19.626252 -19.626252 -6.1497413e-06 -2.43189e-06 -1.2686206e-05 -3.331128e-06 -19.626252 0 193327 -19.626252 -19.626252 -3.0024854e-09 -1.0766169e-09 -3.2746802e-09 -4.6561591e-09 -19.626252 0 Loop time of 14.8437 on 1 procs for 706 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 = -19.6251285996 -19.6262520524 -19.6262520524 Force two-norm initial, final = 0.193946 2.04558e-09 Force max component initial, final = 0.190714 3.76375e-10 Final line search alpha, max atom move = 0.5 1.88188e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.441 | 14.441 | 14.441 | 0.0 | 97.29 Neigh | 0.12529 | 0.12529 | 0.12529 | 0.0 | 0.84 Comm | 0.075876 | 0.075876 | 0.075876 | 0.0 | 0.51 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.00 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.01 Other | | 0.2003 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134310 ave 134310 max 134310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134310 Ave neighs/atom = 1157.84 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 : 193327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193327 -19.616691 -19.616691 12.089035 -2.4084036 0.28420802 38.391301 -19.616691 0 193400 -19.61748 -19.61748 0.53651849 0.05812221 1.177062 0.37437123 -19.61748 0 193500 -19.617505 -19.617505 0.03108714 0.066016447 -0.098710881 0.12595585 -19.617505 0 193600 -19.617505 -19.617505 0.052291771 0.075701715 0.080172429 0.0010011686 -19.617505 0 193700 -19.617506 -19.617506 0.00096005297 -0.00097332641 0.0077145117 -0.0038610264 -19.617506 0 193800 -19.617506 -19.617506 -0.0013993307 0.018730668 -0.0067707335 -0.016157926 -19.617506 0 193900 -19.617506 -19.617506 -0.00047110663 0.00023935381 -0.00019997535 -0.0014526984 -19.617506 0 194000 -19.617506 -19.617506 -1.8835793e-05 -1.4949181e-05 -7.5775136e-06 -3.3980685e-05 -19.617506 0 194100 -19.617506 -19.617506 1.5179639e-06 -1.8248936e-06 1.8414296e-07 6.1946424e-06 -19.617506 0 194185 -19.617506 -19.617506 -5.7780709e-09 -3.8450884e-09 -3.247522e-09 -1.0241602e-08 -19.617506 0 Loop time of 20.2924 on 1 procs for 858 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6166906659 -19.6175058984 -19.6175058984 Force two-norm initial, final = 0.1644 5.49751e-11 Force max component initial, final = 0.161587 4.31063e-11 Final line search alpha, max atom move = 1 4.31063e-11 Iterations, force evaluations = 858 1715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.829 | 19.829 | 19.829 | 0.0 | 97.72 Neigh | 0.096559 | 0.096559 | 0.096559 | 0.0 | 0.48 Comm | 0.10627 | 0.10627 | 0.10627 | 0.0 | 0.52 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.01 Other | | 0.2588 | | | 1.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134250 ave 134250 max 134250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134250 Ave neighs/atom = 1157.33 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194185 -19.609828 -19.609828 9.7980822 -2.3031729 0.26812687 31.429293 -19.609828 0 194200 -19.61028 -19.61028 -2.2719957 -11.597037 -0.71146367 5.4925138 -19.61028 0 194300 -19.610381 -19.610381 -0.22466576 -0.13634529 -0.20552984 -0.33212214 -19.610381 0 194400 -19.610382 -19.610382 0.12558609 0.22941966 0.13802668 0.0093119435 -19.610382 0 194500 -19.610382 -19.610382 0.17958836 0.27777522 0.19356101 0.067428848 -19.610382 0 194600 -19.610384 -19.610384 -0.095361323 -0.068936657 -0.13585039 -0.081296922 -19.610384 0 194700 -19.610384 -19.610384 0.0052388944 -0.0017555679 -0.012362536 0.029834787 -19.610384 0 194800 -19.610384 -19.610384 -0.0034284169 -0.0026179654 0.003451405 -0.01111869 -19.610384 0 194900 -19.610384 -19.610384 -0.0027976518 -0.00047539165 -0.0044572802 -0.0034602834 -19.610384 0 195000 -19.610384 -19.610384 -0.0001654433 -8.5104767e-05 -0.00025851597 -0.00015270915 -19.610384 0 195100 -19.610384 -19.610384 -2.5718538e-06 -3.1973751e-06 -7.9610749e-06 3.4428885e-06 -19.610384 0 195200 -19.610384 -19.610384 -1.4337017e-08 8.2325998e-08 -3.1356703e-07 1.8822998e-07 -19.610384 0 195242 -19.610384 -19.610384 1.4984443e-09 7.475804e-10 3.6090273e-09 1.3872519e-10 -19.610384 0 Loop time of 24.0353 on 1 procs for 1057 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 = -19.6098281373 -19.6103836723 -19.6103836723 Force two-norm initial, final = 0.13471 6.86393e-10 Force max component initial, final = 0.132339 1.64422e-10 Final line search alpha, max atom move = 0.5 8.2211e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.414 | 23.414 | 23.414 | 0.0 | 97.41 Neigh | 0.13927 | 0.13927 | 0.13927 | 0.0 | 0.58 Comm | 0.15132 | 0.15132 | 0.15132 | 0.0 | 0.63 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.001513 | 0.001513 | 0.001513 | 0.0 | 0.01 Other | | 0.3291 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134254 ave 134254 max 134254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134254 Ave neighs/atom = 1157.36 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195242 -19.604462 -19.604462 7.6664275 -1.9724071 0.24515299 24.726536 -19.604462 0 195300 -19.6048 -19.6048 -0.1868357 0.15007118 -0.26872048 -0.4418578 -19.6048 0 195400 -19.604806 -19.604806 0.21371026 0.5770278 0.19965689 -0.1355539 -19.604806 0 195500 -19.604808 -19.604808 -0.26631918 -0.26071215 -0.28988106 -0.24836434 -19.604808 0 195600 -19.60481 -19.60481 0.13376699 0.17631166 0.50686635 -0.28187704 -19.60481 0 195700 -19.604811 -19.604811 0.00090805707 0.0064184045 0.026863213 -0.030557447 -19.604811 0 195800 -19.604811 -19.604811 0.0016816288 0.0071933098 0.031618918 -0.033767342 -19.604811 0 195900 -19.604811 -19.604811 -0.0087129102 0.010252394 -6.0102058e-05 -0.036331023 -19.604811 0 196000 -19.604811 -19.604811 0.0043498598 -0.010052236 0.0033762249 0.019725591 -19.604811 0 196100 -19.604811 -19.604811 -0.00068882602 -0.0099920893 0.0039608491 0.0039647622 -19.604811 0 196200 -19.604811 -19.604811 -0.0063803401 -0.011298916 -0.0034731426 -0.0043689622 -19.604811 0 196300 -19.604811 -19.604811 -0.0017872818 0.040459245 -0.049025807 0.003204717 -19.604811 0 196400 -19.604811 -19.604811 1.9906043e-05 -3.2785924e-05 -6.2954455e-05 0.00015545851 -19.604811 0 196500 -19.604811 -19.604811 2.6057597e-07 2.7048606e-07 1.9251531e-07 3.1872655e-07 -19.604811 0 196600 -19.604811 -19.604811 2.4552811e-08 2.26064e-08 1.3568072e-07 -8.4628684e-08 -19.604811 0 196672 -19.604811 -19.604811 -6.1246375e-11 -4.4415176e-11 -3.9227714e-11 -1.0009624e-10 -19.604811 0 Loop time of 33.0496 on 1 procs for 1430 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 = -19.6044619119 -19.6048114433 -19.6048114433 Force two-norm initial, final = 0.106049 3.16116e-12 Force max component initial, final = 0.104152 9.11545e-13 Final line search alpha, max atom move = 0.5 4.55772e-13 Iterations, force evaluations = 1430 2857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.36 | 32.36 | 32.36 | 0.0 | 97.91 Neigh | 0.065048 | 0.065048 | 0.065048 | 0.0 | 0.20 Comm | 0.15661 | 0.15661 | 0.15661 | 0.0 | 0.47 Output | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.00 Modify | 0.0019894 | 0.0019894 | 0.0019894 | 0.0 | 0.01 Other | | 0.4651 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134273 ave 134273 max 134273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134273 Ave neighs/atom = 1157.53 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196672 -19.600522 -19.600522 5.5947721 -1.5688937 0.16295662 18.190253 -19.600522 0 196700 -19.600698 -19.600698 -0.11974943 -0.0010249382 0.1121756 -0.47039895 -19.600698 0 196800 -19.600713 -19.600713 0.2174744 0.51907755 0.069877301 0.063468353 -19.600713 0 196900 -19.600716 -19.600716 -0.0067099032 0.0032904201 0.06429239 -0.08771252 -19.600716 0 197000 -19.600716 -19.600716 -0.0040563084 0.13046866 -0.02882135 -0.11381623 -19.600716 0 197100 -19.600716 -19.600716 0.0015704972 -0.0028678508 0.012951473 -0.0053721303 -19.600716 0 197200 -19.600716 -19.600716 0.00021712671 0.00050442129 0.00016232331 -1.5364477e-05 -19.600716 0 197300 -19.600716 -19.600716 4.4209545e-05 1.8322979e-05 9.9968366e-05 1.4337291e-05 -19.600716 0 197378 -19.600716 -19.600716 -1.336736e-09 9.6862463e-09 -4.8339783e-09 -8.8624759e-09 -19.600716 0 Loop time of 17.6271 on 1 procs for 706 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6005216597 -19.6007161045 -19.6007161045 Force two-norm initial, final = 0.0780774 1.68468e-09 Force max component initial, final = 0.0766418 4.63575e-10 Final line search alpha, max atom move = 0.5 2.31788e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.269 | 17.269 | 17.269 | 0.0 | 97.97 Neigh | 0.032282 | 0.032282 | 0.032282 | 0.0 | 0.18 Comm | 0.087342 | 0.087342 | 0.087342 | 0.0 | 0.50 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.01 Other | | 0.2373 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134286 ave 134286 max 134286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134286 Ave neighs/atom = 1157.64 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 : 197378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197378 -19.597949 -19.597949 3.6433726 -1.032875 0.12293287 11.84006 -19.597949 0 197400 -19.598024 -19.598024 1.131201 0.98598059 -1.4638775 3.8715001 -19.598024 0 197500 -19.598036 -19.598036 -0.050973731 -0.082123188 -0.065069042 -0.0057289617 -19.598036 0 197600 -19.598036 -19.598036 0.012194239 0.024329624 -0.032831094 0.045084188 -19.598036 0 197700 -19.598036 -19.598036 0.025227218 0.01320081 0.033593051 0.028887792 -19.598036 0 197800 -19.598036 -19.598036 -0.0064091637 -0.019453419 0.013659988 -0.013434059 -19.598036 0 197900 -19.598036 -19.598036 0.00046776276 0.00081389323 6.0949968e-05 0.00052844508 -19.598036 0 197918 -19.598036 -19.598036 -0.00096421022 -0.0018548142 9.0295074e-05 -0.0011281116 -19.598036 0 Loop time of 10.6501 on 1 procs for 540 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 = -19.597948786 -19.5980363516 -19.5980363516 Force two-norm initial, final = 0.0508647 9.43003e-06 Force max component initial, final = 0.0498967 7.81778e-06 Final line search alpha, max atom move = 1 7.81778e-06 Iterations, force evaluations = 540 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.408 | 10.408 | 10.408 | 0.0 | 97.73 Neigh | 0.034462 | 0.034462 | 0.034462 | 0.0 | 0.32 Comm | 0.054983 | 0.054983 | 0.054983 | 0.0 | 0.52 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.01 Other | | 0.1514 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134269 ave 134269 max 134269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134269 Ave neighs/atom = 1157.49 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 : 197918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197918 -19.596704 -19.596704 1.7477524 -0.54655267 0.050556496 5.7392535 -19.596704 0 198000 -19.596729 -19.596729 0.37867953 0.27606689 0.29626938 0.56370231 -19.596729 0 198100 -19.59673 -19.59673 -0.00073917955 -0.074926781 0.021756031 0.050953211 -19.59673 0 198200 -19.59673 -19.59673 -0.059687322 -0.11416594 -0.018236872 -0.046659157 -19.59673 0 198300 -19.59673 -19.59673 -0.0026268587 -0.0028455192 0.0020519479 -0.0070870048 -19.59673 0 198400 -19.59673 -19.59673 -0.00040318505 0.0013282984 -0.015451143 0.012913289 -19.59673 0 198500 -19.59673 -19.59673 0.010105886 0.012707215 0.0075012529 0.010109189 -19.59673 0 198579 -19.59673 -19.59673 -0.0026792974 -0.0045529095 -0.0026436471 -0.00084133558 -19.59673 0 Loop time of 15.1235 on 1 procs for 661 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5967043326 -19.5967301139 -19.5967301139 Force two-norm initial, final = 0.0247619 2.27734e-05 Force max component initial, final = 0.0241899 1.91911e-05 Final line search alpha, max atom move = 1 1.91911e-05 Iterations, force evaluations = 661 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.813 | 14.813 | 14.813 | 0.0 | 97.95 Neigh | 0.017438 | 0.017438 | 0.017438 | 0.0 | 0.12 Comm | 0.067853 | 0.067853 | 0.067853 | 0.0 | 0.45 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.01 Other | | 0.224 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134233 ave 134233 max 134233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134233 Ave neighs/atom = 1157.18 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 : 198579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198579 -19.59677 -19.59677 -0.037417303 0.059603807 -0.019745625 -0.15211009 -19.59677 0 198600 -19.596776 -19.596776 0.13399817 -0.25571799 0.11763346 0.54007905 -19.596776 0 198700 -19.596776 -19.596776 -0.00064171114 -0.0027755105 -0.003955488 0.0048058651 -19.596776 0 198800 -19.596776 -19.596776 -0.011524434 0.0029809319 -0.011427722 -0.026126511 -19.596776 0 198900 -19.596776 -19.596776 0.01508628 0.023468015 0.015328858 0.0064619671 -19.596776 0 199000 -19.596776 -19.596776 0.0001000092 -1.8477729e-05 1.8346688e-05 0.00030015864 -19.596776 0 199100 -19.596776 -19.596776 1.1067099e-05 7.8816402e-06 8.105427e-06 1.721423e-05 -19.596776 0 199180 -19.596776 -19.596776 7.4676555e-06 4.4803119e-06 4.3204992e-06 1.3602155e-05 -19.596776 0 Loop time of 14.1607 on 1 procs for 601 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5967699605 -19.5967763979 -19.5967763979 Force two-norm initial, final = 0.0024452 6.45465e-08 Force max component initial, final = 0.000871333 5.73345e-08 Final line search alpha, max atom move = 1 5.73345e-08 Iterations, force evaluations = 601 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.843 | 13.843 | 13.843 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072313 | 0.072313 | 0.072313 | 0.0 | 0.51 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.01 Other | | 0.2446 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134293 ave 134293 max 134293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134293 Ave neighs/atom = 1157.7 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 : 199180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199180 -19.598148 -19.598148 -1.8187815 0.54665793 -0.084425511 -5.9185768 -19.598148 0 199200 -19.598172 -19.598172 -0.19620801 -0.074523219 -0.3158707 -0.1982301 -19.598172 0 199300 -19.598176 -19.598176 -0.012907672 -0.18131731 -0.075487264 0.21808156 -19.598176 0 199400 -19.598176 -19.598176 0.06842422 0.026702094 0.11912641 0.059444156 -19.598176 0 199500 -19.598176 -19.598176 0.0003341724 -8.1248675e-05 0.00055487154 0.00052889434 -19.598176 0 199558 -19.598176 -19.598176 -2.4704404e-05 -4.4452351e-05 -2.3767567e-07 -2.9423187e-05 -19.598176 0 Loop time of 8.24461 on 1 procs for 378 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 = -19.5981481041 -19.5981759579 -19.5981759579 Force two-norm initial, final = 0.0255123 1.14872e-06 Force max component initial, final = 0.0249474 3.66161e-07 Final line search alpha, max atom move = 0.5 1.8308e-07 Iterations, force evaluations = 378 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0745 | 8.0745 | 8.0745 | 0.0 | 97.94 Neigh | 0.016368 | 0.016368 | 0.016368 | 0.0 | 0.20 Comm | 0.037697 | 0.037697 | 0.037697 | 0.0 | 0.46 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.01 Other | | 0.1154 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134280 ave 134280 max 134280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134280 Ave neighs/atom = 1157.59 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 : 199558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199558 -19.600861 -19.600861 -3.5726452 1.0302443 -0.16045815 -11.587722 -19.600861 0 199600 -19.600945 -19.600945 0.09183733 0.12698661 0.057850015 0.090675366 -19.600945 0 199700 -19.60095 -19.60095 0.055868308 0.12547537 0.10041854 -0.058288988 -19.60095 0 199800 -19.60095 -19.60095 -0.28405973 0.020083095 -0.40517666 -0.46708563 -19.60095 0 199900 -19.600951 -19.600951 0.007028047 0.021431071 -0.008431752 0.0080848217 -19.600951 0 200000 -19.600951 -19.600951 0.0013319371 0.003267208 0.0011122542 -0.00038365096 -19.600951 0 200100 -19.600951 -19.600951 0.0021117383 0.007689318 0.0013899549 -0.0027440579 -19.600951 0 200200 -19.600951 -19.600951 0.00011770784 0.0007271763 0.00024036404 -0.00061441682 -19.600951 0 200264 -19.600951 -19.600951 -2.7473572e-07 9.053907e-07 -1.9284111e-06 1.9881325e-07 -19.600951 0 Loop time of 16.8524 on 1 procs for 706 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6008613767 -19.6009509335 -19.6009509335 Force two-norm initial, final = 0.0497772 2.91101e-07 Force max component initial, final = 0.0488398 7.3359e-08 Final line search alpha, max atom move = 0.5 3.66795e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.481 | 16.481 | 16.481 | 0.0 | 97.80 Neigh | 0.047168 | 0.047168 | 0.047168 | 0.0 | 0.28 Comm | 0.081657 | 0.081657 | 0.081657 | 0.0 | 0.48 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.01 Other | | 0.2414 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134252 ave 134252 max 134252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134252 Ave neighs/atom = 1157.34 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 : 200264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200264 -19.604953 -19.604953 -5.2824986 1.4396337 -0.19844389 -17.088685 -19.604953 0 200300 -19.605125 -19.605125 0.5574821 2.1906022 0.67319655 -1.1913524 -19.605125 0 200400 -19.605137 -19.605137 0.23038637 0.58643723 0.054147442 0.050574437 -19.605137 0 200500 -19.60514 -19.60514 -0.030320813 -0.12226399 0.0041134775 0.027188073 -19.60514 0 200600 -19.605142 -19.605142 0.13611767 0.20951724 0.17858793 0.020247842 -19.605142 0 200700 -19.605144 -19.605144 -0.0011012785 0.010629646 -0.0085120507 -0.0054214306 -19.605144 0 200800 -19.605144 -19.605144 0.00057481413 0.0030145249 -0.0015477456 0.00025766313 -19.605144 0 200900 -19.605144 -19.605144 0.00078167184 0.0014612069 0.00011346147 0.00077034718 -19.605144 0 201000 -19.605144 -19.605144 -0.002704218 -0.0036871613 -0.0012899532 -0.0031355396 -19.605144 0 201100 -19.605144 -19.605144 4.5896864e-05 3.7137984e-05 4.8970191e-05 5.1582417e-05 -19.605144 0 201200 -19.605144 -19.605144 -2.3387938e-07 1.9610167e-07 -1.6126651e-07 -7.3647329e-07 -19.605144 0 201277 -19.605144 -19.605144 3.3619373e-08 1.0794256e-07 -1.0103298e-07 9.3948544e-08 -19.605144 0 Loop time of 22.4003 on 1 procs for 1013 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6049526257 -19.6051442061 -19.6051442061 Force two-norm initial, final = 0.0733375 7.4957e-10 Force max component initial, final = 0.0720148 4.54784e-10 Final line search alpha, max atom move = 1 4.54784e-10 Iterations, force evaluations = 1013 2023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.853 | 21.853 | 21.853 | 0.0 | 97.56 Neigh | 0.075104 | 0.075104 | 0.075104 | 0.0 | 0.34 Comm | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.54 Output | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.00 Modify | 0.0013416 | 0.0013416 | 0.0013416 | 0.0 | 0.01 Other | | 0.3491 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134253 ave 134253 max 134253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134253 Ave neighs/atom = 1157.35 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 : 201277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201277 -19.610483 -19.610483 -7.0211835 1.7385444 -0.25729108 -22.544804 -19.610483 0 201300 -19.610767 -19.610767 0.32316847 -0.04879404 0.19135028 0.82694916 -19.610767 0 201400 -19.610814 -19.610814 -0.140679 -0.045162506 -0.3595676 -0.017306898 -19.610814 0 201500 -19.610816 -19.610816 -0.098138865 -0.059801204 -0.069731494 -0.1648839 -19.610816 0 201600 -19.610817 -19.610817 -0.075910248 0.035925635 0.10111436 -0.36477074 -19.610817 0 201700 -19.610818 -19.610818 0.031667052 0.032159567 0.018639073 0.044202515 -19.610818 0 201800 -19.610818 -19.610818 0.035645344 0.089235571 -0.023297294 0.040997756 -19.610818 0 201900 -19.610818 -19.610818 0.0059909953 -0.0036952086 0.007590016 0.014078178 -19.610818 0 202000 -19.610818 -19.610818 2.1895373e-05 -0.00052731219 0.00046623539 0.00012676292 -19.610818 0 202100 -19.610818 -19.610818 -6.9075504e-05 8.0682704e-05 -8.4850136e-05 -0.00020305908 -19.610818 0 202200 -19.610818 -19.610818 -4.1770892e-06 6.1006213e-07 -8.1905113e-06 -4.9508185e-06 -19.610818 0 202207 -19.610818 -19.610818 4.4345931e-06 6.8289998e-06 1.0198311e-05 -3.7235309e-06 -19.610818 0 Loop time of 21.2839 on 1 procs for 930 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6104827197 -19.6108179163 -19.6108179163 Force two-norm initial, final = 0.096672 5.41381e-08 Force max component initial, final = 0.0949874 4.29573e-08 Final line search alpha, max atom move = 1 4.29573e-08 Iterations, force evaluations = 930 1859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.752 | 20.752 | 20.752 | 0.0 | 97.50 Neigh | 0.10884 | 0.10884 | 0.10884 | 0.0 | 0.51 Comm | 0.11323 | 0.11323 | 0.11323 | 0.0 | 0.53 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.01 Other | | 0.3083 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134305 ave 134305 max 134305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134305 Ave neighs/atom = 1157.8 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 : 202207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202207 -19.617525 -19.617525 -8.7395545 1.9321325 -0.291035 -27.859761 -19.617525 0 202300 -19.618028 -19.618028 -0.93739943 -0.71525417 -0.2673985 -1.8295456 -19.618028 0 202400 -19.61804 -19.61804 -0.055777436 0.41950911 -0.156288 -0.43055342 -19.61804 0 202500 -19.618045 -19.618045 -0.13367651 -0.059487105 -0.24729226 -0.094250173 -19.618045 0 202600 -19.618046 -19.618046 -0.046360386 -0.062927441 -0.0055444806 -0.070609237 -19.618046 0 202700 -19.618046 -19.618046 -0.023753589 0.0053252566 -0.042992371 -0.033593651 -19.618046 0 202800 -19.618046 -19.618046 -0.0052374582 -0.01135982 0.0016406653 -0.0059932195 -19.618046 0 202900 -19.618046 -19.618046 -0.0012183912 -0.0012155001 -0.0017265154 -0.0007131581 -19.618046 0 203000 -19.618046 -19.618046 -0.0020875817 0.0015616564 -0.0049100374 -0.0029143641 -19.618046 0 203087 -19.618046 -19.618046 0.00014886899 -1.7890576e-05 0.00031956374 0.00014493379 -19.618046 0 Loop time of 20.1469 on 1 procs for 880 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.617525346 -19.6180456796 -19.6180456796 Force two-norm initial, final = 0.119378 3.05093e-06 Force max component initial, final = 0.117347 1.3456e-06 Final line search alpha, max atom move = 1 1.3456e-06 Iterations, force evaluations = 880 1759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.608 | 19.608 | 19.608 | 0.0 | 97.32 Neigh | 0.091049 | 0.091049 | 0.091049 | 0.0 | 0.45 Comm | 0.12032 | 0.12032 | 0.12032 | 0.0 | 0.60 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.01 Other | | 0.3263 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134375 ave 134375 max 134375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134375 Ave neighs/atom = 1158.41 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 : 203087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203087 -19.626156 -19.626156 -10.459079 1.9595309 -0.28409975 -33.052667 -19.626156 0 203100 -19.626722 -19.626722 0.88961523 2.9635936 4.5911286 -4.8858765 -19.626722 0 203200 -19.6269 -19.6269 -0.3740705 0.10852573 -0.64049332 -0.59024389 -19.6269 0 203300 -19.626902 -19.626902 0.0054115679 0.028600791 -0.0078874753 -0.0044786123 -19.626902 0 203400 -19.626902 -19.626902 -0.010154816 -0.011134719 -0.0085424783 -0.01078725 -19.626902 0 203500 -19.626902 -19.626902 -0.038888144 -0.047793707 -0.040628902 -0.028241823 -19.626902 0 203600 -19.626902 -19.626902 0.0012784601 0.0017406657 0.00054753236 0.0015471821 -19.626902 0 203700 -19.626902 -19.626902 -0.00019200808 -0.00028460424 3.1664191e-05 -0.00032308418 -19.626902 0 203799 -19.626902 -19.626902 -1.8301151e-06 -1.8811611e-06 -1.8851476e-06 -1.7240367e-06 -19.626902 0 Loop time of 17.5588 on 1 procs for 712 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6261555677 -19.6269021344 -19.6269021344 Force two-norm initial, final = 0.141518 9.48037e-08 Force max component initial, final = 0.139171 1.88227e-08 Final line search alpha, max atom move = 0.5 9.41134e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.066 | 17.066 | 17.066 | 0.0 | 97.19 Neigh | 0.14657 | 0.14657 | 0.14657 | 0.0 | 0.83 Comm | 0.10698 | 0.10698 | 0.10698 | 0.0 | 0.61 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.016653 | 0.016653 | 0.016653 | 0.0 | 0.09 Other | | 0.2225 | | | 1.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134383 ave 134383 max 134383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134383 Ave neighs/atom = 1158.47 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 : 203799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203799 -19.636434 -19.636434 -12.213892 1.7175545 -0.25829391 -38.100937 -19.636434 0 203800 -19.636477 -19.636477 4.9948202 8.2772784 7.5145475 -0.80736519 -19.636477 0 203900 -19.63742 -19.63742 -0.091041037 0.56240994 -0.60497338 -0.23055967 -19.63742 0 204000 -19.637439 -19.637439 0.029237619 0.87237475 -0.52848203 -0.25617986 -19.637439 0 204100 -19.637442 -19.637442 0.067617715 0.1797708 0.19590026 -0.17281791 -19.637442 0 204200 -19.637444 -19.637444 0.025412526 0.061986086 0.02128947 -0.0070379785 -19.637444 0 204300 -19.637444 -19.637444 -0.013477562 -0.04962785 -0.0080802733 0.017275438 -19.637444 0 204400 -19.637444 -19.637444 0.024541338 0.019237621 0.014105306 0.040281086 -19.637444 0 204500 -19.637444 -19.637444 -0.015406279 -0.011661603 -0.01541813 -0.019139103 -19.637444 0 204600 -19.637444 -19.637444 -0.051869383 -0.10247251 -0.036134416 -0.017001221 -19.637444 0 204700 -19.637444 -19.637444 0.020127913 0.018880992 0.027317788 0.01418496 -19.637444 0 204800 -19.637444 -19.637444 -0.0003809715 -8.4662747e-05 -0.00067136089 -0.00038689085 -19.637444 0 204900 -19.637444 -19.637444 -0.00034901267 -0.00027206879 -0.0004830071 -0.00029196213 -19.637444 0 204956 -19.637444 -19.637444 2.6047943e-05 2.5910472e-05 -6.363795e-06 5.8597153e-05 -19.637444 0 Loop time of 24.8825 on 1 procs for 1157 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6364344185 -19.6374437716 -19.6374437716 Force two-norm initial, final = 0.162979 3.27151e-07 Force max component initial, final = 0.16036 2.46627e-07 Final line search alpha, max atom move = 1 2.46627e-07 Iterations, force evaluations = 1157 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.143 | 24.143 | 24.143 | 0.0 | 97.03 Neigh | 0.2005 | 0.2005 | 0.2005 | 0.0 | 0.81 Comm | 0.14043 | 0.14043 | 0.14043 | 0.0 | 0.56 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.0014706 | 0.0014706 | 0.0014706 | 0.0 | 0.01 Other | | 0.3971 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134452 ave 134452 max 134452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134452 Ave neighs/atom = 1159.07 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 : 204956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204956 -19.648379 -19.648379 -13.843678 1.2038158 -0.11966644 -42.615183 -19.648379 0 205000 -19.64958 -19.64958 0.50052156 0.57930402 0.10992439 0.81233627 -19.64958 0 205100 -19.649666 -19.649666 0.86328698 0.15667026 1.1446895 1.2885012 -19.649666 0 205200 -19.649669 -19.649669 0.036095745 0.039281044 0.056519847 0.012486344 -19.649669 0 205300 -19.64967 -19.64967 0.039331907 0.072902999 0.035743805 0.0093489163 -19.64967 0 205400 -19.64967 -19.64967 -0.0046682284 0.025012238 0.0099291565 -0.048946079 -19.64967 0 205500 -19.64967 -19.64967 -0.0017506212 -0.0020041294 -0.0025286329 -0.00071910132 -19.64967 0 205600 -19.64967 -19.64967 1.3885227e-05 -0.00071463513 -0.00032476516 0.001081056 -19.64967 0 205700 -19.64967 -19.64967 0.00022073782 0.00023388082 0.00013113739 0.00029719527 -19.64967 0 205800 -19.64967 -19.64967 2.237581e-07 3.9442222e-06 -3.0971714e-07 -2.9632308e-06 -19.64967 0 205900 -19.64967 -19.64967 -4.0347751e-07 -2.9788909e-07 -3.5262278e-07 -5.5992066e-07 -19.64967 0 206000 -19.64967 -19.64967 -7.6600148e-09 -2.7841635e-08 -1.6363159e-09 6.4979068e-09 -19.64967 0 206100 -19.64967 -19.64967 1.5235937e-09 1.0575108e-09 1.1214696e-09 2.3918007e-09 -19.64967 0 206176 -19.64967 -19.64967 2.6509149e-10 2.3680747e-10 4.0449427e-10 1.5397271e-10 -19.64967 0 Loop time of 23.9071 on 1 procs for 1220 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6483788839 -19.6496697591 -19.6496697591 Force two-norm initial, final = 0.182151 2.16002e-12 Force max component initial, final = 0.179272 1.7008e-12 Final line search alpha, max atom move = 1 1.7008e-12 Iterations, force evaluations = 1220 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.262 | 23.262 | 23.262 | 0.0 | 97.30 Neigh | 0.14939 | 0.14939 | 0.14939 | 0.0 | 0.62 Comm | 0.14662 | 0.14662 | 0.14662 | 0.0 | 0.61 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0015504 | 0.0015504 | 0.0015504 | 0.0 | 0.01 Other | | 0.3472 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134520 ave 134520 max 134520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134520 Ave neighs/atom = 1159.66 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 : 206176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206176 -19.661891 -19.661891 -15.256294 0.37640768 0.16699608 -46.312285 -19.661891 0 206200 -19.663256 -19.663256 1.0167275 0.62356782 0.80601493 1.6205996 -19.663256 0 206300 -19.66345 -19.66345 -0.15562554 0.46098563 -0.033189302 -0.89467294 -19.66345 0 206400 -19.663452 -19.663452 0.076474831 0.024871512 0.18900417 0.015548811 -19.663452 0 206500 -19.663452 -19.663452 0.0043643518 0.0053815881 0.0041592084 0.003552259 -19.663452 0 206600 -19.663452 -19.663452 -0.00019895108 -0.00016805643 -0.00026066477 -0.00016813204 -19.663452 0 206700 -19.663452 -19.663452 -0.00088504622 -0.00030793386 -0.0031675076 0.00082030285 -19.663452 0 206775 -19.663452 -19.663452 -5.5429279e-05 -7.0639803e-05 -6.14257e-05 -3.4222335e-05 -19.663452 0 Loop time of 12.3993 on 1 procs for 599 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6618912405 -19.6634518643 -19.6634518643 Force two-norm initial, final = 0.19786 4.37909e-07 Force max component initial, final = 0.19472 2.96803e-07 Final line search alpha, max atom move = 1 2.96803e-07 Iterations, force evaluations = 599 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.002 | 12.002 | 12.002 | 0.0 | 96.80 Neigh | 0.15344 | 0.15344 | 0.15344 | 0.0 | 1.24 Comm | 0.0651 | 0.0651 | 0.0651 | 0.0 | 0.53 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.00 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.01 Other | | 0.1779 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134628 ave 134628 max 134628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134628 Ave neighs/atom = 1160.59 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206775 -19.676674 -19.676674 -16.294769 -0.89503916 0.67287147 -48.66214 -19.676674 0 206800 -19.678216 -19.678216 -5.1296911 -15.084543 -4.8537024 4.5491726 -19.678216 0 206900 -19.678428 -19.678428 -0.013813886 -0.069241591 0.010735518 0.017064415 -19.678428 0 207000 -19.678432 -19.678432 0.16168905 0.24917194 0.20445911 0.031436085 -19.678432 0 207100 -19.678432 -19.678432 -0.00091238666 -0.0071770794 -0.0022322666 0.006672186 -19.678432 0 207200 -19.678432 -19.678432 0.00024424603 -0.0044784252 0.0030394432 0.0021717201 -19.678432 0 207300 -19.678432 -19.678432 -0.00042483729 -0.00048594154 -0.00019202617 -0.00059654416 -19.678432 0 207400 -19.678432 -19.678432 3.9768257e-05 9.2079804e-05 5.6990477e-06 2.152592e-05 -19.678432 0 207481 -19.678432 -19.678432 -1.7891325e-09 7.0475145e-09 4.8473295e-08 -6.0888207e-08 -19.678432 0 Loop time of 14.2183 on 1 procs for 706 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 = -19.6766735477 -19.6784324246 -19.6784324246 Force two-norm initial, final = 0.207917 9.60761e-09 Force max component initial, final = 0.204481 2.11049e-09 Final line search alpha, max atom move = 0.5 1.05524e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.754 | 13.754 | 13.754 | 0.0 | 96.74 Neigh | 0.15218 | 0.15218 | 0.15218 | 0.0 | 1.07 Comm | 0.074776 | 0.074776 | 0.074776 | 0.0 | 0.53 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.01 Other | | 0.236 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134696 ave 134696 max 134696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134696 Ave neighs/atom = 1161.17 Neighbor list builds = 65 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 207481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207481 -19.692085 -19.692085 -16.60067 -2.6198279 1.5250567 -48.707239 -19.692085 0 207500 -19.693635 -19.693635 1.0561024 0.49296327 2.5046726 0.17067144 -19.693635 0 207600 -19.693872 -19.693872 -2.5511428 -3.4736233 -2.0617281 -2.1180771 -19.693872 0 207700 -19.693882 -19.693882 -0.11788815 -0.26859175 -0.13363894 0.048566228 -19.693882 0 207800 -19.693882 -19.693882 -0.049387407 -0.21224326 -0.0076807206 0.07176176 -19.693882 0 207900 -19.693882 -19.693882 0.00016132878 0.0023425724 0.006020359 -0.0078789451 -19.693882 0 208000 -19.693882 -19.693882 0.00026019926 0.0001970125 0.00032044722 0.00026313805 -19.693882 0 208100 -19.693882 -19.693882 1.0522907e-05 -0.00023533743 1.1268058e-05 0.00025563809 -19.693882 0 208187 -19.693882 -19.693882 -3.2220668e-09 -1.0336065e-09 -6.516276e-09 -2.116318e-09 -19.693882 0 Loop time of 16.0521 on 1 procs for 706 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6920849339 -19.6938819462 -19.6938819462 Force two-norm initial, final = 0.208432 6.10939e-09 Force max component initial, final = 0.204548 1.16921e-09 Final line search alpha, max atom move = 0.5 5.84603e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.604 | 15.604 | 15.604 | 0.0 | 97.21 Neigh | 0.17085 | 0.17085 | 0.17085 | 0.0 | 1.06 Comm | 0.078212 | 0.078212 | 0.078212 | 0.0 | 0.49 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.01 Other | | 0.198 | | | 1.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134821 ave 134821 max 134821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134821 Ave neighs/atom = 1162.25 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 : 208187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208187 -19.706994 -19.706994 -15.74849 -4.7638835 2.850963 -45.332551 -19.706994 0 208200 -19.708273 -19.708273 0.44537139 -0.10214301 -0.43217482 1.870432 -19.708273 0 208300 -19.708571 -19.708571 0.34268181 0.24403638 0.48409998 0.29990908 -19.708571 0 208400 -19.708577 -19.708577 0.15661179 -0.18033297 -0.0072629869 0.65743132 -19.708577 0 208500 -19.708577 -19.708577 0.0059237966 0.049274223 0.060956329 -0.092459163 -19.708577 0 208600 -19.708578 -19.708578 -0.011405102 -0.061198301 0.083594431 -0.056611436 -19.708578 0 208700 -19.708579 -19.708579 0.0084584223 0.044063969 0.02237182 -0.041060523 -19.708579 0 208800 -19.708579 -19.708579 0.027727164 0.044309126 0.021487635 0.01738473 -19.708579 0 208900 -19.708579 -19.708579 -0.0028799903 -0.0026416671 -0.0032017116 -0.0027965921 -19.708579 0 209000 -19.708579 -19.708579 -6.906874e-05 -0.00077025522 -0.00022153718 0.00078458618 -19.708579 0 209100 -19.708579 -19.708579 -0.00056189011 0.00027278921 -0.0014493612 -0.00050909834 -19.708579 0 209200 -19.708579 -19.708579 -2.5139963e-06 -7.8963131e-07 -4.3329146e-06 -2.4194429e-06 -19.708579 0 209253 -19.708579 -19.708579 -9.0836876e-08 -5.3459025e-07 -1.4705966e-07 4.0913928e-07 -19.708579 0 Loop time of 24.3408 on 1 procs for 1066 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7069939329 -19.7085786048 -19.7085786048 Force two-norm initial, final = 0.195036 9.94408e-09 Force max component initial, final = 0.190264 2.24233e-09 Final line search alpha, max atom move = 1 2.24233e-09 Iterations, force evaluations = 1066 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.726 | 23.726 | 23.726 | 0.0 | 97.48 Neigh | 0.15206 | 0.15206 | 0.15206 | 0.0 | 0.62 Comm | 0.11397 | 0.11397 | 0.11397 | 0.0 | 0.47 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.0014157 | 0.0014157 | 0.0014157 | 0.0 | 0.01 Other | | 0.3467 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134946 ave 134946 max 134946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134946 Ave neighs/atom = 1163.33 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209253 -19.719757 -19.719757 -13.338598 -7.1168499 4.6869773 -37.585922 -19.719757 0 209300 -19.720786 -19.720786 3.1977741 5.4191025 1.3163741 2.8578457 -19.720786 0 209400 -19.720848 -19.720848 -0.096789001 -0.76431057 0.86802211 -0.39407855 -19.720848 0 209500 -19.720859 -19.720859 0.23827021 0.083202052 0.55909079 0.072517775 -19.720859 0 209600 -19.720864 -19.720864 -0.12695911 0.39598315 -0.21332806 -0.56353243 -19.720864 0 209700 -19.720868 -19.720868 -0.018922185 -0.032007677 -0.015073045 -0.0096858334 -19.720868 0 209800 -19.720868 -19.720868 -0.041819395 -0.017560493 -0.018010642 -0.08988705 -19.720868 0 209900 -19.720868 -19.720868 -0.0037611844 -0.0051648615 -0.0040222137 -0.0020964779 -19.720868 0 210000 -19.720868 -19.720868 -0.0018244691 -0.024176178 0.00013392214 0.018568849 -19.720868 0 210100 -19.720868 -19.720868 -9.5147782e-05 -9.5973708e-05 0.00095404939 -0.001143519 -19.720868 0 210200 -19.720868 -19.720868 0.0025837747 0.0011248282 0.00023751355 0.0063889824 -19.720868 0 210300 -19.720868 -19.720868 -7.304552e-05 -6.8683648e-05 -9.9834512e-05 -5.0618398e-05 -19.720868 0 210310 -19.720868 -19.720868 -5.8543566e-08 -9.0785316e-08 -2.9826842e-06 2.8978388e-06 -19.720868 0 Loop time of 22.109 on 1 procs for 1057 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 = -19.7197566085 -19.7208677214 -19.7208677214 Force two-norm initial, final = 0.164526 2.13122e-07 Force max component initial, final = 0.157667 4.88592e-08 Final line search alpha, max atom move = 0.5 2.44296e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.511 | 21.511 | 21.511 | 0.0 | 97.29 Neigh | 0.17684 | 0.17684 | 0.17684 | 0.0 | 0.80 Comm | 0.11532 | 0.11532 | 0.11532 | 0.0 | 0.52 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.001395 | 0.001395 | 0.001395 | 0.0 | 0.01 Other | | 0.3044 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135007 ave 135007 max 135007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135007 Ave neighs/atom = 1163.85 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210310 -19.728548 -19.728548 -9.1255603 -9.1883615 6.9831323 -25.171452 -19.728548 0 210400 -19.729075 -19.729075 0.12460921 0.090908748 0.066598326 0.21632055 -19.729075 0 210500 -19.729081 -19.729081 -0.248853 -0.12004831 -0.29883519 -0.32767551 -19.729081 0 210600 -19.729082 -19.729082 0.10454131 -0.004874961 0.027189143 0.29130974 -19.729082 0 210700 -19.729085 -19.729085 0.030315603 0.026273329 0.028606561 0.03606692 -19.729085 0 210800 -19.729085 -19.729085 -0.0014074079 0.006248956 -0.00019480403 -0.010276376 -19.729085 0 210900 -19.729085 -19.729085 0.00060841291 0.00079905583 0.00061830826 0.00040787462 -19.729085 0 210996 -19.729085 -19.729085 2.052274e-05 0.00036590774 7.4963243e-05 -0.00037930276 -19.729085 0 Loop time of 14.7471 on 1 procs for 686 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7285478621 -19.7290849802 -19.7290849802 Force two-norm initial, final = 0.118087 2.23647e-06 Force max component initial, final = 0.105545 1.59056e-06 Final line search alpha, max atom move = 1 1.59056e-06 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.344 | 14.344 | 14.344 | 0.0 | 97.27 Neigh | 0.10226 | 0.10226 | 0.10226 | 0.0 | 0.69 Comm | 0.074313 | 0.074313 | 0.074313 | 0.0 | 0.50 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.01 Other | | 0.2252 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135150 ave 135150 max 135150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135150 Ave neighs/atom = 1165.09 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 : 210996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210996 -19.732142 -19.732142 -3.6661506 -10.541614 9.2579325 -9.7147705 -19.732142 0 211000 -19.732196 -19.732196 8.9938149 -2.7755333 16.749128 13.00785 -19.732196 0 211100 -19.732282 -19.732282 0.041795979 1.0702144 -1.2007658 0.25593934 -19.732282 0 211200 -19.732284 -19.732284 -0.045098238 0.016215527 0.001685352 -0.15319559 -19.732284 0 211300 -19.732284 -19.732284 -0.0023843651 0.0026358811 -0.0079828717 -0.0018061046 -19.732284 0 211400 -19.732284 -19.732284 -0.032578782 -0.035999346 -0.035486655 -0.026250345 -19.732284 0 211500 -19.732284 -19.732284 0.0015524845 0.00097107222 0.0023528199 0.0013335613 -19.732284 0 211600 -19.732284 -19.732284 6.5141051e-05 7.527589e-05 4.7950853e-05 7.2196411e-05 -19.732284 0 211656 -19.732284 -19.732284 7.311389e-05 0.00016391287 0.00026161718 -0.00020618838 -19.732284 0 Loop time of 14.4932 on 1 procs for 660 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7321418838 -19.7322840669 -19.7322840669 Force two-norm initial, final = 0.0723768 1.60447e-06 Force max component initial, final = 0.0441896 1.09634e-06 Final line search alpha, max atom move = 1 1.09634e-06 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.124 | 14.124 | 14.124 | 0.0 | 97.45 Neigh | 0.036547 | 0.036547 | 0.036547 | 0.0 | 0.25 Comm | 0.11765 | 0.11765 | 0.11765 | 0.0 | 0.81 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.01 Other | | 0.2138 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135086 ave 135086 max 135086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135086 Ave neighs/atom = 1164.53 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 : 211656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211656 -19.730666 -19.730666 1.8163468 -10.870917 10.912876 5.4070811 -19.730666 0 211700 -19.730737 -19.730737 -0.037775605 0.28670403 -0.13269248 -0.26733836 -19.730737 0 211800 -19.73074 -19.73074 0.0090442598 0.020294214 -0.012967122 0.019805687 -19.73074 0 211900 -19.73074 -19.73074 -0.0029566038 -0.0054427569 0.0010766272 -0.0045036818 -19.73074 0 212000 -19.73074 -19.73074 -0.00010739559 0.00076282528 -0.00046095412 -0.00062405794 -19.73074 0 212100 -19.73074 -19.73074 -0.00067241605 -0.00098942748 -0.00057841656 -0.0004494041 -19.73074 0 212200 -19.73074 -19.73074 -0.00048058732 -0.00036115061 -0.00055046497 -0.00053014637 -19.73074 0 212300 -19.73074 -19.73074 -0.00045909423 -0.00013002537 -0.00054396935 -0.00070328797 -19.73074 0 212362 -19.73074 -19.73074 8.3884821e-08 1.0198066e-06 -6.0864216e-07 -1.5951e-07 -19.73074 0 Loop time of 15.1016 on 1 procs for 706 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7306664805 -19.7307403198 -19.7307403198 Force two-norm initial, final = 0.0688873 2.98618e-07 Force max component initial, final = 0.045741 5.84268e-08 Final line search alpha, max atom move = 0.5 2.92134e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.813 | 14.813 | 14.813 | 0.0 | 98.09 Neigh | 0.011184 | 0.011184 | 0.011184 | 0.0 | 0.07 Comm | 0.069329 | 0.069329 | 0.069329 | 0.0 | 0.46 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.01 Other | | 0.2065 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135088 ave 135088 max 135088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135088 Ave neighs/atom = 1164.55 Neighbor list builds = 5 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 : 212362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212362 -19.7245 -19.7245 7.3318788 1.3925978 0.5685482 20.03449 -19.7245 0 212400 -19.724759 -19.724759 -1.8797275 -4.9379352 -2.5812148 1.8799676 -19.724759 0 212500 -19.724771 -19.724771 -0.38087708 -0.49821558 -0.31402701 -0.33038866 -19.724771 0 212600 -19.724772 -19.724772 0.012625852 -0.0082718538 -0.027794698 0.073944109 -19.724772 0 212700 -19.724773 -19.724773 -0.0925627 -0.062189105 -0.13226525 -0.083233747 -19.724773 0 212800 -19.724774 -19.724774 -0.044172272 0.050555024 -0.085602447 -0.097469394 -19.724774 0 212900 -19.724774 -19.724774 -0.0073658358 0.0063113876 -0.019613154 -0.0087957406 -19.724774 0 213000 -19.724774 -19.724774 -0.013456633 0.015955352 -0.044961413 -0.011363838 -19.724774 0 213100 -19.724774 -19.724774 0.012755856 0.025396515 0.002460239 0.010410815 -19.724774 0 213200 -19.724774 -19.724774 0.0004933701 -0.00074953128 0.00046860516 0.0017610364 -19.724774 0 213300 -19.724774 -19.724774 -0.00016390901 -7.6630804e-05 -0.00013126318 -0.00028383305 -19.724774 0 213400 -19.724774 -19.724774 0.00018193695 0.0001864455 0.00014066822 0.00021869713 -19.724774 0 213419 -19.724774 -19.724774 -1.1745636e-08 2.5176645e-07 -2.0019086e-07 -8.6812506e-08 -19.724774 0 Loop time of 23.3021 on 1 procs for 1057 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 = -19.7245003391 -19.7247738122 -19.7247738122 Force two-norm initial, final = 0.0858435 1.14291e-07 Force max component initial, final = 0.0839781 2.93406e-08 Final line search alpha, max atom move = 0.5 1.46703e-08 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.771 | 22.771 | 22.771 | 0.0 | 97.72 Neigh | 0.061283 | 0.061283 | 0.061283 | 0.0 | 0.26 Comm | 0.10369 | 0.10369 | 0.10369 | 0.0 | 0.44 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.0013928 | 0.0013928 | 0.0013928 | 0.0 | 0.01 Other | | 0.3644 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135064 ave 135064 max 135064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135064 Ave neighs/atom = 1164.34 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 : 213419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213419 -19.71849 -19.71849 7.3002157 -9.3410991 10.530229 20.711518 -19.71849 0 213500 -19.718784 -19.718784 0.17176354 0.18034956 0.37665043 -0.041709358 -19.718784 0 213600 -19.718789 -19.718789 0.054001109 0.097382441 0.011306995 0.053313891 -19.718789 0 213700 -19.71879 -19.71879 0.069469832 0.05422633 0.11133699 0.042846179 -19.71879 0 213800 -19.718791 -19.718791 -0.014696645 0.0047051796 0.053055166 -0.10185028 -19.718791 0 213900 -19.718791 -19.718791 -0.0091523725 -0.018137613 -0.014100299 0.004780794 -19.718791 0 214000 -19.718791 -19.718791 6.419554e-05 0.030434134 -0.010862181 -0.019379366 -19.718791 0 214100 -19.718791 -19.718791 -0.0099190588 -0.011616657 -0.0039150265 -0.014225493 -19.718791 0 214200 -19.718791 -19.718791 0.0022982564 0.012688241 0.0032394373 -0.0090329094 -19.718791 0 214300 -19.718791 -19.718791 -0.00061203816 -0.00097126989 -0.0012801188 0.00041527419 -19.718791 0 214400 -19.718791 -19.718791 -0.00012246706 -0.00061581762 -4.5742044e-05 0.00029415849 -19.718791 0 214500 -19.718791 -19.718791 -3.9549241e-06 -1.4336492e-05 1.5080228e-05 -1.2608509e-05 -19.718791 0 214600 -19.718791 -19.718791 3.3297035e-06 2.765484e-06 4.3026724e-06 2.920954e-06 -19.718791 0 214658 -19.718791 -19.718791 2.298781e-08 -2.6718102e-08 6.5451651e-08 3.0229882e-08 -19.718791 0 Loop time of 25.2218 on 1 procs for 1239 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7184900482 -19.7187914223 -19.7187914223 Force two-norm initial, final = 0.106409 3.25142e-10 Force max component initial, final = 0.086833 2.74417e-10 Final line search alpha, max atom move = 1 2.74417e-10 Iterations, force evaluations = 1239 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.602 | 24.602 | 24.602 | 0.0 | 97.54 Neigh | 0.068172 | 0.068172 | 0.068172 | 0.0 | 0.27 Comm | 0.13817 | 0.13817 | 0.13817 | 0.0 | 0.55 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.013956 | 0.013956 | 0.013956 | 0.0 | 0.06 Other | | 0.3996 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134993 ave 134993 max 134993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134993 Ave neighs/atom = 1163.73 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 : 214658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214658 -19.710947 -19.710947 9.2235777 -8.2757897 9.9806293 25.965894 -19.710947 0 214700 -19.711353 -19.711353 -2.3120282 -1.4741044 -5.0849415 -0.37703889 -19.711353 0 214800 -19.711385 -19.711385 -0.16692785 -0.1643663 0.062768868 -0.39918611 -19.711385 0 214900 -19.711386 -19.711386 -0.055700856 -0.1497698 0.061265325 -0.078598092 -19.711386 0 215000 -19.711386 -19.711386 -0.055623179 0.00070050748 -0.10910097 -0.058469076 -19.711386 0 215100 -19.711386 -19.711386 -0.0017282712 0.00026079391 -0.002260495 -0.0031851126 -19.711386 0 215200 -19.711386 -19.711386 0.00036703903 0.0018841718 0.00078852245 -0.0015715771 -19.711386 0 215300 -19.711386 -19.711386 0.00041855235 0.00023007877 0.00075382959 0.0002717487 -19.711386 0 215311 -19.711386 -19.711386 0.00017171078 0.0003807992 3.4785736e-05 9.9547408e-05 -19.711386 0 Loop time of 15.6506 on 1 procs for 653 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.71094719 -19.7113859391 -19.7113859391 Force two-norm initial, final = 0.123526 1.68442e-06 Force max component initial, final = 0.108884 1.5975e-06 Final line search alpha, max atom move = 1 1.5975e-06 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.262 | 15.262 | 15.262 | 0.0 | 97.52 Neigh | 0.063669 | 0.063669 | 0.063669 | 0.0 | 0.41 Comm | 0.085525 | 0.085525 | 0.085525 | 0.0 | 0.55 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.00 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.01 Other | | 0.2385 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134934 ave 134934 max 134934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134934 Ave neighs/atom = 1163.22 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 : 215311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215311 -19.703394 -19.703394 9.5145499 -6.9538315 8.8071318 26.690349 -19.703394 0 215400 -19.703831 -19.703831 -0.096915894 0.17881641 -0.54595839 0.076394302 -19.703831 0 215500 -19.703839 -19.703839 -0.19611106 -0.73633624 0.069046466 0.078956598 -19.703839 0 215600 -19.703842 -19.703842 0.241009 0.29768638 0.32541336 0.099927273 -19.703842 0 215700 -19.703847 -19.703847 -0.30129481 -0.59872669 0.087662747 -0.39282049 -19.703847 0 215800 -19.703848 -19.703848 -0.0076903745 -0.012332328 -0.021085235 0.010346439 -19.703848 0 215900 -19.703848 -19.703848 -0.0042259698 -0.018565928 0.0257678 -0.019879781 -19.703848 0 216000 -19.703848 -19.703848 0.0018281487 -0.00013300848 -0.0042153673 0.0098328219 -19.703848 0 216100 -19.703848 -19.703848 0.00038273728 0.0011499665 -0.00014832201 0.00014656733 -19.703848 0 216200 -19.703848 -19.703848 0.00024854749 4.2286446e-05 0.00045401388 0.00024934213 -19.703848 0 216300 -19.703848 -19.703848 2.9700479e-06 4.5872267e-06 8.8007178e-07 3.4428452e-06 -19.703848 0 216368 -19.703848 -19.703848 -2.0223362e-09 -2.1187777e-09 -1.9553515e-09 -1.9928795e-09 -19.703848 0 Loop time of 23.5562 on 1 procs for 1057 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 = -19.7033942145 -19.7038480778 -19.7038480778 Force two-norm initial, final = 0.123341 4.1711e-10 Force max component initial, final = 0.11195 1.09201e-10 Final line search alpha, max atom move = 0.5 5.46006e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.994 | 22.994 | 22.994 | 0.0 | 97.61 Neigh | 0.11652 | 0.11652 | 0.11652 | 0.0 | 0.49 Comm | 0.11014 | 0.11014 | 0.11014 | 0.0 | 0.47 Output | 0.00037956 | 0.00037956 | 0.00037956 | 0.0 | 0.00 Modify | 0.017615 | 0.017615 | 0.017615 | 0.0 | 0.07 Other | | 0.3178 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134869 ave 134869 max 134869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134869 Ave neighs/atom = 1162.66 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 : 216368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216368 -19.69666 -19.69666 8.6223818 -5.6272315 7.2538678 24.240509 -19.69666 0 216400 -19.696996 -19.696996 0.27959214 0.50739409 0.78086016 -0.44947782 -19.696996 0 216500 -19.697034 -19.697034 -0.030084286 -0.060888764 -0.070898445 0.041534353 -19.697034 0 216600 -19.697034 -19.697034 -0.020275488 0.018985343 -0.055328331 -0.024483476 -19.697034 0 216700 -19.697034 -19.697034 -0.014319337 0.03128235 -0.084003457 0.009763096 -19.697034 0 216800 -19.697034 -19.697034 -0.010061522 -0.018322872 -0.00077895293 -0.011082742 -19.697034 0 216900 -19.697034 -19.697034 0.00020134702 -0.0010403088 0.0016187397 2.5610125e-05 -19.697034 0 217000 -19.697034 -19.697034 0.00091953357 0.00072320241 0.0011326724 0.00090272588 -19.697034 0 217072 -19.697034 -19.697034 1.7174227e-05 0.00016461737 -0.00014280997 2.9715282e-05 -19.697034 0 Loop time of 15.3922 on 1 procs for 704 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 = -19.6966601857 -19.69703437 -19.69703437 Force two-norm initial, final = 0.11049 1.18832e-06 Force max component initial, final = 0.101701 6.90891e-07 Final line search alpha, max atom move = 0.5 3.45445e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.998 | 14.998 | 14.998 | 0.0 | 97.44 Neigh | 0.07794 | 0.07794 | 0.07794 | 0.0 | 0.51 Comm | 0.072574 | 0.072574 | 0.072574 | 0.0 | 0.47 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.01 Other | | 0.2425 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134752 ave 134752 max 134752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134752 Ave neighs/atom = 1161.66 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 : 217072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217072 -19.691193 -19.691193 7.0920598 -4.2628937 5.5875513 19.951522 -19.691193 0 217100 -19.691421 -19.691421 0.91112576 0.28724965 0.38582013 2.0603075 -19.691421 0 217200 -19.691448 -19.691448 0.0050260258 0.053044102 -0.085968914 0.04800289 -19.691448 0 217300 -19.691448 -19.691448 0.012919447 -0.0049884818 0.0033217643 0.040425058 -19.691448 0 217400 -19.691448 -19.691448 0.0053735418 0.014274399 0.01004445 -0.0081982238 -19.691448 0 217500 -19.691448 -19.691448 -0.00050069876 0.00060450097 0.00013266496 -0.0022392622 -19.691448 0 217600 -19.691448 -19.691448 -0.00034253079 -0.00071187809 -0.00054731147 0.00023159721 -19.691448 0 217700 -19.691448 -19.691448 0.00029552713 0.0002580638 0.0002548672 0.0003736504 -19.691448 0 217800 -19.691448 -19.691448 2.1413898e-05 1.2755544e-05 1.3353695e-05 3.8132454e-05 -19.691448 0 217900 -19.691448 -19.691448 1.3699334e-06 -1.4244095e-05 -9.3017974e-06 2.7655692e-05 -19.691448 0 218000 -19.691448 -19.691448 -9.116766e-07 -2.0963438e-06 -2.0724118e-06 1.4337258e-06 -19.691448 0 218100 -19.691448 -19.691448 -6.0757992e-07 -5.7257965e-07 -5.6695309e-07 -6.8320701e-07 -19.691448 0 218127 -19.691448 -19.691448 1.2535545e-09 3.9183813e-09 3.2689331e-09 -3.4266507e-09 -19.691448 0 Loop time of 25.1406 on 1 procs for 1055 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 = -19.6911926704 -19.6914483911 -19.6914483911 Force two-norm initial, final = 0.0902067 4.36929e-11 Force max component initial, final = 0.0837277 1.64482e-11 Final line search alpha, max atom move = 0.5 8.22408e-12 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.511 | 24.511 | 24.511 | 0.0 | 97.50 Neigh | 0.067256 | 0.067256 | 0.067256 | 0.0 | 0.27 Comm | 0.12677 | 0.12677 | 0.12677 | 0.0 | 0.50 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0014396 | 0.0014396 | 0.0014396 | 0.0 | 0.01 Other | | 0.4338 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134727 ave 134727 max 134727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134727 Ave neighs/atom = 1161.44 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 : 218127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218127 -19.68722 -19.68722 5.1867504 -2.9682514 3.938834 14.589669 -19.68722 0 218200 -19.687358 -19.687358 0.31732439 -0.058967535 -0.14563965 1.1565803 -19.687358 0 218300 -19.687361 -19.687361 0.0092658303 -0.075617452 -0.074772916 0.17818786 -19.687361 0 218400 -19.687361 -19.687361 -0.05849747 -0.13459986 -0.083924806 0.043032261 -19.687361 0 218500 -19.687361 -19.687361 0.013585545 0.00017869237 0.051269448 -0.010691505 -19.687361 0 218600 -19.687361 -19.687361 3.1724322e-05 -0.00016826757 -0.0014661732 0.0017296137 -19.687361 0 218700 -19.687361 -19.687361 -0.0001845133 -0.00019191089 -0.00016065527 -0.00020097373 -19.687361 0 218800 -19.687361 -19.687361 4.5377877e-07 5.5058262e-06 3.7892795e-07 -4.5234178e-06 -19.687361 0 218848 -19.687361 -19.687361 3.4950159e-08 -1.6272366e-06 3.5722514e-07 1.3748619e-06 -19.687361 0 Loop time of 16.3922 on 1 procs for 721 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 = -19.687220418 -19.6873614299 -19.6873614299 Force two-norm initial, final = 0.0657137 1.94398e-08 Force max component initial, final = 0.0612391 6.83155e-09 Final line search alpha, max atom move = 0.5 3.41577e-09 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.922 | 15.922 | 15.922 | 0.0 | 97.13 Neigh | 0.088021 | 0.088021 | 0.088021 | 0.0 | 0.54 Comm | 0.08989 | 0.08989 | 0.08989 | 0.0 | 0.55 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.01 Other | | 0.2906 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134712 ave 134712 max 134712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134712 Ave neighs/atom = 1161.31 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 : 218848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218848 -19.684852 -19.684852 3.1152078 -1.691213 2.2971427 8.7396938 -19.684852 0 218900 -19.684906 -19.684906 0.01624335 0.14274397 -0.094000391 -1.3529332e-05 -19.684906 0 219000 -19.684907 -19.684907 0.016319283 0.063565069 -0.039423608 0.024816388 -19.684907 0 219100 -19.684907 -19.684907 0.013274394 -0.063579947 0.059671172 0.043731957 -19.684907 0 219200 -19.684907 -19.684907 0.094333784 0.1201588 0.044907798 0.11793475 -19.684907 0 219300 -19.684907 -19.684907 -0.0088688336 0.0047587069 -0.014166732 -0.017198476 -19.684907 0 219400 -19.684907 -19.684907 0.00034848933 0.0048643773 -0.0035750214 -0.00024388792 -19.684907 0 219500 -19.684907 -19.684907 -1.7224195e-05 8.7118377e-06 -3.6102742e-05 -2.4281681e-05 -19.684907 0 219525 -19.684907 -19.684907 1.0072517e-06 7.6054278e-06 -3.9803422e-06 -6.0333065e-07 -19.684907 0 Loop time of 13.0544 on 1 procs for 677 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6848515426 -19.6849073324 -19.6849073324 Force two-norm initial, final = 0.0392919 5.97061e-08 Force max component initial, final = 0.03669 3.19319e-08 Final line search alpha, max atom move = 1 3.19319e-08 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.769 | 12.769 | 12.769 | 0.0 | 97.81 Neigh | 0.039418 | 0.039418 | 0.039418 | 0.0 | 0.30 Comm | 0.066054 | 0.066054 | 0.066054 | 0.0 | 0.51 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.00 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.01 Other | | 0.1792 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134679 ave 134679 max 134679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134679 Ave neighs/atom = 1161.03 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 : 219525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219525 -19.684131 -19.684131 0.98118899 -0.51115457 0.71818317 2.7365384 -19.684131 0 219600 -19.684143 -19.684143 0.032515462 -0.024931151 -0.0085565662 0.1310341 -19.684143 0 219700 -19.684143 -19.684143 0.014566191 -0.012364859 -0.019790481 0.075853913 -19.684143 0 219800 -19.684143 -19.684143 0.021207505 -0.0042364696 0.015574801 0.052284185 -19.684143 0 219900 -19.684144 -19.684144 0.049432135 -0.12699965 0.040853985 0.23444207 -19.684144 0 220000 -19.684144 -19.684144 0.00093062104 0.001132094 0.0021675631 -0.00050779397 -19.684144 0 220100 -19.684144 -19.684144 0.00024030145 0.00022299338 0.00013862125 0.00035928971 -19.684144 0 220200 -19.684144 -19.684144 -1.1383891e-05 -2.1403116e-05 -5.5023656e-05 4.22751e-05 -19.684144 0 220231 -19.684144 -19.684144 -1.0213578e-08 -1.5072821e-06 1.3367896e-06 1.3985177e-07 -19.684144 0 Loop time of 15.2869 on 1 procs for 706 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 = -19.6841314856 -19.6841436306 -19.6841436306 Force two-norm initial, final = 0.0125445 7.17676e-08 Force max component initial, final = 0.0114893 1.96944e-08 Final line search alpha, max atom move = 0.5 9.84718e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.985 | 14.985 | 14.985 | 0.0 | 98.03 Neigh | 0.021743 | 0.021743 | 0.021743 | 0.0 | 0.14 Comm | 0.072783 | 0.072783 | 0.072783 | 0.0 | 0.48 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.01 Other | | 0.2057 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134656 ave 134656 max 134656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134656 Ave neighs/atom = 1160.83 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 : 220231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220231 -19.685072 -19.685072 -1.1196169 0.65702324 -0.81068288 -3.2051912 -19.685072 0 220300 -19.685085 -19.685085 0.073384786 0.082043562 -0.074833005 0.2129438 -19.685085 0 220400 -19.685086 -19.685086 0.014194109 0.020175035 0.0019676031 0.02043969 -19.685086 0 220500 -19.685086 -19.685086 0.011656808 0.020706059 0.038215616 -0.02395125 -19.685086 0 220600 -19.685086 -19.685086 0.0061780515 0.027798516 -0.0098537875 0.00058942591 -19.685086 0 220700 -19.685086 -19.685086 -0.0021936101 0.0018230154 -0.0054238237 -0.002980022 -19.685086 0 220800 -19.685086 -19.685086 -0.0061080998 -0.010342755 -0.0064399624 -0.001541582 -19.685086 0 220900 -19.685086 -19.685086 -0.0031189943 -0.0018636435 -0.0037523258 -0.0037410136 -19.685086 0 221000 -19.685086 -19.685086 -0.00098812733 -0.00023319411 0.0003789168 -0.0031101047 -19.685086 0 221100 -19.685086 -19.685086 0.00034529206 0.00050170242 0.00021477773 0.00031939602 -19.685086 0 221200 -19.685086 -19.685086 -7.3238366e-06 -3.5596245e-05 -6.496871e-06 2.0121607e-05 -19.685086 0 221288 -19.685086 -19.685086 -4.9289631e-10 1.0718981e-08 -1.4356511e-08 2.1588411e-09 -19.685086 0 Loop time of 21.2764 on 1 procs for 1057 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 = -19.6850715176 -19.6850856824 -19.6850856824 Force two-norm initial, final = 0.014608 1.02972e-09 Force max component initial, final = 0.0134574 2.26332e-10 Final line search alpha, max atom move = 0.5 1.13166e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.807 | 20.807 | 20.807 | 0.0 | 97.80 Neigh | 0.019882 | 0.019882 | 0.019882 | 0.0 | 0.09 Comm | 0.12748 | 0.12748 | 0.12748 | 0.0 | 0.60 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.0013251 | 0.0013251 | 0.0013251 | 0.0 | 0.01 Other | | 0.32 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134667 ave 134667 max 134667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134667 Ave neighs/atom = 1160.92 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 : 221288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221288 -19.687654 -19.687654 -3.1360214 1.8063864 -2.2892844 -8.9251662 -19.687654 0 221300 -19.687703 -19.687703 -0.19409143 -2.1418696 1.6615875 -0.10199217 -19.687703 0 221400 -19.687714 -19.687714 0.19150908 0.08729795 0.29304549 0.19418379 -19.687714 0 221500 -19.687714 -19.687714 -0.013927763 -0.088697303 0.039845507 0.0070685072 -19.687714 0 221600 -19.687714 -19.687714 -0.016379648 -0.030503396 -0.0035543273 -0.015081221 -19.687714 0 221700 -19.687714 -19.687714 -0.00041344103 -0.0001649594 -0.0007313836 -0.00034398011 -19.687714 0 221800 -19.687714 -19.687714 -0.0020465343 -0.0024926632 -0.00024665018 -0.0034002894 -19.687714 0 221900 -19.687714 -19.687714 0.00041140164 0.0012874185 0.0011752177 -0.0012284313 -19.687714 0 222000 -19.687714 -19.687714 -0.00010040582 0.00016985632 -0.00037552563 -9.5548153e-05 -19.687714 0 222007 -19.687714 -19.687714 8.7585225e-06 -0.0001006635 0.0011138277 -0.00098688863 -19.687714 0 Loop time of 17.7309 on 1 procs for 719 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6876539127 -19.6877144606 -19.6877144606 Force two-norm initial, final = 0.040115 6.31503e-06 Force max component initial, final = 0.037472 4.67595e-06 Final line search alpha, max atom move = 1 4.67595e-06 Iterations, force evaluations = 719 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.346 | 17.346 | 17.346 | 0.0 | 97.83 Neigh | 0.078189 | 0.078189 | 0.078189 | 0.0 | 0.44 Comm | 0.092402 | 0.092402 | 0.092402 | 0.0 | 0.52 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.00 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.01 Other | | 0.2134 | | | 1.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134673 ave 134673 max 134673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134673 Ave neighs/atom = 1160.97 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 : 222007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222007 -19.691822 -19.691822 -5.0188717 2.9173879 -3.7650154 -14.208988 -19.691822 0 222100 -19.691964 -19.691964 -0.042968238 0.17532373 -0.27816229 -0.026066159 -19.691964 0 222200 -19.691965 -19.691965 0.099408839 0.22184829 0.039922824 0.036455405 -19.691965 0 222300 -19.691966 -19.691966 -0.0017563286 0.052885478 0.084623135 -0.1427776 -19.691966 0 222400 -19.691967 -19.691967 0.0072496312 0.051439879 0.050175732 -0.079866717 -19.691967 0 222500 -19.691967 -19.691967 -0.0081596868 -0.0083673388 -0.0082216739 -0.0078900477 -19.691967 0 222600 -19.691967 -19.691967 0.00037607828 -0.0021180403 -0.0016837464 0.0049300215 -19.691967 0 222700 -19.691967 -19.691967 8.7774907e-05 0.00010382536 9.9279153e-05 6.0220208e-05 -19.691967 0 222770 -19.691967 -19.691967 -1.213997e-05 -1.07551e-05 -8.1857777e-06 -1.7479032e-05 -19.691967 0 Loop time of 15.7129 on 1 procs for 763 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6918224661 -19.691967102 -19.691967102 Force two-norm initial, final = 0.0639395 9.37946e-08 Force max component initial, final = 0.0596499 7.33791e-08 Final line search alpha, max atom move = 1 7.33791e-08 Iterations, force evaluations = 763 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.385 | 15.385 | 15.385 | 0.0 | 97.91 Neigh | 0.033982 | 0.033982 | 0.033982 | 0.0 | 0.22 Comm | 0.077073 | 0.077073 | 0.077073 | 0.0 | 0.49 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.01 Other | | 0.2158 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134702 ave 134702 max 134702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134702 Ave neighs/atom = 1161.22 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 : 222770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222770 -19.697446 -19.697446 -6.6829785 4.0254296 -5.2145681 -18.859797 -19.697446 0 222800 -19.697674 -19.697674 -0.37549151 -0.48959905 -0.44108407 -0.1957914 -19.697674 0 222900 -19.697698 -19.697698 0.27998722 0.47780834 0.13596549 0.22618784 -19.697698 0 223000 -19.697698 -19.697698 0.072734886 0.025020573 0.09675263 0.096431454 -19.697698 0 223100 -19.697699 -19.697699 0.017260978 -0.03241192 0.093523068 -0.0093282151 -19.697699 0 223200 -19.697699 -19.697699 0.0011386902 0.015177719 -0.013471159 0.00170951 -19.697699 0 223300 -19.697699 -19.697699 0.00018325911 -0.0036358303 0.0040461576 0.00013945002 -19.697699 0 223400 -19.697699 -19.697699 3.7610979e-05 0.00043768747 -2.4942472e-06 -0.00032236029 -19.697699 0 223445 -19.697699 -19.697699 -0.00031705623 -0.00037423989 -0.000486051 -9.0877787e-05 -19.697699 0 Loop time of 15.9334 on 1 procs for 675 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6974457217 -19.6976986175 -19.6976986175 Force two-norm initial, final = 0.085185 2.66482e-06 Force max component initial, final = 0.0791615 2.03977e-06 Final line search alpha, max atom move = 1 2.03977e-06 Iterations, force evaluations = 675 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.553 | 15.553 | 15.553 | 0.0 | 97.61 Neigh | 0.067992 | 0.067992 | 0.067992 | 0.0 | 0.43 Comm | 0.10013 | 0.10013 | 0.10013 | 0.0 | 0.63 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.01 Other | | 0.2112 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134698 ave 134698 max 134698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134698 Ave neighs/atom = 1161.19 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 : 223445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223445 -19.704262 -19.704262 -7.8930803 5.2223331 -6.5975188 -22.304055 -19.704262 0 223500 -19.704571 -19.704571 0.42503991 -0.54614682 0.61659507 1.2046715 -19.704571 0 223600 -19.704591 -19.704591 0.37038704 -0.14496331 0.32625479 0.92986966 -19.704591 0 223700 -19.704603 -19.704603 0.23724288 0.37242426 -0.010526594 0.34983098 -19.704603 0 223800 -19.704615 -19.704615 -0.29560582 -0.31400068 -0.17450475 -0.39831203 -19.704615 0 223900 -19.704621 -19.704621 -0.025261362 -0.057618606 -0.014845923 -0.0033195589 -19.704621 0 224000 -19.704621 -19.704621 -0.00032779078 -0.021282527 0.01475477 0.0055443842 -19.704621 0 224100 -19.704621 -19.704621 0.0011396864 0.0025976779 -0.0017088148 0.0025301961 -19.704621 0 224200 -19.704621 -19.704621 0.0014745317 0.0013468149 0.00025769495 0.0028190852 -19.704621 0 224201 -19.704621 -19.704621 -0.00083380885 -0.0011838325 -0.0020570977 0.00073950366 -19.704621 0 Loop time of 16.3677 on 1 procs for 756 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7042617164 -19.7046208918 -19.7046208918 Force two-norm initial, final = 0.101614 1.0469e-05 Force max component initial, final = 0.0935984 8.63088e-06 Final line search alpha, max atom move = 1 8.63088e-06 Iterations, force evaluations = 756 1511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.009 | 16.009 | 16.009 | 0.0 | 97.81 Neigh | 0.04417 | 0.04417 | 0.04417 | 0.0 | 0.27 Comm | 0.07895 | 0.07895 | 0.07895 | 0.0 | 0.48 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.01 Other | | 0.2345 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134746 ave 134746 max 134746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134746 Ave neighs/atom = 1161.6 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 : 224201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224201 -19.711777 -19.711777 -8.5623351 6.3197925 -7.9044237 -24.102374 -19.711777 0 224300 -19.712187 -19.712187 -0.53569256 0.15798235 -0.85316812 -0.91189192 -19.712187 0 224400 -19.712201 -19.712201 -0.058712021 -0.087160545 -0.4273228 0.33834729 -19.712201 0 224500 -19.712201 -19.712201 -0.01825509 -0.037883022 0.0079492532 -0.024831503 -19.712201 0 224600 -19.712201 -19.712201 0.024094559 0.07609691 -0.0053796859 0.0015664518 -19.712201 0 224700 -19.712201 -19.712201 0.031137024 0.0025048294 0.050369831 0.040536413 -19.712201 0 224800 -19.712201 -19.712201 -0.0053006064 -0.015868691 -0.0033729563 0.0033398279 -19.712201 0 224900 -19.712201 -19.712201 -6.623127e-05 1.3820335e-05 -0.00011032689 -0.00010218726 -19.712201 0 225000 -19.712201 -19.712201 -1.8229534e-06 -4.18622e-07 -1.922364e-06 -3.1278741e-06 -19.712201 0 225100 -19.712201 -19.712201 1.3764291e-07 3.4100477e-08 -9.8430121e-07 1.3631295e-06 -19.712201 0 225200 -19.712201 -19.712201 -1.5242896e-08 -1.8506286e-08 1.1560263e-08 -3.8782664e-08 -19.712201 0 225300 -19.712201 -19.712201 1.5517064e-09 1.5941156e-09 8.4820845e-10 2.2127951e-09 -19.712201 0 225305 -19.712201 -19.712201 -4.4152553e-10 -9.7225793e-10 -4.9120247e-10 1.388838e-10 -19.712201 0 Loop time of 23.835 on 1 procs for 1104 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.711776685 -19.7122011979 -19.7122011979 Force two-norm initial, final = 0.111363 6.54666e-12 Force max component initial, final = 0.10112 4.07739e-12 Final line search alpha, max atom move = 1 4.07739e-12 Iterations, force evaluations = 1104 2203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.29 | 23.29 | 23.29 | 0.0 | 97.72 Neigh | 0.088809 | 0.088809 | 0.088809 | 0.0 | 0.37 Comm | 0.12977 | 0.12977 | 0.12977 | 0.0 | 0.54 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.0014548 | 0.0014548 | 0.0014548 | 0.0 | 0.01 Other | | 0.3242 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134890 ave 134890 max 134890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134890 Ave neighs/atom = 1162.84 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 : 225305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225305 -19.719139 -19.719139 -8.1777892 7.5527376 -8.9504773 -23.135628 -19.719139 0 225400 -19.719535 -19.719535 -0.048953663 -0.23303495 0.12354886 -0.037374899 -19.719535 0 225500 -19.719539 -19.719539 0.009322217 0.011303479 0.051712566 -0.035049393 -19.719539 0 225600 -19.719539 -19.719539 0.0078706249 0.063673592 -0.025882649 -0.014179069 -19.719539 0 225700 -19.719539 -19.719539 0.00037343872 -5.7009497e-05 -8.5966711e-05 0.0012632924 -19.719539 0 225752 -19.719539 -19.719539 -0.0032183838 -0.0023924908 -0.0020845014 -0.0051781591 -19.719539 0 Loop time of 10.8998 on 1 procs for 447 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7191387605 -19.7195386532 -19.7195386532 Force two-norm initial, final = 0.110365 2.55145e-05 Force max component initial, final = 0.0970379 2.17201e-05 Final line search alpha, max atom move = 1 2.17201e-05 Iterations, force evaluations = 447 893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.601 | 10.601 | 10.601 | 0.0 | 97.26 Neigh | 0.083342 | 0.083342 | 0.083342 | 0.0 | 0.76 Comm | 0.06428 | 0.06428 | 0.06428 | 0.0 | 0.59 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.01 Other | | 0.1502 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134927 ave 134927 max 134927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134927 Ave neighs/atom = 1163.16 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 : 225752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225752 -19.725037 -19.725037 -6.4093648 8.6273353 -9.6100225 -18.245407 -19.725037 0 225800 -19.725274 -19.725274 1.0856102 2.2704097 0.094070631 0.89235018 -19.725274 0 225900 -19.725301 -19.725301 -0.13383449 0.068540991 -0.21555299 -0.25449148 -19.725301 0 226000 -19.725301 -19.725301 0.0045995649 -0.064145562 0.075754305 0.0021899515 -19.725301 0 226100 -19.725302 -19.725302 0.054174213 0.14585207 -0.06065849 0.077329057 -19.725302 0 226200 -19.725302 -19.725302 0.0097903967 0.047248044 0.046980939 -0.064857793 -19.725302 0 226300 -19.725302 -19.725302 0.0022749495 -0.0030570058 -0.013818144 0.023699998 -19.725302 0 226400 -19.725302 -19.725302 -0.0084511174 0.0023052367 0.0051243 -0.032782889 -19.725302 0 226500 -19.725302 -19.725302 0.0038348161 0.0064328017 0.0020601949 0.0030114516 -19.725302 0 226600 -19.725302 -19.725302 0.0076669806 0.015089262 -0.013398568 0.021310248 -19.725302 0 226700 -19.725302 -19.725302 -0.00067719283 -0.00018779477 -0.0017040504 -0.00013973336 -19.725302 0 226800 -19.725302 -19.725302 -0.00041665606 6.9028016e-05 -0.0006399012 -0.000679095 -19.725302 0 226812 -19.725302 -19.725302 2.8249477e-07 1.8277022e-05 1.3417672e-05 -3.0847209e-05 -19.725302 0 Loop time of 22.4904 on 1 procs for 1060 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 = -19.7250371376 -19.7253021267 -19.7253021267 Force two-norm initial, final = 0.0949612 2.26052e-07 Force max component initial, final = 0.0765077 1.29357e-07 Final line search alpha, max atom move = 0.5 6.46787e-08 Iterations, force evaluations = 1060 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.971 | 21.971 | 21.971 | 0.0 | 97.69 Neigh | 0.10038 | 0.10038 | 0.10038 | 0.0 | 0.45 Comm | 0.10969 | 0.10969 | 0.10969 | 0.0 | 0.49 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.00138 | 0.00138 | 0.00138 | 0.0 | 0.01 Other | | 0.308 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134947 ave 134947 max 134947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134947 Ave neighs/atom = 1163.34 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 : 226812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226812 -19.72778 -19.72778 -2.8361721 9.5056716 -9.5883524 -8.4258356 -19.72778 0 226900 -19.727874 -19.727874 -0.4205439 -0.37790363 -0.29109187 -0.59263621 -19.727874 0 227000 -19.727875 -19.727875 -0.17995109 -0.26694047 -0.14390189 -0.1290109 -19.727875 0 227100 -19.727876 -19.727876 -0.13649301 -0.14202599 -0.067001381 -0.20045165 -19.727876 0 227200 -19.727877 -19.727877 0.088816171 0.013808211 0.1187953 0.133845 -19.727877 0 227300 -19.727878 -19.727878 0.010857056 -0.048594581 0.016489492 0.064676257 -19.727878 0 227400 -19.727878 -19.727878 0.0048656351 0.0037299929 0.011297287 -0.00043037449 -19.727878 0 227500 -19.727878 -19.727878 0.00071162581 -0.0040410033 0.0034674566 0.0027084241 -19.727878 0 227600 -19.727878 -19.727878 0.00018250699 -5.1912346e-05 0.0011292025 -0.00052976923 -19.727878 0 227700 -19.727878 -19.727878 5.4551107e-05 0.00012817364 -2.990024e-05 6.5379916e-05 -19.727878 0 227800 -19.727878 -19.727878 -8.0962563e-06 -1.0180739e-05 4.7575726e-06 -1.8865603e-05 -19.727878 0 227900 -19.727878 -19.727878 -1.0806622e-07 5.0521674e-09 -1.3502974e-07 -1.9422109e-07 -19.727878 0 228000 -19.727878 -19.727878 5.9618813e-09 -3.9488116e-09 -5.3697219e-10 2.2371428e-08 -19.727878 0 228100 -19.727878 -19.727878 -1.8367186e-10 -1.7460017e-10 -2.3907219e-10 -1.3734322e-10 -19.727878 0 228191 -19.727878 -19.727878 1.5131315e-10 1.360489e-10 4.1154114e-11 2.7673645e-10 -19.727878 0 Loop time of 31.019 on 1 procs for 1379 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7277801474 -19.7278776132 -19.7278776132 Force two-norm initial, final = 0.0673276 1.38797e-12 Force max component initial, final = 0.0401987 1.16024e-12 Final line search alpha, max atom move = 1 1.16024e-12 Iterations, force evaluations = 1379 2756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.353 | 30.353 | 30.353 | 0.0 | 97.85 Neigh | 0.049663 | 0.049663 | 0.049663 | 0.0 | 0.16 Comm | 0.18908 | 0.18908 | 0.18908 | 0.0 | 0.61 Output | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.00 Modify | 0.0019186 | 0.0019186 | 0.0019186 | 0.0 | 0.01 Other | | 0.4248 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134905 ave 134905 max 134905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134905 Ave neighs/atom = 1162.97 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 : 228191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228191 -19.725782 -19.725782 2.5498805 9.8208944 -8.7155708 6.5443179 -19.725782 0 228200 -19.725854 -19.725854 4.4580954 7.7430917 -0.093834596 5.725029 -19.725854 0 228300 -19.72588 -19.72588 0.0083679769 -0.0086976313 0.005845473 0.027956089 -19.72588 0 228400 -19.725882 -19.725882 0.010536726 0.073065919 0.022895989 -0.06435173 -19.725882 0 228500 -19.725882 -19.725882 0.011326109 0.0092184292 0.013589138 0.011170761 -19.725882 0 228600 -19.725882 -19.725882 0.0066443341 -0.0021690796 -0.0013181507 0.023420233 -19.725882 0 228700 -19.725882 -19.725882 0.0069624515 0.0070826484 0.0077585528 0.0060461531 -19.725882 0 228800 -19.725882 -19.725882 5.0304139e-05 0.00016144324 0.00019792872 -0.00020845954 -19.725882 0 228805 -19.725882 -19.725882 -6.6638003e-05 -0.00010384903 -9.4629964e-05 -1.4350208e-06 -19.725882 0 Loop time of 12.9323 on 1 procs for 614 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.725782084 -19.7258823754 -19.7258823754 Force two-norm initial, final = 0.062256 5.96989e-07 Force max component initial, final = 0.0411703 4.35301e-07 Final line search alpha, max atom move = 1 4.35301e-07 Iterations, force evaluations = 614 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.65 | 12.65 | 12.65 | 0.0 | 97.81 Neigh | 0.036743 | 0.036743 | 0.036743 | 0.0 | 0.28 Comm | 0.061179 | 0.061179 | 0.061179 | 0.0 | 0.47 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.01 Other | | 0.1837 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134871 ave 134871 max 134871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134871 Ave neighs/atom = 1162.68 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 : 228805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228805 -19.718411 -19.718411 8.7940371 9.24964 -7.0901306 24.222602 -19.718411 0 228900 -19.718854 -19.718854 -0.26120755 -0.34522914 -0.27602445 -0.16236904 -19.718854 0 229000 -19.718857 -19.718857 0.01950859 -0.038001797 0.096666883 -0.00013931738 -19.718857 0 229100 -19.71886 -19.71886 0.003030629 0.0923567 -0.1136684 0.030403584 -19.71886 0 229200 -19.718861 -19.718861 -0.013838762 -0.00080311561 -0.029832314 -0.010880858 -19.718861 0 229300 -19.718861 -19.718861 0.0019634305 -0.023291565 0.0055115766 0.02367028 -19.718861 0 229348 -19.718861 -19.718861 0.00034130698 0.0016722297 -0.00042811584 -0.00022019289 -19.718861 0 Loop time of 11.9955 on 1 procs for 543 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7184105462 -19.7188612116 -19.7188612116 Force two-norm initial, final = 0.114744 9.7688e-06 Force max component initial, final = 0.101551 7.01172e-06 Final line search alpha, max atom move = 1 7.01172e-06 Iterations, force evaluations = 543 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.648 | 11.648 | 11.648 | 0.0 | 97.10 Neigh | 0.11336 | 0.11336 | 0.11336 | 0.0 | 0.95 Comm | 0.059963 | 0.059963 | 0.059963 | 0.0 | 0.50 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.01 Other | | 0.1732 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134894 ave 134894 max 134894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134894 Ave neighs/atom = 1162.88 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229348 -19.706519 -19.706519 14.503042 7.6476822 -5.0332728 40.894718 -19.706519 0 229400 -19.707527 -19.707527 -0.26463699 -0.28359522 -0.25773567 -0.25258007 -19.707527 0 229500 -19.707589 -19.707589 0.20440608 -0.1894819 0.17529103 0.6274091 -19.707589 0 229600 -19.70759 -19.70759 -0.00091741137 0.0014531063 -0.010828732 0.0066233919 -19.70759 0 229700 -19.70759 -19.70759 0.021642996 0.018755212 0.03083958 0.015334196 -19.70759 0 229800 -19.70759 -19.70759 -0.011933827 -0.022857548 0.0013633651 -0.014307298 -19.70759 0 229900 -19.70759 -19.70759 0.00016985001 -0.00065643743 -0.00014479864 0.0013107861 -19.70759 0 229915 -19.70759 -19.70759 -0.00020708748 -0.00019327419 -8.6517346e-05 -0.00034147091 -19.70759 0 Loop time of 13.9471 on 1 procs for 567 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7065188247 -19.7075898938 -19.7075898938 Force two-norm initial, final = 0.178978 1.91499e-06 Force max component initial, final = 0.171487 1.43179e-06 Final line search alpha, max atom move = 1 1.43179e-06 Iterations, force evaluations = 567 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.569 | 13.569 | 13.569 | 0.0 | 97.29 Neigh | 0.12516 | 0.12516 | 0.12516 | 0.0 | 0.90 Comm | 0.082451 | 0.082451 | 0.082451 | 0.0 | 0.59 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.01 Other | | 0.1697 | | | 1.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134830 ave 134830 max 134830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134830 Ave neighs/atom = 1162.33 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 : 229915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229915 -19.692003 -19.692003 18.396101 5.360451 -3.0926352 52.920488 -19.692003 0 230000 -19.69362 -19.69362 -1.5145922 -1.3909271 -1.0270529 -2.1257967 -19.69362 0 230100 -19.693659 -19.693659 0.044614094 0.1003128 0.14326976 -0.10974027 -19.693659 0 230200 -19.69366 -19.69366 -0.0074353354 -0.01707728 -0.0095947119 0.004365986 -19.69366 0 230300 -19.69366 -19.69366 0.00010877587 0.0019556194 -0.0018326762 0.00020338442 -19.69366 0 230400 -19.69366 -19.69366 -0.0029581277 -0.0022202752 -0.002952592 -0.0037015157 -19.69366 0 230500 -19.69366 -19.69366 0.0012388082 0.00049260543 0.00045406705 0.0027697521 -19.69366 0 230600 -19.69366 -19.69366 0.00011176207 0.00077890021 -0.00059095181 0.00014733781 -19.69366 0 230635 -19.69366 -19.69366 0.00028023939 0.0002812818 0.00026922565 0.00029021073 -19.69366 0 Loop time of 16.2718 on 1 procs for 720 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6920026596 -19.6936598826 -19.6936598826 Force two-norm initial, final = 0.227559 2.08881e-06 Force max component initial, final = 0.222002 1.21732e-06 Final line search alpha, max atom move = 1 1.21732e-06 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.715 | 15.715 | 15.715 | 0.0 | 96.58 Neigh | 0.21071 | 0.21071 | 0.21071 | 0.0 | 1.29 Comm | 0.11697 | 0.11697 | 0.11697 | 0.0 | 0.72 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.01 Other | | 0.2276 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134720 ave 134720 max 134720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134720 Ave neighs/atom = 1161.38 Neighbor list builds = 73 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230635 -19.676783 -19.676783 20.056876 2.8554567 -1.5921202 58.907292 -19.676783 0 230700 -19.678685 -19.678685 0.071568826 -0.19326661 0.45697339 -0.049000301 -19.678685 0 230800 -19.678747 -19.678747 -0.015181266 0.0081136436 -0.014385039 -0.039272402 -19.678747 0 230900 -19.678747 -19.678747 -0.016232873 -0.033409779 -0.0015016557 -0.013787183 -19.678747 0 231000 -19.678747 -19.678747 -0.014016349 -0.011645584 -0.0093663742 -0.021037089 -19.678747 0 231100 -19.678747 -19.678747 0.020755242 0.044999167 -0.014686384 0.031952942 -19.678747 0 231200 -19.678747 -19.678747 0.023826254 0.0078894915 0.034002749 0.029586522 -19.678747 0 231300 -19.678747 -19.678747 0.012638198 0.01621859 0.014039767 0.0076562365 -19.678747 0 231318 -19.678747 -19.678747 0.0006099414 -0.00041127764 -0.0012746018 0.0035157036 -19.678747 0 Loop time of 15.3099 on 1 procs for 683 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6767825045 -19.6787471181 -19.6787471181 Force two-norm initial, final = 0.251987 1.73422e-05 Force max component initial, final = 0.247242 1.47546e-05 Final line search alpha, max atom move = 1 1.47546e-05 Iterations, force evaluations = 683 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.862 | 14.862 | 14.862 | 0.0 | 97.07 Neigh | 0.14239 | 0.14239 | 0.14239 | 0.0 | 0.93 Comm | 0.091232 | 0.091232 | 0.091232 | 0.0 | 0.60 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.01 Other | | 0.2131 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134697 ave 134697 max 134697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134697 Ave neighs/atom = 1161.18 Neighbor list builds = 54 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 : 231318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231318 -19.662171 -19.662171 19.91841 0.76788411 -0.60518093 59.592527 -19.662171 0 231400 -19.664085 -19.664085 -1.7458997 -0.42746013 -2.3739111 -2.4363279 -19.664085 0 231500 -19.664133 -19.664133 0.10753583 0.078690943 0.070390637 0.17352591 -19.664133 0 231600 -19.664133 -19.664133 0.042710706 0.11393087 0.091401821 -0.07720057 -19.664133 0 231700 -19.664134 -19.664134 -0.0054419785 0.0078689816 -0.00043864812 -0.023756269 -19.664134 0 231800 -19.664134 -19.664134 8.4342439e-08 -0.00084874556 0.0050491199 -0.0042001214 -19.664134 0 231900 -19.664134 -19.664134 6.3938403e-05 0.00036688281 0.0029999579 -0.0031750255 -19.664134 0 232000 -19.664134 -19.664134 0.0022453284 0.0063428401 0.0031384767 -0.0027453315 -19.664134 0 232059 -19.664134 -19.664134 -1.3173553e-06 2.4183691e-06 -5.274075e-07 -5.8430276e-06 -19.664134 0 Loop time of 15.4896 on 1 procs for 741 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 = -19.6621713913 -19.6641335193 -19.6641335193 Force two-norm initial, final = 0.25458 2.32072e-07 Force max component initial, final = 0.250259 4.90645e-08 Final line search alpha, max atom move = 0.5 2.45323e-08 Iterations, force evaluations = 741 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.017 | 15.017 | 15.017 | 0.0 | 96.95 Neigh | 0.18241 | 0.18241 | 0.18241 | 0.0 | 1.18 Comm | 0.079493 | 0.079493 | 0.079493 | 0.0 | 0.51 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.01 Other | | 0.2096 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134589 ave 134589 max 134589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134589 Ave neighs/atom = 1160.25 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 : 232059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232059 -19.64886 -19.64886 18.591408 -0.79688165 0.0098705888 56.561237 -19.64886 0 232100 -19.650518 -19.650518 -0.62870721 -0.073709962 -0.6243244 -1.1880873 -19.650518 0 232200 -19.650604 -19.650604 -0.12837258 0.16173915 -0.10070911 -0.44614779 -19.650604 0 232300 -19.650606 -19.650606 -0.012692309 -0.13059997 -0.026445744 0.11896878 -19.650606 0 232400 -19.650606 -19.650606 0.044667407 -0.032140713 0.072060334 0.094082598 -19.650606 0 232500 -19.650607 -19.650607 -0.0079861414 -0.022791099 -0.010569623 0.0094022983 -19.650607 0 232600 -19.650607 -19.650607 -0.0019469244 -0.013136924 -0.0021240577 0.0094202082 -19.650607 0 232700 -19.650607 -19.650607 -0.00019274965 -0.00011678317 -0.00034158166 -0.00011988411 -19.650607 0 232800 -19.650607 -19.650607 7.9457421e-05 0.00024919468 -0.00031468252 0.0003038601 -19.650607 0 232900 -19.650607 -19.650607 -0.0004675218 -0.00075049174 -0.00058552813 -6.6545515e-05 -19.650607 0 233000 -19.650607 -19.650607 5.8770328e-05 -2.0480512e-05 0.00016064012 3.6151373e-05 -19.650607 0 233100 -19.650607 -19.650607 -4.2179964e-05 -1.5308492e-05 -7.2416092e-05 -3.8815308e-05 -19.650607 0 233116 -19.650607 -19.650607 -5.3647013e-10 1.3000392e-07 -4.0537491e-08 -9.1075843e-08 -19.650607 0 Loop time of 20.765 on 1 procs for 1057 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 = -19.6488595501 -19.6506066318 -19.6506066318 Force two-norm initial, final = 0.241644 2.32778e-08 Force max component initial, final = 0.237668 5.26948e-09 Final line search alpha, max atom move = 0.5 2.63474e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.23 | 20.23 | 20.23 | 0.0 | 97.42 Neigh | 0.14296 | 0.14296 | 0.14296 | 0.0 | 0.69 Comm | 0.10908 | 0.10908 | 0.10908 | 0.0 | 0.53 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0013773 | 0.0013773 | 0.0013773 | 0.0 | 0.01 Other | | 0.2812 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134449 ave 134449 max 134449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134449 Ave neighs/atom = 1159.04 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 : 233116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233116 -19.637131 -19.637131 16.619184 -1.7848576 0.32196388 51.320447 -19.637131 0 233200 -19.638532 -19.638532 -0.83019156 -1.2707774 0.10658671 -1.326384 -19.638532 0 233300 -19.638564 -19.638564 0.025550991 0.050947784 0.28729587 -0.26159068 -19.638564 0 233400 -19.638566 -19.638566 0.014456441 -0.034948783 -0.009546306 0.087864413 -19.638566 0 233500 -19.638566 -19.638566 -0.042009665 -0.10693525 -0.064624583 0.045530832 -19.638566 0 233600 -19.638567 -19.638567 -0.029951307 -0.0042964777 -0.0045218004 -0.081035643 -19.638567 0 233700 -19.638567 -19.638567 -0.02861753 0.050339699 -0.013508145 -0.12268414 -19.638567 0 233800 -19.638567 -19.638567 -0.047637542 -0.084216778 -0.055899367 -0.0027964791 -19.638567 0 233900 -19.638567 -19.638567 0.003248937 0.0016779807 0.0030276527 0.0050411778 -19.638567 0 234000 -19.638567 -19.638567 0.0020757141 0.0010610067 0.00028070598 0.0048854296 -19.638567 0 234100 -19.638567 -19.638567 0.00015876268 -5.0854016e-05 0.0002214803 0.00030566176 -19.638567 0 234169 -19.638567 -19.638567 -7.885212e-05 -0.00012618128 -5.8153265e-05 -5.2221816e-05 -19.638567 0 Loop time of 21.9218 on 1 procs for 1053 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6371314189 -19.638567467 -19.638567467 Force two-norm initial, final = 0.219395 7.59252e-07 Force max component initial, final = 0.215769 5.30833e-07 Final line search alpha, max atom move = 1 5.30833e-07 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.333 | 21.333 | 21.333 | 0.0 | 97.31 Neigh | 0.12513 | 0.12513 | 0.12513 | 0.0 | 0.57 Comm | 0.13927 | 0.13927 | 0.13927 | 0.0 | 0.64 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.00 Modify | 0.0014145 | 0.0014145 | 0.0014145 | 0.0 | 0.01 Other | | 0.3229 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134374 ave 134374 max 134374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134374 Ave neighs/atom = 1158.4 Neighbor list builds = 59 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234169 -19.627064 -19.627064 14.370225 -2.302023 0.42910755 44.983592 -19.627064 0 234200 -19.628066 -19.628066 4.8633093 2.1119358 7.6881318 4.7898604 -19.628066 0 234300 -19.62817 -19.62817 -0.035770657 -0.049824171 -0.068955117 0.011467316 -19.62817 0 234400 -19.628171 -19.628171 0.0060480968 -0.0014932617 0.023070532 -0.0034329802 -19.628171 0 234500 -19.628172 -19.628172 0.0031502095 -0.0049460745 0.0098253611 0.004571342 -19.628172 0 234600 -19.628172 -19.628172 -0.014899317 0.020211247 -0.017351369 -0.047557829 -19.628172 0 234700 -19.628172 -19.628172 -0.0017518367 0.0065685963 -0.0099456682 -0.0018784383 -19.628172 0 234800 -19.628172 -19.628172 0.001440445 0.0063921227 -0.010785489 0.0087147015 -19.628172 0 234900 -19.628172 -19.628172 0.0018723484 -0.0016154613 0.00070752743 0.0065249791 -19.628172 0 235000 -19.628172 -19.628172 0.00028258729 0.0001716979 0.0007903628 -0.00011429883 -19.628172 0 235100 -19.628172 -19.628172 -0.000185159 -8.9729336e-05 -0.0002486366 -0.00021711106 -19.628172 0 235200 -19.628172 -19.628172 2.1977629e-06 -4.9762547e-06 -1.791944e-06 1.3361488e-05 -19.628172 0 235226 -19.628172 -19.628172 -1.2049474e-09 1.4995816e-08 -1.5665454e-08 -2.9452036e-09 -19.628172 0 Loop time of 24.0333 on 1 procs for 1057 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6270635302 -19.6281717335 -19.6281717335 Force two-norm initial, final = 0.192467 3.11032e-09 Force max component initial, final = 0.189227 5.35292e-10 Final line search alpha, max atom move = 0.5 2.67646e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.478 | 23.478 | 23.478 | 0.0 | 97.69 Neigh | 0.092182 | 0.092182 | 0.092182 | 0.0 | 0.38 Comm | 0.12572 | 0.12572 | 0.12572 | 0.0 | 0.52 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0014341 | 0.0014341 | 0.0014341 | 0.0 | 0.01 Other | | 0.336 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134338 ave 134338 max 134338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134338 Ave neighs/atom = 1158.09 Neighbor list builds = 43 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 : 235226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235226 -19.618632 -19.618632 12.036992 -2.4755452 0.43455835 38.151962 -19.618632 0 235300 -19.619427 -19.619427 1.1709526 0.80315068 2.2889661 0.420741 -19.619427 0 235400 -19.619434 -19.619434 -0.14543832 -0.055234921 -0.39758479 0.016504761 -19.619434 0 235500 -19.619435 -19.619435 -0.14766339 -0.013522426 -0.30149787 -0.12796987 -19.619435 0 235600 -19.619437 -19.619437 -0.33752428 -0.10885729 -0.30115029 -0.60256525 -19.619437 0 235700 -19.619438 -19.619438 0.054077065 0.10666629 0.070087054 -0.014522144 -19.619438 0 235800 -19.619438 -19.619438 -0.069558978 -0.050900665 -0.037615018 -0.12016125 -19.619438 0 235900 -19.619438 -19.619438 0.0025261113 -0.050198403 0.00070176332 0.057074974 -19.619438 0 236000 -19.619438 -19.619438 0.0053879254 0.0046324797 0.0010731387 0.010458158 -19.619438 0 236100 -19.619438 -19.619438 -0.00012262125 -0.00019319588 -0.00020609178 3.1423903e-05 -19.619438 0 236200 -19.619438 -19.619438 1.3466887e-06 2.1342603e-06 3.084133e-06 -1.1783272e-06 -19.619438 0 236283 -19.619438 -19.619438 -6.3190233e-10 -3.3570183e-08 3.5065275e-08 -3.3907985e-09 -19.619438 0 Loop time of 24.3451 on 1 procs for 1057 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6186320917 -19.6194382946 -19.6194382946 Force two-norm initial, final = 0.163397 2.23418e-09 Force max component initial, final = 0.160565 4.99002e-10 Final line search alpha, max atom move = 0.5 2.49501e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.682 | 23.682 | 23.682 | 0.0 | 97.28 Neigh | 0.17803 | 0.17803 | 0.17803 | 0.0 | 0.73 Comm | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.50 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.0013506 | 0.0013506 | 0.0013506 | 0.0 | 0.01 Other | | 0.3621 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134290 ave 134290 max 134290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134290 Ave neighs/atom = 1157.67 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 : 236283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236283 -19.611772 -19.611772 9.8037258 -2.3307624 0.43872855 31.303211 -19.611772 0 236300 -19.612236 -19.612236 -0.8526943 -0.95840788 0.38702302 -1.986698 -19.612236 0 236400 -19.612322 -19.612322 -0.01774837 -0.0076742019 -0.013569268 -0.03200164 -19.612322 0 236500 -19.612322 -19.612322 0.010591387 0.0063823197 0.016055338 0.0093365037 -19.612322 0 236600 -19.612322 -19.612322 0.021570977 0.044423373 0.027351261 -0.0070617041 -19.612322 0 236700 -19.612322 -19.612322 0.00096072076 0.0011436507 -0.00062010814 0.0023586198 -19.612322 0 236800 -19.612322 -19.612322 -0.00046726932 -0.00060482057 0.00048717888 -0.0012841663 -19.612322 0 236900 -19.612322 -19.612322 0.0010497086 0.00078798325 0.0016789682 0.00068217431 -19.612322 0 237000 -19.612322 -19.612322 0.00073383658 0.0008607801 0.0010964303 0.00024429934 -19.612322 0 237100 -19.612322 -19.612322 6.7674186e-06 -1.1829351e-05 -7.2979013e-06 3.9429508e-05 -19.612322 0 237104 -19.612322 -19.612322 -1.9045663e-07 7.6192926e-06 -8.7585801e-06 5.6791755e-07 -19.612322 0 Loop time of 17.0775 on 1 procs for 821 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 = -19.6117716628 -19.6123221265 -19.6123221265 Force two-norm initial, final = 0.134178 6.56653e-08 Force max component initial, final = 0.131796 3.68877e-08 Final line search alpha, max atom move = 0.5 1.84438e-08 Iterations, force evaluations = 821 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.678 | 16.678 | 16.678 | 0.0 | 97.66 Neigh | 0.064886 | 0.064886 | 0.064886 | 0.0 | 0.38 Comm | 0.081783 | 0.081783 | 0.081783 | 0.0 | 0.48 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.00 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.01 Other | | 0.2518 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134278 ave 134278 max 134278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134278 Ave neighs/atom = 1157.57 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237104 -19.606411 -19.606411 7.630545 -2.0024202 0.32421826 24.569837 -19.606411 0 237200 -19.606754 -19.606754 -0.42811905 -0.24161836 -0.68483244 -0.35790635 -19.606754 0 237300 -19.606756 -19.606756 -0.011950099 -0.016536792 0.034440861 -0.053754367 -19.606756 0 237400 -19.606756 -19.606756 -0.077831437 -0.13379855 0.017010279 -0.11670604 -19.606756 0 237500 -19.606757 -19.606757 0.0037788784 0.012117207 0.00090351046 -0.0016840818 -19.606757 0 237600 -19.606757 -19.606757 -0.0011735811 -0.0015465402 -0.00050139517 -0.0014728079 -19.606757 0 237700 -19.606757 -19.606757 -3.0484444e-06 2.8476789e-05 -1.7262333e-05 -2.0359789e-05 -19.606757 0 237800 -19.606757 -19.606757 1.9164761e-07 -1.9536186e-07 -2.2506265e-06 3.0209311e-06 -19.606757 0 237810 -19.606757 -19.606757 1.755569e-09 -1.8930609e-09 4.369042e-09 2.7907258e-09 -19.606757 0 Loop time of 16.1557 on 1 procs for 706 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 = -19.6064109903 -19.606756712 -19.606756712 Force two-norm initial, final = 0.105391 2.03593e-09 Force max component initial, final = 0.103482 4.77879e-10 Final line search alpha, max atom move = 0.5 2.3894e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.74 | 15.74 | 15.74 | 0.0 | 97.43 Neigh | 0.073998 | 0.073998 | 0.073998 | 0.0 | 0.46 Comm | 0.091411 | 0.091411 | 0.091411 | 0.0 | 0.57 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.01 Other | | 0.2488 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134297 ave 134297 max 134297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134297 Ave neighs/atom = 1157.73 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 237810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237810 -19.602482 -19.602482 5.5674098 -1.5681734 0.25328361 18.017119 -19.602482 0 237900 -19.602672 -19.602672 -0.086529182 -0.076708332 -0.089174376 -0.093704839 -19.602672 0 238000 -19.602674 -19.602674 -0.00026267174 -0.0051690429 -0.00076152415 0.0051425518 -19.602674 0 238100 -19.602674 -19.602674 -0.0052063323 -0.007454867 -0.0040168147 -0.0041473152 -19.602674 0 238200 -19.602674 -19.602674 -0.0017753697 -0.0071410422 -0.021572997 0.02338793 -19.602674 0 238300 -19.602674 -19.602674 0.0010939683 0.0020674283 0.00091505615 0.00029942043 -19.602674 0 238341 -19.602674 -19.602674 -0.00075697688 -0.00025481204 -0.0010730645 -0.00094305409 -19.602674 0 Loop time of 11.2681 on 1 procs for 531 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6024821695 -19.6026737355 -19.6026737355 Force two-norm initial, final = 0.0773444 6.18752e-06 Force max component initial, final = 0.0759049 4.52159e-06 Final line search alpha, max atom move = 1 4.52159e-06 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.016 | 11.016 | 11.016 | 0.0 | 97.76 Neigh | 0.039451 | 0.039451 | 0.039451 | 0.0 | 0.35 Comm | 0.05295 | 0.05295 | 0.05295 | 0.0 | 0.47 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.01 Other | | 0.1591 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134282 ave 134282 max 134282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134282 Ave neighs/atom = 1157.6 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 : 238341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238341 -19.599929 -19.599929 3.6070301 -1.0284919 0.16141307 11.688169 -19.599929 0 238400 -19.600011 -19.600011 -0.11837266 -0.32964508 0.018008496 -0.043481403 -19.600011 0 238500 -19.600013 -19.600013 -0.2104038 -0.16777819 -0.30370745 -0.15972577 -19.600013 0 238600 -19.600013 -19.600013 -0.075619241 -0.099189901 -0.11947439 -0.0081934349 -19.600013 0 238700 -19.600014 -19.600014 0.061229755 0.05075841 0.076346335 0.056584519 -19.600014 0 238800 -19.600014 -19.600014 -0.00090373509 -0.0010948675 -0.0011739698 -0.00044236797 -19.600014 0 238900 -19.600014 -19.600014 -0.0016358644 -0.0023968923 -0.0009589149 -0.0015517861 -19.600014 0 239000 -19.600014 -19.600014 -1.0687498e-05 -2.3243005e-05 3.6394488e-06 -1.2458939e-05 -19.600014 0 239047 -19.600014 -19.600014 -2.5836188e-09 4.2916899e-08 1.8874079e-07 -2.3940855e-07 -19.600014 0 Loop time of 16.3713 on 1 procs for 706 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 = -19.599928648 -19.60001432 -19.60001432 Force two-norm initial, final = 0.0502171 9.17153e-09 Force max component initial, final = 0.0492517 2.3847e-09 Final line search alpha, max atom move = 0.5 1.19235e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.02 | 16.02 | 16.02 | 0.0 | 97.85 Neigh | 0.026917 | 0.026917 | 0.026917 | 0.0 | 0.16 Comm | 0.076921 | 0.076921 | 0.076921 | 0.0 | 0.47 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.01 Other | | 0.2467 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134257 ave 134257 max 134257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134257 Ave neighs/atom = 1157.39 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 : 239047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239047 -19.598714 -19.598714 1.6930085 -0.54531254 0.056479031 5.5678589 -19.598714 0 239100 -19.598738 -19.598738 -0.0025991106 -0.0047018527 -0.013067805 0.0099723256 -19.598738 0 239200 -19.598738 -19.598738 0.07160492 0.034286215 0.025938663 0.15458988 -19.598738 0 239300 -19.598738 -19.598738 0.0007345321 0.00077018945 0.00081363808 0.00061976878 -19.598738 0 239400 -19.598738 -19.598738 0.00011188121 0.00042049066 -0.00068686398 0.00060201694 -19.598738 0 239500 -19.598738 -19.598738 -7.6071723e-06 -6.7314004e-06 -4.7052454e-05 3.0962338e-05 -19.598738 0 239600 -19.598738 -19.598738 -1.869366e-07 3.3232222e-09 -1.1420624e-06 5.7792936e-07 -19.598738 0 239700 -19.598738 -19.598738 -3.7087893e-07 -6.9659659e-07 -4.3462054e-07 1.8580359e-08 -19.598738 0 239760 -19.598738 -19.598738 -5.8413586e-11 -9.6589156e-10 -1.3011299e-09 2.0917807e-09 -19.598738 0 Loop time of 17.188 on 1 procs for 713 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 = -19.5987137254 -19.598738494 -19.598738494 Force two-norm initial, final = 0.0240366 5.26978e-11 Force max component initial, final = 0.0234651 9.51924e-12 Final line search alpha, max atom move = 0.5 4.75962e-12 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.79 | 16.79 | 16.79 | 0.0 | 97.68 Neigh | 0.027403 | 0.027403 | 0.027403 | 0.0 | 0.16 Comm | 0.10508 | 0.10508 | 0.10508 | 0.0 | 0.61 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.01 Other | | 0.2643 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134273 ave 134273 max 134273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134273 Ave neighs/atom = 1157.53 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 : 239760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239760 -19.59882 -19.59882 -0.077607173 0.091241255 -0.0074555532 -0.31660722 -19.59882 0 239800 -19.598826 -19.598826 -0.002967594 -0.011922302 -0.0075538551 0.010573375 -19.598826 0 239900 -19.598826 -19.598826 0.027918687 0.052480569 0.068857142 -0.03758165 -19.598826 0 240000 -19.598826 -19.598826 0.04516702 0.060320411 0.07309018 0.0020904696 -19.598826 0 240100 -19.598826 -19.598826 0.033357664 0.014833012 0.08163953 0.0036004495 -19.598826 0 240200 -19.598826 -19.598826 -0.0044830359 -0.06239766 0.021108123 0.02784043 -19.598826 0 240300 -19.598826 -19.598826 0.00099262851 -0.0027206467 0.0022267862 0.003471746 -19.598826 0 240400 -19.598826 -19.598826 0.002113099 0.014269793 0.0098864702 -0.017816966 -19.598826 0 240448 -19.598826 -19.598826 0.00019878166 0.0015724651 -0.001190142 0.00021402192 -19.598826 0 Loop time of 14.2454 on 1 procs for 688 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5988197252 -19.5988262769 -19.5988262769 Force two-norm initial, final = 0.00274277 9.01893e-06 Force max component initial, final = 0.00133439 6.62737e-06 Final line search alpha, max atom move = 1 6.62737e-06 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.985 | 13.985 | 13.985 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064722 | 0.064722 | 0.064722 | 0.0 | 0.45 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.00 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.01 Other | | 0.195 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134289 ave 134289 max 134289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134289 Ave neighs/atom = 1157.66 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 : 240448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240448 -19.600249 -19.600249 -1.8826848 0.56869419 -0.11034017 -6.1064083 -19.600249 0 240500 -19.600277 -19.600277 -0.0325834 0.012369311 -0.0921668 -0.017952711 -19.600277 0 240600 -19.600279 -19.600279 0.015972011 0.020282572 -0.02016992 0.047803382 -19.600279 0 240700 -19.600279 -19.600279 -0.026559419 -0.043364972 -0.026404739 -0.0099085441 -19.600279 0 240800 -19.600279 -19.600279 1.1273411e-05 -0.00021259827 0.00012592562 0.00012049288 -19.600279 0 240900 -19.600279 -19.600279 -0.00010488383 6.1068092e-05 -1.7806373e-07 -0.00037554152 -19.600279 0 241000 -19.600279 -19.600279 0.00011305153 0.00012427116 7.2794756e-05 0.00014208867 -19.600279 0 241100 -19.600279 -19.600279 -1.2195415e-05 -3.424656e-05 -2.7747349e-05 2.5407664e-05 -19.600279 0 241154 -19.600279 -19.600279 -3.1136072e-09 8.0905058e-09 -2.3912624e-08 6.4812972e-09 -19.600279 0 Loop time of 14.8682 on 1 procs for 706 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6002493295 -19.6002786446 -19.6002786446 Force two-norm initial, final = 0.0263185 6.86391e-09 Force max component initial, final = 0.0257363 1.5823e-09 Final line search alpha, max atom move = 0.5 7.91148e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.549 | 14.549 | 14.549 | 0.0 | 97.85 Neigh | 0.011891 | 0.011891 | 0.011891 | 0.0 | 0.08 Comm | 0.080611 | 0.080611 | 0.080611 | 0.0 | 0.54 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.01 Other | | 0.2254 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134284 ave 134284 max 134284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134284 Ave neighs/atom = 1157.62 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 : 241154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241154 -19.603025 -19.603025 -3.6421848 1.0594729 -0.20202583 -11.784002 -19.603025 0 241200 -19.603111 -19.603111 0.49873301 0.38491396 0.98755928 0.1237258 -19.603111 0 241300 -19.603116 -19.603116 0.26813151 0.15949386 0.022497463 0.62240322 -19.603116 0 241400 -19.603117 -19.603117 0.0061954549 -0.023036455 -0.13978415 0.18140697 -19.603117 0 241500 -19.603117 -19.603117 -0.058890477 -0.021156052 -0.17476774 0.019252357 -19.603117 0 241600 -19.603118 -19.603118 -0.0015453557 0.033995942 -0.0057593886 -0.032872621 -19.603118 0 241700 -19.603118 -19.603118 -3.4524169e-05 0.0020756123 -0.0012391985 -0.00093998628 -19.603118 0 241800 -19.603118 -19.603118 2.673979e-05 2.1790862e-05 3.5207719e-05 2.3220788e-05 -19.603118 0 241900 -19.603118 -19.603118 -2.1301699e-06 -2.2002745e-06 -2.1842225e-06 -2.0060128e-06 -19.603118 0 242000 -19.603118 -19.603118 9.7428366e-07 7.5862984e-07 6.6099866e-07 1.5032225e-06 -19.603118 0 242071 -19.603118 -19.603118 6.1619182e-07 9.3612216e-07 5.5420151e-07 3.5825178e-07 -19.603118 0 Loop time of 20.7182 on 1 procs for 917 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6030249429 -19.6031175376 -19.6031175376 Force two-norm initial, final = 0.0506241 4.83747e-09 Force max component initial, final = 0.0496616 3.9445e-09 Final line search alpha, max atom move = 1 3.9445e-09 Iterations, force evaluations = 917 1831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.209 | 20.209 | 20.209 | 0.0 | 97.54 Neigh | 0.093715 | 0.093715 | 0.093715 | 0.0 | 0.45 Comm | 0.10359 | 0.10359 | 0.10359 | 0.0 | 0.50 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.00 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.01 Other | | 0.3099 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134260 ave 134260 max 134260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134260 Ave neighs/atom = 1157.41 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 : 242071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242071 -19.60719 -19.60719 -5.3734417 1.4721691 -0.27951635 -17.312978 -19.60719 0 242100 -19.607362 -19.607362 -0.16605127 -0.44504043 -0.33115521 0.27804183 -19.607362 0 242200 -19.607385 -19.607385 -0.054470134 -0.20890393 -0.22634308 0.27183661 -19.607385 0 242300 -19.607385 -19.607385 -0.027835722 -0.026502823 -0.10638733 0.049382985 -19.607385 0 242400 -19.607386 -19.607386 0.10876155 -0.051669934 0.16504817 0.21290641 -19.607386 0 242500 -19.607386 -19.607386 -0.0059281395 -0.0070324162 0.0052914211 -0.016043423 -19.607386 0 242600 -19.607386 -19.607386 -0.015677897 0.02017532 -0.031639445 -0.035569567 -19.607386 0 242700 -19.607386 -19.607386 -0.0033646775 -0.001762429 -0.0082414904 -9.011325e-05 -19.607386 0 242800 -19.607386 -19.607386 0.00067146898 -0.00078430544 0.0011812269 0.0016174855 -19.607386 0 242900 -19.607386 -19.607386 0.0003390385 0.00045256099 0.0001273153 0.00043723921 -19.607386 0 243000 -19.607386 -19.607386 4.1399929e-07 4.809346e-07 2.3300428e-07 5.2805897e-07 -19.607386 0 243100 -19.607386 -19.607386 1.9870509e-07 1.8502615e-07 3.0919247e-07 1.0189666e-07 -19.607386 0 243190 -19.607386 -19.607386 -1.7147677e-09 -2.3952394e-09 -2.5165143e-09 -2.3254935e-10 -19.607386 0 Loop time of 24.2939 on 1 procs for 1119 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6071898606 -19.607386344 -19.607386344 Force two-norm initial, final = 0.0743034 1.46769e-11 Force max component initial, final = 0.0729518 1.06018e-11 Final line search alpha, max atom move = 1 1.06018e-11 Iterations, force evaluations = 1119 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.754 | 23.754 | 23.754 | 0.0 | 97.78 Neigh | 0.070013 | 0.070013 | 0.070013 | 0.0 | 0.29 Comm | 0.13584 | 0.13584 | 0.13584 | 0.0 | 0.56 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.001452 | 0.001452 | 0.001452 | 0.0 | 0.01 Other | | 0.3327 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134297 ave 134297 max 134297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134297 Ave neighs/atom = 1157.73 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 : 243190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243190 -19.612803 -19.612803 -7.0891754 1.7842492 -0.34494175 -22.706834 -19.612803 0 243200 -19.613046 -19.613046 -3.3271544 -2.2228959 -0.26221625 -7.496351 -19.613046 0 243300 -19.613142 -19.613142 0.050612284 0.077202801 0.029005001 0.04562905 -19.613142 0 243400 -19.613145 -19.613145 -0.028433821 -0.016930061 -0.028865574 -0.039505826 -19.613145 0 243500 -19.613145 -19.613145 -0.0075241426 0.00051606757 -0.00016905342 -0.022919442 -19.613145 0 243600 -19.613145 -19.613145 -0.00019794261 -0.001015052 -0.00039394039 0.00081516462 -19.613145 0 243700 -19.613145 -19.613145 -0.00017406458 -6.1701472e-05 0.00014061835 -0.00060111061 -19.613145 0 243705 -19.613145 -19.613145 -2.2263541e-05 -6.4375945e-05 -4.0054035e-05 3.7639357e-05 -19.613145 0 Loop time of 11.6555 on 1 procs for 515 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6128034608 -19.6131447616 -19.6131447616 Force two-norm initial, final = 0.0973822 4.77717e-07 Force max component initial, final = 0.0956592 2.71118e-07 Final line search alpha, max atom move = 1 2.71118e-07 Iterations, force evaluations = 515 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.347 | 11.347 | 11.347 | 0.0 | 97.35 Neigh | 0.088504 | 0.088504 | 0.088504 | 0.0 | 0.76 Comm | 0.059562 | 0.059562 | 0.059562 | 0.0 | 0.51 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.01 Other | | 0.1598 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134318 ave 134318 max 134318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134318 Ave neighs/atom = 1157.91 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 : 243705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243705 -19.619934 -19.619934 -8.8009775 2.0020237 -0.39029434 -28.014662 -19.619934 0 243800 -19.620456 -19.620456 0.58147248 -0.46214011 -0.9528867 3.1594442 -19.620456 0 243900 -19.620462 -19.620462 0.089725201 0.080832977 0.1167591 0.071583523 -19.620462 0 244000 -19.620462 -19.620462 0.0027959934 0.0032988449 0.0032773326 0.0018118027 -19.620462 0 244100 -19.620462 -19.620462 -7.9193062e-05 -0.00031789405 0.00022354834 -0.00014323348 -19.620462 0 244200 -19.620462 -19.620462 -7.1724883e-06 8.2027171e-06 -2.4400084e-05 -5.3200982e-06 -19.620462 0 244300 -19.620462 -19.620462 -3.4435242e-06 -1.8233816e-06 -3.5785395e-06 -4.9286513e-06 -19.620462 0 244400 -19.620462 -19.620462 -7.3246126e-06 -1.2655522e-05 -5.6500926e-06 -3.6682236e-06 -19.620462 0 244409 -19.620462 -19.620462 -7.1347452e-07 1.5751654e-06 -3.0075324e-06 -7.0805662e-07 -19.620462 0 Loop time of 15.9908 on 1 procs for 704 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 = -19.6199341651 -19.6204619531 -19.6204619531 Force two-norm initial, final = 0.120062 2.83515e-08 Force max component initial, final = 0.117986 1.26625e-08 Final line search alpha, max atom move = 0.5 6.33124e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.546 | 15.546 | 15.546 | 0.0 | 97.22 Neigh | 0.11318 | 0.11318 | 0.11318 | 0.0 | 0.71 Comm | 0.10662 | 0.10662 | 0.10662 | 0.0 | 0.67 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.01 Other | | 0.2232 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134411 ave 134411 max 134411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134411 Ave neighs/atom = 1158.72 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 : 244409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244409 -19.62865 -19.62865 -10.534918 2.0067831 -0.4257743 -33.185762 -19.62865 0 244500 -19.629389 -19.629389 2.0870074 2.796086 1.5182589 1.9466772 -19.629389 0 244600 -19.629403 -19.629403 -0.18788209 -0.28207318 -0.14652619 -0.13504691 -19.629403 0 244700 -19.629404 -19.629404 0.01809498 0.0024564204 0.027061531 0.024766988 -19.629404 0 244800 -19.629404 -19.629404 -0.022527735 0.0093140758 -0.08159844 0.0047011593 -19.629404 0 244900 -19.629404 -19.629404 -0.016454627 -0.013084229 -0.014325175 -0.021954478 -19.629404 0 245000 -19.629404 -19.629404 -0.00041000796 0.00055175033 0.00033360388 -0.0021153781 -19.629404 0 245100 -19.629404 -19.629404 0.00010350929 7.7161105e-05 0.00036799425 -0.00013462747 -19.629404 0 245140 -19.629404 -19.629404 1.6400166e-07 1.3097971e-06 7.5509686e-06 -8.3687607e-06 -19.629404 0 Loop time of 15.4036 on 1 procs for 731 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6286503189 -19.6294039446 -19.6294039446 Force two-norm initial, final = 0.142098 6.43364e-08 Force max component initial, final = 0.139715 3.52334e-08 Final line search alpha, max atom move = 1 3.52334e-08 Iterations, force evaluations = 731 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.85 | 14.85 | 14.85 | 0.0 | 96.41 Neigh | 0.25725 | 0.25725 | 0.25725 | 0.0 | 1.67 Comm | 0.095992 | 0.095992 | 0.095992 | 0.0 | 0.62 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.01 Other | | 0.1989 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134415 ave 134415 max 134415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134415 Ave neighs/atom = 1158.75 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 : 245140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245140 -19.638998 -19.638998 -12.270243 1.7564436 -0.3992832 -38.167888 -19.638998 0 245200 -19.639968 -19.639968 -0.19327717 -0.22950705 -0.13490199 -0.21542249 -19.639968 0 245300 -19.64001 -19.64001 0.18305441 0.15433766 0.24703538 0.1477902 -19.64001 0 245400 -19.640011 -19.640011 -0.014661722 -0.069707685 0.099673401 -0.073950881 -19.640011 0 245500 -19.640011 -19.640011 -0.0038741974 0.053471797 -0.09738016 0.03228577 -19.640011 0 245600 -19.640011 -19.640011 0.00053407433 0.0009244949 -0.00033069485 0.0010084229 -19.640011 0 245700 -19.640011 -19.640011 -0.00056912827 -8.402443e-05 -0.0014296973 -0.00019366308 -19.640011 0 245800 -19.640011 -19.640011 -4.7122225e-06 9.7010731e-07 5.2492861e-06 -2.0356061e-05 -19.640011 0 245846 -19.640011 -19.640011 -2.1944873e-09 1.6133432e-09 -1.719544e-08 8.9986351e-09 -19.640011 0 Loop time of 14.6768 on 1 procs for 706 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 = -19.6389982191 -19.64001074 -19.64001074 Force two-norm initial, final = 0.163266 2.63337e-09 Force max component initial, final = 0.160623 7.07609e-10 Final line search alpha, max atom move = 0.5 3.53804e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.205 | 14.205 | 14.205 | 0.0 | 96.79 Neigh | 0.1851 | 0.1851 | 0.1851 | 0.0 | 1.26 Comm | 0.089827 | 0.089827 | 0.089827 | 0.0 | 0.61 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.01 Other | | 0.1955 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134452 ave 134452 max 134452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134452 Ave neighs/atom = 1159.07 Neighbor list builds = 69 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245846 -19.650966 -19.650966 -13.821219 1.2647179 -0.28085638 -42.447518 -19.650966 0 245900 -19.652202 -19.652202 -0.058066105 -0.46656201 0.56475565 -0.27239195 -19.652202 0 246000 -19.652244 -19.652244 0.15461045 0.28221912 0.2727809 -0.091168676 -19.652244 0 246100 -19.652249 -19.652249 -0.11289558 0.092992659 -0.30172714 -0.12995225 -19.652249 0 246200 -19.652249 -19.652249 -0.1084973 -0.1658981 -0.021159129 -0.13843466 -19.652249 0 246300 -19.65225 -19.65225 -0.0026820985 -0.0095122026 -0.0061978535 0.0076637606 -19.65225 0 246400 -19.65225 -19.65225 -0.0076109739 -0.0044216308 -0.029319024 0.010907733 -19.65225 0 246500 -19.65225 -19.65225 -0.059440521 -0.035186958 -0.038746779 -0.10438783 -19.65225 0 246600 -19.65225 -19.65225 0.038378538 0.059007789 0.04636594 0.009761885 -19.65225 0 246700 -19.65225 -19.65225 -0.0027114857 -0.0057517471 -0.0040357943 0.0016530842 -19.65225 0 246800 -19.65225 -19.65225 -0.0026155534 0.0035050304 0.008823546 -0.020175237 -19.65225 0 246900 -19.65225 -19.65225 -0.0010896665 -0.0015830611 -0.0015952978 -9.064077e-05 -19.65225 0 247000 -19.65225 -19.65225 -0.0011778316 -0.0017660393 0.0013877483 -0.0031552038 -19.65225 0 247100 -19.65225 -19.65225 -0.00083296198 -3.2404129e-05 -0.0019679928 -0.00049848904 -19.65225 0 247200 -19.65225 -19.65225 0.0011599689 0.0017457838 0.00060022407 0.0011338987 -19.65225 0 247300 -19.65225 -19.65225 1.3316214e-05 -2.5443079e-05 -1.0782334e-05 7.6174054e-05 -19.65225 0 247400 -19.65225 -19.65225 -4.9314626e-05 -3.9539213e-05 -3.5701576e-05 -7.270309e-05 -19.65225 0 247500 -19.65225 -19.65225 2.5777918e-05 4.6346766e-05 3.0910191e-05 7.6795956e-08 -19.65225 0 247600 -19.65225 -19.65225 9.8684615e-07 -2.4616386e-06 -1.3564174e-05 1.8986351e-05 -19.65225 0 247613 -19.65225 -19.65225 -1.801393e-09 1.8722555e-07 -2.2939267e-07 3.6762941e-08 -19.65225 0 Loop time of 38.5003 on 1 procs for 1767 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 = -19.6509664764 -19.652249721 -19.652249721 Force two-norm initial, final = 0.181441 1.46346e-08 Force max component initial, final = 0.178546 4.03793e-09 Final line search alpha, max atom move = 0.5 2.01896e-09 Iterations, force evaluations = 1767 3527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.654 | 37.654 | 37.654 | 0.0 | 97.80 Neigh | 0.12899 | 0.12899 | 0.12899 | 0.0 | 0.34 Comm | 0.18138 | 0.18138 | 0.18138 | 0.0 | 0.47 Output | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.00 Modify | 0.01801 | 0.01801 | 0.01801 | 0.0 | 0.05 Other | | 0.517 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134556 ave 134556 max 134556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134556 Ave neighs/atom = 1159.97 Neighbor list builds = 59 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247613 -19.66441 -19.66441 -15.124838 0.45841563 0.00085389502 -45.833785 -19.66441 0 247700 -19.665918 -19.665918 -0.19974057 0.057212017 -0.91109499 0.25466125 -19.665918 0 247800 -19.665939 -19.665939 -0.20198184 -0.20851763 -0.19005613 -0.20737176 -19.665939 0 247900 -19.665939 -19.665939 -0.066224137 -0.19829739 -0.00011953385 -0.00025548273 -19.665939 0 248000 -19.665939 -19.665939 -0.10473705 -0.11591765 -0.10740172 -0.090891783 -19.665939 0 248100 -19.665939 -19.665939 -0.0084690873 0.010580862 -0.061432824 0.0254447 -19.665939 0 248200 -19.665939 -19.665939 0.045087464 0.065426604 0.022517332 0.047318457 -19.665939 0 248300 -19.665939 -19.665939 -0.014370012 -0.019470672 -0.0083731851 -0.015266178 -19.665939 0 248400 -19.665939 -19.665939 0.00067221891 -4.3177436e-05 0.0012400096 0.00081982453 -19.665939 0 248423 -19.665939 -19.665939 0.0001324965 0.00022265257 -1.3257773e-05 0.00018809471 -19.665939 0 Loop time of 17.3166 on 1 procs for 810 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6644099164 -19.6659394897 -19.6659394897 Force two-norm initial, final = 0.195813 1.45564e-06 Force max component initial, final = 0.192687 9.35409e-07 Final line search alpha, max atom move = 0.5 4.67705e-07 Iterations, force evaluations = 810 1615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.865 | 16.865 | 16.865 | 0.0 | 97.39 Neigh | 0.11232 | 0.11232 | 0.11232 | 0.0 | 0.65 Comm | 0.084718 | 0.084718 | 0.084718 | 0.0 | 0.49 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.00 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.01 Other | | 0.2531 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134664 ave 134664 max 134664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134664 Ave neighs/atom = 1160.9 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 : 248423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248423 -19.678951 -19.678951 -15.986309 -0.79278934 0.4973821 -47.663521 -19.678951 0 248500 -19.680608 -19.680608 0.023668138 2.827996 -0.37288949 -2.3841021 -19.680608 0 248600 -19.680637 -19.680637 -0.023792821 0.009904949 -0.025205648 -0.056077765 -19.680637 0 248700 -19.680637 -19.680637 -0.043455255 -0.067249166 -0.12154059 0.058423988 -19.680637 0 248800 -19.680638 -19.680638 -0.0083871227 0.016551842 -0.015231674 -0.026481536 -19.680638 0 248900 -19.680638 -19.680638 0.01300665 0.021777853 0.0026369099 0.014605186 -19.680638 0 248985 -19.680638 -19.680638 -0.00074086501 -0.0026140874 0.00065674547 -0.00026525312 -19.680638 0 Loop time of 12.5051 on 1 procs for 562 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6789508447 -19.6806380528 -19.6806380528 Force two-norm initial, final = 0.203633 1.16921e-05 Force max component initial, final = 0.200265 1.09758e-05 Final line search alpha, max atom move = 1 1.09758e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.108 | 12.108 | 12.108 | 0.0 | 96.82 Neigh | 0.11955 | 0.11955 | 0.11955 | 0.0 | 0.96 Comm | 0.078162 | 0.078162 | 0.078162 | 0.0 | 0.63 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.01 Other | | 0.1985 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134711 ave 134711 max 134711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134711 Ave neighs/atom = 1161.3 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 : 248985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248985 -19.693835 -19.693835 -16.004509 -2.4682942 1.3589709 -46.904203 -19.693835 0 249000 -19.695173 -19.695173 -0.96872798 -0.42555079 -0.31797373 -2.1626594 -19.695173 0 249100 -19.695483 -19.695483 -0.72260557 -1.6769709 -1.0607736 0.56992781 -19.695483 0 249200 -19.695489 -19.695489 0.2084518 0.56075917 0.13357364 -0.068977421 -19.695489 0 249300 -19.695498 -19.695498 -0.010825272 -0.2309752 0.10351895 0.09498043 -19.695498 0 249400 -19.695498 -19.695498 0.003895279 0.018208296 0.013291814 -0.019814273 -19.695498 0 249500 -19.695498 -19.695498 -0.006500109 -0.024547199 -0.022938527 0.027985399 -19.695498 0 249600 -19.695498 -19.695498 -0.0088064495 -0.01484216 -0.01665278 0.0050755916 -19.695498 0 249700 -19.695498 -19.695498 -1.8951889e-05 0.0011999697 -0.0012508519 -5.9734905e-06 -19.695498 0 249800 -19.695498 -19.695498 -9.6503684e-05 -4.2022391e-05 -6.5644272e-05 -0.00018184439 -19.695498 0 249900 -19.695498 -19.695498 -3.0574534e-05 -1.1608597e-05 -3.0864942e-05 -4.9250063e-05 -19.695498 0 250000 -19.695498 -19.695498 -6.7317917e-08 -6.3208447e-08 -8.2796907e-08 -5.5948397e-08 -19.695498 0 250048 -19.695498 -19.695498 4.3260285e-10 1.8150998e-10 6.42428e-10 4.7387057e-10 -19.695498 0 Loop time of 24.4188 on 1 procs for 1063 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 = -19.6938346764 -19.6954978493 -19.6954978493 Force two-norm initial, final = 0.20069 1.77034e-10 Force max component initial, final = 0.196959 4.09009e-11 Final line search alpha, max atom move = 0.5 2.04505e-11 Iterations, force evaluations = 1063 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.839 | 23.839 | 23.839 | 0.0 | 97.63 Neigh | 0.15763 | 0.15763 | 0.15763 | 0.0 | 0.65 Comm | 0.11475 | 0.11475 | 0.11475 | 0.0 | 0.47 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0014403 | 0.0014403 | 0.0014403 | 0.0 | 0.01 Other | | 0.3057 | | | 1.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134810 ave 134810 max 134810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134810 Ave neighs/atom = 1162.16 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250048 -19.707791 -19.707791 -14.758356 -4.5417217 2.6774248 -42.410772 -19.707791 0 250100 -19.70912 -19.70912 -2.6048951 -1.059355 -3.9217855 -2.8335449 -19.70912 0 250200 -19.709172 -19.709172 0.061175063 -0.073117747 -0.099842684 0.35648562 -19.709172 0 250300 -19.709172 -19.709172 -0.097176011 0.019635151 -0.13925881 -0.17190437 -19.709172 0 250400 -19.709173 -19.709173 -0.17069151 -0.2240977 -0.067847398 -0.22012945 -19.709173 0 250500 -19.709174 -19.709174 0.04818477 -0.00018033095 0.1793622 -0.03462756 -19.709174 0 250600 -19.709174 -19.709174 9.2976132e-05 -0.00023900506 0.00060677735 -8.8843893e-05 -19.709174 0 250700 -19.709174 -19.709174 -0.00025699045 -0.0028736068 0.00064281959 0.0014598158 -19.709174 0 250760 -19.709174 -19.709174 7.8533888e-07 1.2951164e-06 8.1376418e-07 2.4713602e-07 -19.709174 0 Loop time of 14.5433 on 1 procs for 712 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 = -19.7077912328 -19.7091739869 -19.7091739869 Force two-norm initial, final = 0.182512 1.02669e-07 Force max component initial, final = 0.177991 2.24806e-08 Final line search alpha, max atom move = 0.5 1.12403e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.116 | 14.116 | 14.116 | 0.0 | 97.06 Neigh | 0.14012 | 0.14012 | 0.14012 | 0.0 | 0.96 Comm | 0.074643 | 0.074643 | 0.074643 | 0.0 | 0.51 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.00 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.01 Other | | 0.2118 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134926 ave 134926 max 134926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134926 Ave neighs/atom = 1163.16 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250760 -19.71909 -19.71909 -11.826247 -6.7047377 4.5102906 -33.284294 -19.71909 0 250800 -19.719904 -19.719904 0.21289846 -0.23235318 -0.1412244 1.012273 -19.719904 0 250900 -19.719962 -19.719962 0.036805449 0.050094423 -0.074651628 0.13497355 -19.719962 0 251000 -19.719965 -19.719965 -0.21677806 -0.083393608 -0.27602081 -0.29091977 -19.719965 0 251100 -19.719966 -19.719966 0.060265705 0.076699432 0.075343542 0.02875414 -19.719966 0 251200 -19.719966 -19.719966 0.030843373 0.05480217 0.04743531 -0.0097073596 -19.719966 0 251300 -19.719966 -19.719966 0.0087902162 -0.011396577 -0.016697964 0.05446519 -19.719966 0 251400 -19.719966 -19.719966 -0.025184796 -0.026367109 -0.025703106 -0.023484173 -19.719966 0 251500 -19.719967 -19.719967 -0.0094127999 -0.013182712 0.0014211941 -0.016476881 -19.719967 0 251600 -19.719967 -19.719967 -0.0040536799 -0.0026381207 -0.0089268919 -0.0005960271 -19.719967 0 251700 -19.719967 -19.719967 0.0027702937 0.00050304042 0.001837877 0.0059699638 -19.719967 0 251800 -19.719967 -19.719967 -0.0010209905 0.0036283814 -0.0019103211 -0.0047810318 -19.719967 0 251868 -19.719967 -19.719967 6.1883238e-07 3.522739e-05 -3.0941021e-05 -2.4298711e-06 -19.719967 0 Loop time of 22.977 on 1 procs for 1108 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 = -19.7190898917 -19.7199665086 -19.7199665086 Force two-norm initial, final = 0.146239 1.06479e-06 Force max component initial, final = 0.13962 2.98409e-07 Final line search alpha, max atom move = 0.5 1.49204e-07 Iterations, force evaluations = 1108 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.443 | 22.443 | 22.443 | 0.0 | 97.68 Neigh | 0.085463 | 0.085463 | 0.085463 | 0.0 | 0.37 Comm | 0.11032 | 0.11032 | 0.11032 | 0.0 | 0.48 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.0013938 | 0.0013938 | 0.0013938 | 0.0 | 0.01 Other | | 0.3362 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134962 ave 134962 max 134962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134962 Ave neighs/atom = 1163.47 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 : 251868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251868 -19.725997 -19.725997 -7.2140542 -8.5700878 6.6964845 -19.768559 -19.725997 0 251900 -19.726314 -19.726314 1.2281609 -1.1272904 2.9286466 1.8831265 -19.726314 0 252000 -19.726348 -19.726348 -0.016733823 0.11321488 -0.10587957 -0.05753678 -19.726348 0 252100 -19.726349 -19.726349 -0.19283356 -0.047619922 -0.30898058 -0.22190016 -19.726349 0 252200 -19.72635 -19.72635 -0.079184965 -0.071921099 0.10693636 -0.27257015 -19.72635 0 252300 -19.726351 -19.726351 0.0015526355 -0.047172149 0.025379258 0.026450797 -19.726351 0 252400 -19.726351 -19.726351 0.0044171089 0.013103659 -0.0041887144 0.0043363818 -19.726351 0 252500 -19.726351 -19.726351 -0.00096896905 0.0028573043 -0.0026882047 -0.0030760068 -19.726351 0 252581 -19.726351 -19.726351 2.6904419e-06 3.2730838e-05 3.185272e-05 -5.6512233e-05 -19.726351 0 Loop time of 14.517 on 1 procs for 713 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 = -19.7259973107 -19.7263514634 -19.7263514634 Force two-norm initial, final = 0.0962227 3.96997e-07 Force max component initial, final = 0.0828935 2.3698e-07 Final line search alpha, max atom move = 0.5 1.1849e-07 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.183 | 14.183 | 14.183 | 0.0 | 97.70 Neigh | 0.064641 | 0.064641 | 0.064641 | 0.0 | 0.45 Comm | 0.073505 | 0.073505 | 0.073505 | 0.0 | 0.51 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.01 Other | | 0.1944 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135006 ave 135006 max 135006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135006 Ave neighs/atom = 1163.84 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 : 252581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252581 -19.727624 -19.727624 -1.6028917 -9.678949 8.7605832 -3.8903093 -19.727624 0 252600 -19.727691 -19.727691 -3.1743341 -3.687905 -2.4274898 -3.4076074 -19.727691 0 252700 -19.727699 -19.727699 0.16643993 0.23265174 0.063422668 0.20324538 -19.727699 0 252800 -19.727701 -19.727701 -0.13136974 0.058929315 -0.12078524 -0.33225329 -19.727701 0 252900 -19.727702 -19.727702 0.0013036264 -0.045275806 -0.14081049 0.18999717 -19.727702 0 253000 -19.727703 -19.727703 -0.0056157055 -0.081418568 0.051155464 0.013415987 -19.727703 0 253100 -19.727703 -19.727703 -0.0093876691 -0.0050812024 -0.014045126 -0.0090366792 -19.727703 0 253200 -19.727703 -19.727703 -0.048059462 -0.040386012 -0.079883322 -0.023909052 -19.727703 0 253300 -19.727703 -19.727703 0.00022178458 -0.0010779126 -4.7805534e-05 0.0017910719 -19.727703 0 253400 -19.727703 -19.727703 -0.00017280499 -0.00047196934 -0.0002547967 0.00020835106 -19.727703 0 253500 -19.727703 -19.727703 0.00037300113 0.00024410507 9.4037525e-05 0.00078086079 -19.727703 0 253528 -19.727703 -19.727703 2.1216476e-05 7.6385032e-05 9.3386415e-05 -0.00010612202 -19.727703 0 Loop time of 21.7753 on 1 procs for 947 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7276238778 -19.7277031798 -19.7277031798 Force two-norm initial, final = 0.057692 7.79531e-07 Force max component initial, final = 0.040577 4.44898e-07 Final line search alpha, max atom move = 1 4.44898e-07 Iterations, force evaluations = 947 1891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.379 | 21.379 | 21.379 | 0.0 | 98.18 Neigh | 0.017371 | 0.017371 | 0.017371 | 0.0 | 0.08 Comm | 0.097463 | 0.097463 | 0.097463 | 0.0 | 0.45 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.00 Modify | 0.0014019 | 0.0014019 | 0.0014019 | 0.0 | 0.01 Other | | 0.2796 | | | 1.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135012 ave 135012 max 135012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135012 Ave neighs/atom = 1163.9 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 : 253528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253528 -19.724509 -19.724509 3.6397562 -9.8689396 10.154876 10.633332 -19.724509 0 253600 -19.724626 -19.724626 -0.26745295 -0.23767644 -0.34095859 -0.22372382 -19.724626 0 253700 -19.724629 -19.724629 0.038253084 -0.011789726 -0.13876777 0.26531675 -19.724629 0 253800 -19.72463 -19.72463 0.041115448 0.075466902 0.01484993 0.033029511 -19.72463 0 253900 -19.72463 -19.72463 -0.00050899854 -0.002471113 0.026977499 -0.026033382 -19.72463 0 254000 -19.72463 -19.72463 0.012417334 0.0098715508 0.015077437 0.012303013 -19.72463 0 254100 -19.72463 -19.72463 -0.0020501506 -0.003865926 -0.0039810594 0.0016965338 -19.72463 0 254200 -19.72463 -19.72463 0.00068924625 0.0017691979 0.0021007539 -0.001802213 -19.72463 0 254249 -19.72463 -19.72463 1.0858887e-05 1.4795524e-05 2.1773096e-06 1.5603827e-05 -19.72463 0 Loop time of 26.9176 on 1 procs for 721 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 = -19.7245087686 -19.7246295807 -19.7246295807 Force two-norm initial, final = 0.0749925 1.44408e-06 Force max component initial, final = 0.044576 3.53665e-07 Final line search alpha, max atom move = 0.5 1.76833e-07 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.322 | 26.322 | 26.322 | 0.0 | 97.79 Neigh | 0.049594 | 0.049594 | 0.049594 | 0.0 | 0.18 Comm | 0.16996 | 0.16996 | 0.16996 | 0.0 | 0.63 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.00 Other | | 0.3751 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135064 ave 135064 max 135064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135064 Ave neighs/atom = 1164.34 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 : 254249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254249 -19.71765 -19.71765 8.2386351 1.5868188 0.39962092 22.729466 -19.71765 0 254300 -19.717979 -19.717979 -1.052417 -1.5431723 -0.61849124 -0.99558749 -19.717979 0 254400 -19.717985 -19.717985 -0.20067766 0.036676139 -0.13014335 -0.50856577 -19.717985 0 254500 -19.717988 -19.717988 0.042665153 -0.10703025 0.2551555 -0.020129791 -19.717988 0 254600 -19.71799 -19.71799 -0.14640173 -0.098209011 -0.15777351 -0.18322268 -19.71799 0 254700 -19.717993 -19.717993 0.15045689 0.2239916 0.18522161 0.042157469 -19.717993 0 254800 -19.717993 -19.717993 0.040937792 0.095197978 -0.0263861 0.054001496 -19.717993 0 254900 -19.717993 -19.717993 0.00090452062 -0.0031833611 0.00417431 0.0017226129 -19.717993 0 255000 -19.717993 -19.717993 0.00013765105 0.00035832416 0.000278817 -0.00022418802 -19.717993 0 255100 -19.717993 -19.717993 0.00015515468 0.00021054109 0.0002280737 2.684925e-05 -19.717993 0 255200 -19.717993 -19.717993 5.733888e-06 4.7252243e-06 5.3091067e-06 7.1673329e-06 -19.717993 0 255253 -19.717993 -19.717993 -6.6378264e-09 -5.1429335e-07 -3.4858996e-07 8.4296983e-07 -19.717993 0 Loop time of 32.5291 on 1 procs for 1004 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7176497493 -19.7179930839 -19.7179930839 Force two-norm initial, final = 0.0973554 7.28183e-09 Force max component initial, final = 0.0952936 3.53396e-09 Final line search alpha, max atom move = 1 3.53396e-09 Iterations, force evaluations = 1004 2007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.842 | 31.842 | 31.842 | 0.0 | 97.89 Neigh | 0.050816 | 0.050816 | 0.050816 | 0.0 | 0.16 Comm | 0.1324 | 0.1324 | 0.1324 | 0.0 | 0.41 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.00 Modify | 0.0015829 | 0.0015829 | 0.0015829 | 0.0 | 0.00 Other | | 0.502 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134937 ave 134937 max 134937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134937 Ave neighs/atom = 1163.25 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 : 255253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255253 -19.710593 -19.710593 8.5987956 -8.3510329 9.4574665 24.689953 -19.710593 0 255300 -19.710984 -19.710984 -0.28808828 -0.22903352 -0.57451513 -0.060716174 -19.710984 0 255400 -19.710998 -19.710998 -0.21155658 -0.43218725 -0.14700431 -0.055478189 -19.710998 0 255500 -19.710998 -19.710998 -0.058971383 0.03455675 0.11408155 -0.32555245 -19.710998 0 255600 -19.710998 -19.710998 0.12668516 -0.060289653 0.18203789 0.25830724 -19.710998 0 255700 -19.710999 -19.710999 0.013309006 0.020625094 0.0055008297 0.013801094 -19.710999 0 255800 -19.710999 -19.710999 -0.011089447 -0.025355485 -0.024086396 0.016173539 -19.710999 0 255900 -19.710999 -19.710999 -0.0059122069 0.012579772 -0.01837833 -0.011938062 -19.710999 0 256000 -19.710999 -19.710999 0.0020276196 0.0008648008 0.0035985201 0.0016195378 -19.710999 0 256100 -19.710999 -19.710999 -0.0011976106 4.6385555e-05 -0.0045068229 0.0008676056 -19.710999 0 256200 -19.710999 -19.710999 -0.0007633815 0.0015762602 -6.2299048e-05 -0.0038041057 -19.710999 0 256300 -19.710999 -19.710999 0.002405919 0.0019304432 0.0025657398 0.0027215738 -19.710999 0 256328 -19.710999 -19.710999 -6.658365e-06 -3.7262879e-05 -2.9215045e-05 4.6502829e-05 -19.710999 0 Loop time of 30.3597 on 1 procs for 1075 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7105928646 -19.7109986048 -19.7109986048 Force two-norm initial, final = 0.118029 3.28141e-07 Force max component initial, final = 0.103536 1.94995e-07 Final line search alpha, max atom move = 0.5 9.74977e-08 Iterations, force evaluations = 1075 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.623 | 29.623 | 29.623 | 0.0 | 97.57 Neigh | 0.14748 | 0.14748 | 0.14748 | 0.0 | 0.49 Comm | 0.16035 | 0.16035 | 0.16035 | 0.0 | 0.53 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.0015788 | 0.0015788 | 0.0015788 | 0.0 | 0.01 Other | | 0.4267 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134862 ave 134862 max 134862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134862 Ave neighs/atom = 1162.6 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 : 256328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256328 -19.702526 -19.702526 10.011191 -7.3835776 8.8624524 28.554697 -19.702526 0 256400 -19.703026 -19.703026 -0.40106533 -0.89905653 -0.24616284 -0.057976623 -19.703026 0 256500 -19.703032 -19.703032 -0.41798481 0.071216558 -0.45737783 -0.86779316 -19.703032 0 256600 -19.703035 -19.703035 0.26072467 -0.063851195 0.43201325 0.41401195 -19.703035 0 256700 -19.70304 -19.70304 0.051609848 -0.81171568 0.6355293 0.33101592 -19.70304 0 256800 -19.703042 -19.703042 0.00045524931 0.00048614281 -0.00097148867 0.0018510938 -19.703042 0 256900 -19.703042 -19.703042 0.00067150835 0.0013078947 0.00056820846 0.00013842193 -19.703042 0 257000 -19.703042 -19.703042 -0.00012022769 -0.0001864118 -6.4219086e-05 -0.00011005217 -19.703042 0 257034 -19.703042 -19.703042 -2.14229e-08 -2.9556496e-08 -6.8062353e-08 3.3350148e-08 -19.703042 0 Loop time of 20.0528 on 1 procs for 706 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7025263035 -19.7030418354 -19.7030418354 Force two-norm initial, final = 0.131211 1.92121e-08 Force max component initial, final = 0.119771 3.32399e-09 Final line search alpha, max atom move = 0.5 1.662e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.61 | 19.61 | 19.61 | 0.0 | 97.79 Neigh | 0.073869 | 0.073869 | 0.073869 | 0.0 | 0.37 Comm | 0.0911 | 0.0911 | 0.0911 | 0.0 | 0.45 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.01 Other | | 0.2762 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134813 ave 134813 max 134813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134813 Ave neighs/atom = 1162.18 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 : 257034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257034 -19.694774 -19.694774 9.8601515 -6.2801191 7.7141652 28.146408 -19.694774 0 257100 -19.695253 -19.695253 -0.11162893 -0.093444413 -0.63952033 0.39807794 -19.695253 0 257200 -19.695268 -19.695268 0.044681378 0.064219451 0.078539599 -0.0087149163 -19.695268 0 257300 -19.695268 -19.695268 0.0049055527 0.0026207178 0.00063490502 0.011461035 -19.695268 0 257400 -19.695268 -19.695268 0.0069830627 4.995729e-05 -0.0029869535 0.023886184 -19.695268 0 257500 -19.695268 -19.695268 0.0041062655 -0.013306071 0.015623461 0.010001407 -19.695268 0 257600 -19.695268 -19.695268 0.0021845423 -0.00027215231 0.0047006056 0.0021251737 -19.695268 0 257700 -19.695268 -19.695268 0.0012438504 0.0012143215 0.001446711 0.0010705187 -19.695268 0 257746 -19.695268 -19.695268 2.7617942e-05 2.503021e-05 3.1098248e-05 2.6725368e-05 -19.695268 0 Loop time of 19.2048 on 1 procs for 712 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 = -19.6947735352 -19.695268037 -19.695268037 Force two-norm initial, final = 0.127265 6.93434e-07 Force max component initial, final = 0.118092 1.3104e-07 Final line search alpha, max atom move = 0.5 6.55201e-08 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.747 | 18.747 | 18.747 | 0.0 | 97.62 Neigh | 0.098453 | 0.098453 | 0.098453 | 0.0 | 0.51 Comm | 0.088505 | 0.088505 | 0.088505 | 0.0 | 0.46 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.01 Other | | 0.2695 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134804 ave 134804 max 134804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134804 Ave neighs/atom = 1162.1 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 : 257746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257746 -19.688012 -19.688012 8.7460612 -5.1069894 6.3248074 25.020366 -19.688012 0 257800 -19.68837 -19.68837 -0.10306723 -0.73312291 0.97814219 -0.55422097 -19.68837 0 257900 -19.688402 -19.688402 -0.065565102 -0.05888156 -0.13057233 -0.0072414134 -19.688402 0 258000 -19.688403 -19.688403 0.022882305 -0.031614694 -0.033128287 0.1333899 -19.688403 0 258100 -19.688403 -19.688403 -6.732022e-06 8.2811207e-05 -0.000105419 2.4117321e-06 -19.688403 0 258200 -19.688403 -19.688403 -0.0016109431 -0.0017666586 -0.0016913382 -0.0013748324 -19.688403 0 258300 -19.688403 -19.688403 -1.8525683e-05 -2.7882009e-05 -3.9518718e-05 1.1823677e-05 -19.688403 0 258367 -19.688403 -19.688403 -1.2305645e-05 7.426642e-06 -6.847368e-06 -3.7496209e-05 -19.688403 0 Loop time of 19.4227 on 1 procs for 621 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6880123533 -19.6884028486 -19.6884028486 Force two-norm initial, final = 0.112197 1.63466e-07 Force max component initial, final = 0.105006 1.57359e-07 Final line search alpha, max atom move = 1 1.57359e-07 Iterations, force evaluations = 621 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.934 | 18.934 | 18.934 | 0.0 | 97.48 Neigh | 0.10247 | 0.10247 | 0.10247 | 0.0 | 0.53 Comm | 0.11618 | 0.11618 | 0.11618 | 0.0 | 0.60 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.00 Other | | 0.269 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134784 ave 134784 max 134784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134784 Ave neighs/atom = 1161.93 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258367 -19.682598 -19.682598 7.0650833 -3.8679994 4.8488693 20.21438 -19.682598 0 258400 -19.682837 -19.682837 0.89976742 1.072818 2.7043076 -1.0778234 -19.682837 0 258500 -19.682857 -19.682857 0.0034263761 0.0017091178 -0.0032886945 0.011858705 -19.682857 0 258600 -19.682857 -19.682857 -0.0032054185 0.016633961 -0.020054948 -0.0061952682 -19.682857 0 258700 -19.682857 -19.682857 0.0029143848 0.0024348628 0.0028046715 0.0035036201 -19.682857 0 258800 -19.682857 -19.682857 0.0039881347 0.0060019372 0.0060661894 -0.00010372257 -19.682857 0 258900 -19.682857 -19.682857 5.9796942e-05 4.6506999e-05 2.6379554e-05 0.00010650427 -19.682857 0 259000 -19.682857 -19.682857 1.6914381e-05 6.7933294e-05 -6.1097863e-05 4.3907711e-05 -19.682857 0 259073 -19.682857 -19.682857 -4.7658914e-08 -4.4813165e-08 -2.6430977e-08 -7.17326e-08 -19.682857 0 Loop time of 25.3795 on 1 procs for 706 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 = -19.6825979512 -19.6828572435 -19.6828572435 Force two-norm initial, final = 0.0902172 1.26047e-08 Force max component initial, final = 0.0848579 3.04426e-09 Final line search alpha, max atom move = 0.5 1.52213e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.751 | 24.751 | 24.751 | 0.0 | 97.52 Neigh | 0.11203 | 0.11203 | 0.11203 | 0.0 | 0.44 Comm | 0.13053 | 0.13053 | 0.13053 | 0.0 | 0.51 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0014389 | 0.0014389 | 0.0014389 | 0.0 | 0.01 Other | | 0.384 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134751 ave 134751 max 134751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134751 Ave neighs/atom = 1161.65 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 : 259073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259073 -19.678704 -19.678704 5.0900068 -2.7027032 3.3715077 14.601216 -19.678704 0 259100 -19.678829 -19.678829 -2.6008917 -2.2321244 -1.369084 -4.2014667 -19.678829 0 259200 -19.678843 -19.678843 0.068499606 0.081711825 0.032645347 0.091141645 -19.678843 0 259300 -19.678843 -19.678843 0.045837378 0.054575221 0.055396477 0.027540437 -19.678843 0 259400 -19.678844 -19.678844 0.044992053 0.072144831 0.035303508 0.027527821 -19.678844 0 259500 -19.678844 -19.678844 0.0012594707 0.00042456839 0.00013448535 0.0032193584 -19.678844 0 259600 -19.678844 -19.678844 -0.00039186172 0.00046721772 -0.0018996019 0.00025679903 -19.678844 0 259700 -19.678844 -19.678844 -0.00013367764 -0.00018136083 -0.00012143267 -9.8239431e-05 -19.678844 0 259754 -19.678844 -19.678844 -8.3822679e-06 2.6224087e-05 -6.3204773e-05 1.1833882e-05 -19.678844 0 Loop time of 22.5748 on 1 procs for 681 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6787042622 -19.6788442502 -19.6788442502 Force two-norm initial, final = 0.0650074 2.9345e-07 Force max component initial, final = 0.0613075 2.6542e-07 Final line search alpha, max atom move = 1 2.6542e-07 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.979 | 21.979 | 21.979 | 0.0 | 97.36 Neigh | 0.061013 | 0.061013 | 0.061013 | 0.0 | 0.27 Comm | 0.16002 | 0.16002 | 0.16002 | 0.0 | 0.71 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0018206 | 0.0018206 | 0.0018206 | 0.0 | 0.01 Other | | 0.3722 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134664 ave 134664 max 134664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134664 Ave neighs/atom = 1160.9 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 : 259754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259754 -19.67641 -19.67641 3.0535151 -1.523692 1.9666505 8.7175866 -19.67641 0 259800 -19.676463 -19.676463 -0.029455877 -0.047375163 0.019686638 -0.060679107 -19.676463 0 259900 -19.676465 -19.676465 0.0078746833 -0.022035103 0.035946919 0.0097122342 -19.676465 0 260000 -19.676465 -19.676465 -0.0026516964 0.0085903899 -0.010297691 -0.0062477881 -19.676465 0 260100 -19.676465 -19.676465 -0.0044756945 0.012234924 -0.021385395 -0.0042766126 -19.676465 0 260200 -19.676465 -19.676465 -0.0042072333 -0.0015522253 -0.0011422107 -0.0099272639 -19.676465 0 260300 -19.676465 -19.676465 0.0059685257 0.0080915694 0.010499582 -0.00068557428 -19.676465 0 260398 -19.676465 -19.676465 -0.0012402829 -0.00046815187 0.00095851598 -0.0042112128 -19.676465 0 Loop time of 20.382 on 1 procs for 644 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6764103735 -19.6764648376 -19.6764648376 Force two-norm initial, final = 0.0387562 1.83531e-05 Force max component initial, final = 0.0366091 1.76847e-05 Final line search alpha, max atom move = 1 1.76847e-05 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.863 | 19.863 | 19.863 | 0.0 | 97.45 Neigh | 0.041291 | 0.041291 | 0.041291 | 0.0 | 0.20 Comm | 0.15092 | 0.15092 | 0.15092 | 0.0 | 0.74 Output | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.00 Modify | 0.001915 | 0.001915 | 0.001915 | 0.0 | 0.01 Other | | 0.3243 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134660 ave 134660 max 134660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134660 Ave neighs/atom = 1160.86 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 : 260398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260398 -19.675749 -19.675749 0.88233647 -0.45499934 0.58149009 2.5205187 -19.675749 0 260400 -19.675749 -19.675749 0.11718853 0.55524233 0.28182248 -0.48549921 -19.675749 0 260500 -19.67576 -19.67576 -0.024757206 -0.17516702 -0.11482242 0.21571782 -19.67576 0 260600 -19.67576 -19.67576 -0.00043052136 -0.0021097776 0.0016355856 -0.00081737211 -19.67576 0 260700 -19.67576 -19.67576 0.00036306952 0.00025121666 0.0015034408 -0.00066544893 -19.67576 0 260800 -19.67576 -19.67576 -0.0007889301 -0.00084267832 -0.00083590123 -0.00068821074 -19.67576 0 260900 -19.67576 -19.67576 -0.00017147117 -0.00030233098 -0.00036933281 0.00015725028 -19.67576 0 261000 -19.67576 -19.67576 2.6810236e-06 2.023844e-06 1.5688034e-06 4.4504234e-06 -19.67576 0 261100 -19.67576 -19.67576 6.8810196e-08 7.392189e-08 5.8372707e-08 7.4135989e-08 -19.67576 0 261104 -19.67576 -19.67576 -8.7041482e-10 1.0635311e-09 -2.7752653e-09 -8.9951032e-10 -19.67576 0 Loop time of 21.38 on 1 procs for 706 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6757486768 -19.6757602465 -19.6757602465 Force two-norm initial, final = 0.0115215 3.8862e-10 Force max component initial, final = 0.0105858 9.60507e-11 Final line search alpha, max atom move = 0.5 4.80254e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.724 | 20.724 | 20.724 | 0.0 | 96.93 Neigh | 0.017327 | 0.017327 | 0.017327 | 0.0 | 0.08 Comm | 0.19118 | 0.19118 | 0.19118 | 0.0 | 0.89 Output | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.00 Modify | 0.002259 | 0.002259 | 0.002259 | 0.0 | 0.01 Other | | 0.4449 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134625 ave 134625 max 134625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134625 Ave neighs/atom = 1160.56 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 : 261104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261104 -19.676725 -19.676725 -1.1660889 0.64122612 -0.73981595 -3.3996769 -19.676725 0 261200 -19.67674 -19.67674 0.12895361 0.15931479 0.12815466 0.099391389 -19.67674 0 261300 -19.67674 -19.67674 -0.0012633273 -0.0010569649 -0.0022914049 -0.00044161198 -19.67674 0 261400 -19.67674 -19.67674 -0.00032005314 -0.00043989916 0.00011943315 -0.0006396934 -19.67674 0 261500 -19.67674 -19.67674 -1.9131249e-06 -1.6933976e-05 1.1967523e-05 -7.7292156e-07 -19.67674 0 261600 -19.67674 -19.67674 -5.1348553e-07 -4.4208245e-07 -3.659683e-06 2.5613088e-06 -19.67674 0 261700 -19.67674 -19.67674 5.9023871e-09 2.1339315e-08 -1.1139996e-08 7.5078419e-09 -19.67674 0 261800 -19.67674 -19.67674 1.0732352e-10 -1.3708458e-10 -8.703923e-10 1.3294474e-09 -19.67674 0 261837 -19.67674 -19.67674 -6.847322e-10 -3.8397348e-09 -5.1659852e-10 2.3021367e-09 -19.67674 0 Loop time of 24.6076 on 1 procs for 733 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6767253711 -19.6767403622 -19.6767403622 Force two-norm initial, final = 0.0153157 1.93374e-11 Force max component initial, final = 0.0142786 1.61261e-11 Final line search alpha, max atom move = 1 1.61261e-11 Iterations, force evaluations = 733 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.046 | 24.046 | 24.046 | 0.0 | 97.72 Neigh | 0.014651 | 0.014651 | 0.014651 | 0.0 | 0.06 Comm | 0.20161 | 0.20161 | 0.20161 | 0.0 | 0.82 Output | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.00 Modify | 0.0024438 | 0.0024438 | 0.0024438 | 0.0 | 0.01 Other | | 0.3425 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134623 ave 134623 max 134623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134623 Ave neighs/atom = 1160.54 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 : 261837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261837 -19.679328 -19.679328 -3.1798355 1.6870629 -2.0383608 -9.1882087 -19.679328 0 261900 -19.679388 -19.679388 -0.3043543 -0.46496576 -0.072157234 -0.37593991 -19.679388 0 262000 -19.67939 -19.67939 -0.087277241 -0.11162566 -0.13211729 -0.01808877 -19.67939 0 262100 -19.67939 -19.67939 -0.094339756 -0.14338305 0.06255845 -0.20219466 -19.67939 0 262200 -19.679391 -19.679391 0.046634143 0.077128639 0.035028512 0.027745278 -19.679391 0 262300 -19.679391 -19.679391 -0.00032059827 -0.00050358966 -0.00012282876 -0.0003353764 -19.679391 0 262400 -19.679391 -19.679391 -1.8480461e-05 -0.00018330257 -4.1457523e-05 0.00016931871 -19.679391 0 262500 -19.679391 -19.679391 -9.9011186e-06 5.0112118e-05 -7.2418939e-06 -7.257358e-05 -19.679391 0 262582 -19.679391 -19.679391 8.0660632e-06 3.2064187e-05 -2.5036714e-05 1.7170717e-05 -19.679391 0 Loop time of 22.9802 on 1 procs for 745 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6793281213 -19.6793911748 -19.6793911748 Force two-norm initial, final = 0.0408627 1.85851e-07 Force max component initial, final = 0.0385888 1.34647e-07 Final line search alpha, max atom move = 1 1.34647e-07 Iterations, force evaluations = 745 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.241 | 22.241 | 22.241 | 0.0 | 96.78 Neigh | 0.024563 | 0.024563 | 0.024563 | 0.0 | 0.11 Comm | 0.25161 | 0.25161 | 0.25161 | 0.0 | 1.09 Output | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.00 Modify | 0.0024469 | 0.0024469 | 0.0024469 | 0.0 | 0.01 Other | | 0.4604 | | | 2.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134653 ave 134653 max 134653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134653 Ave neighs/atom = 1160.8 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 : 262582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262582 -19.683515 -19.683515 -5.0632218 2.7264137 -3.3303776 -14.585701 -19.683515 0 262600 -19.683644 -19.683644 -0.12959734 -0.35639184 0.25523799 -0.28763817 -19.683644 0 262700 -19.683664 -19.683664 -0.072282653 -0.043748945 -0.098926698 -0.074172317 -19.683664 0 262800 -19.683665 -19.683665 -0.087982952 -0.19471398 -0.020340871 -0.048894003 -19.683665 0 262900 -19.683665 -19.683665 0.042092508 0.049295978 0.060491905 0.016489642 -19.683665 0 263000 -19.683665 -19.683665 0.0010557532 0.0002071511 0.0021263079 0.00083380067 -19.683665 0 263100 -19.683665 -19.683665 0.00057730449 0.00020275527 0.0011447146 0.00038444363 -19.683665 0 263200 -19.683665 -19.683665 0.0017700578 0.00029441598 0.0041384285 0.00087732898 -19.683665 0 263300 -19.683665 -19.683665 3.4797698e-05 0.00011010836 -4.8147213e-05 4.2431947e-05 -19.683665 0 263364 -19.683665 -19.683665 8.1598909e-06 -6.5877966e-05 -0.00015063673 0.00024099436 -19.683665 0 Loop time of 30.1091 on 1 procs for 782 steps with 116 atoms 55.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6835145639 -19.6836646468 -19.6836646468 Force two-norm initial, final = 0.0649062 2.18993e-06 Force max component initial, final = 0.0612509 1.01204e-06 Final line search alpha, max atom move = 1 1.01204e-06 Iterations, force evaluations = 782 1559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.293 | 29.293 | 29.293 | 0.0 | 97.29 Neigh | 0.035864 | 0.035864 | 0.035864 | 0.0 | 0.12 Comm | 0.22974 | 0.22974 | 0.22974 | 0.0 | 0.76 Output | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.00 Modify | 0.0026209 | 0.0026209 | 0.0026209 | 0.0 | 0.01 Other | | 0.5467 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134643 ave 134643 max 134643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134643 Ave neighs/atom = 1160.72 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 : 263364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263364 -19.689182 -19.689182 -6.7072073 3.7340865 -4.5718236 -19.283885 -19.689182 0 263400 -19.689424 -19.689424 3.0958481 4.0842332 2.9191584 2.2841528 -19.689424 0 263500 -19.689445 -19.689445 -0.011573092 0.011597155 -0.020175439 -0.026140993 -19.689445 0 263600 -19.689446 -19.689446 -0.00082859777 0.0053057542 -0.0081692479 0.00037770034 -19.689446 0 263700 -19.689446 -19.689446 0.00019544384 -0.00025992714 0.00067271511 0.00017354354 -19.689446 0 263739 -19.689446 -19.689446 -8.1527613e-07 -2.8891353e-05 2.3756279e-05 2.6892458e-06 -19.689446 0 Loop time of 16.7283 on 1 procs for 375 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 = -19.6891820286 -19.689445508 -19.689445508 Force two-norm initial, final = 0.0860458 3.33939e-07 Force max component initial, final = 0.0809669 1.21272e-07 Final line search alpha, max atom move = 0.5 6.06359e-08 Iterations, force evaluations = 375 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.102 | 16.102 | 16.102 | 0.0 | 96.26 Neigh | 0.099107 | 0.099107 | 0.099107 | 0.0 | 0.59 Comm | 0.20582 | 0.20582 | 0.20582 | 0.0 | 1.23 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0014098 | 0.0014098 | 0.0014098 | 0.0 | 0.01 Other | | 0.3196 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134658 ave 134658 max 134658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134658 Ave neighs/atom = 1160.84 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 : 263739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.153 | 5.153 | 5.153 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263739 -19.696116 -19.696116 -8.0503051 4.7568915 -5.7887072 -23.1191 -19.696116 0 263800 -19.696487 -19.696487 -0.051795288 0.60153579 0.79525955 -1.5521812 -19.696487 0 263900 -19.696497 -19.696497 0.01413483 -0.018306127 -0.01537093 0.076081548 -19.696497 0 264000 -19.696497 -19.696497 0.10430344 0.054896896 0.075396091 0.18261732 -19.696497 0 264100 -19.696498 -19.696498 0.060333074 0.046921553 0.047267609 0.08681006 -19.696498 0 264200 -19.696498 -19.696498 0.0010846417 -0.0076442342 0.00044844794 0.010449711 -19.696498 0 264300 -19.696498 -19.696498 1.1392922e-05 -2.2723265e-05 5.7384472e-06 5.1163584e-05 -19.696498 0 264400 -19.696498 -19.696498 3.1265409e-05 -0.00011127289 -0.00011008649 0.00031515561 -19.696498 0 264445 -19.696498 -19.696498 -8.7127149e-09 2.8337481e-07 -3.6636173e-07 5.6848773e-08 -19.696498 0 Loop time of 31.5052 on 1 procs for 706 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 = -19.6961160924 -19.6964975475 -19.6964975475 Force two-norm initial, final = 0.103651 3.46963e-08 Force max component initial, final = 0.0970483 8.05111e-09 Final line search alpha, max atom move = 0.5 4.02556e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.445 | 30.445 | 30.445 | 0.0 | 96.64 Neigh | 0.11098 | 0.11098 | 0.11098 | 0.0 | 0.35 Comm | 0.38822 | 0.38822 | 0.38822 | 0.0 | 1.23 Output | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.00 Modify | 0.014791 | 0.014791 | 0.014791 | 0.0 | 0.05 Other | | 0.5452 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134707 ave 134707 max 134707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134707 Ave neighs/atom = 1161.27 Neighbor list builds = 27 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264445 -19.7039 -19.7039 -8.9138688 5.6774674 -6.9451816 -25.473892 -19.7039 0 264500 -19.70435 -19.70435 0.087546951 0.16617577 -0.33674753 0.43321261 -19.70435 0 264600 -19.704367 -19.704367 -0.062508056 -0.038697895 -0.20229168 0.053465406 -19.704367 0 264700 -19.704367 -19.704367 -0.058510394 -0.018121181 -0.16544024 0.0080302363 -19.704367 0 264800 -19.704367 -19.704367 0.0018846282 -0.0039706015 0.0083266702 0.0012978159 -19.704367 0 264900 -19.704367 -19.704367 0.00017414773 0.0010914748 0.00049121429 -0.0010602459 -19.704367 0 265000 -19.704367 -19.704367 -0.0001792449 -0.0002239446 -0.00018153421 -0.00013225589 -19.704367 0 265100 -19.704367 -19.704367 4.4664866e-05 -8.1233483e-06 1.6741645e-05 0.0001253763 -19.704367 0 265151 -19.704367 -19.704367 -1.6420158e-09 1.2288271e-08 -1.2975409e-08 -4.2389094e-09 -19.704367 0 Loop time of 31.5474 on 1 procs for 706 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 = -19.703900421 -19.7043673316 -19.7043673316 Force two-norm initial, final = 0.115129 3.11355e-09 Force max component initial, final = 0.106905 7.78044e-10 Final line search alpha, max atom move = 0.5 3.89022e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.1 | 30.1 | 30.1 | 0.0 | 95.41 Neigh | 0.28899 | 0.28899 | 0.28899 | 0.0 | 0.92 Comm | 0.34104 | 0.34104 | 0.34104 | 0.0 | 1.08 Output | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.00 Modify | 0.002959 | 0.002959 | 0.002959 | 0.0 | 0.01 Other | | 0.8136 | | | 2.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134814 ave 134814 max 134814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134814 Ave neighs/atom = 1162.19 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 : 265151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265151 -19.711799 -19.711799 -8.8194332 6.7130764 -7.9197205 -25.251655 -19.711799 0 265200 -19.712242 -19.712242 0.048756578 -0.41496819 0.30504463 0.25619329 -19.712242 0 265300 -19.712264 -19.712264 0.078209387 0.12014854 -0.35985471 0.47433433 -19.712264 0 265400 -19.712266 -19.712266 -0.0040936495 -0.097217097 -0.078267457 0.16320361 -19.712266 0 265500 -19.712267 -19.712267 -0.0030522251 0.013126982 0.14775697 -0.17004063 -19.712267 0 265600 -19.712267 -19.712267 0.0071226758 -0.0053263544 -0.023616154 0.050310536 -19.712267 0 265700 -19.712267 -19.712267 0.00021816914 0.0003557563 0.00037222526 -7.3474147e-05 -19.712267 0 265800 -19.712267 -19.712267 0.00022660394 -0.0010030984 0.0014104228 0.00027248739 -19.712267 0 265900 -19.712267 -19.712267 -8.9073334e-05 -3.7518918e-05 -0.00014525687 -8.444422e-05 -19.712267 0 265998 -19.712267 -19.712267 2.4922536e-07 8.2586714e-07 -2.4388037e-07 1.6568933e-07 -19.712267 0 Loop time of 31.3217 on 1 procs for 847 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7117985976 -19.7122669112 -19.7122669112 Force two-norm initial, final = 0.116321 4.29103e-09 Force max component initial, final = 0.105942 3.46336e-09 Final line search alpha, max atom move = 1 3.46336e-09 Iterations, force evaluations = 847 1691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.103 | 30.103 | 30.103 | 0.0 | 96.11 Neigh | 0.3053 | 0.3053 | 0.3053 | 0.0 | 0.97 Comm | 0.29341 | 0.29341 | 0.29341 | 0.0 | 0.94 Output | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.00 Modify | 0.0029473 | 0.0029473 | 0.0029473 | 0.0 | 0.01 Other | | 0.616 | | | 1.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134875 ave 134875 max 134875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134875 Ave neighs/atom = 1162.72 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 : 265998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265998 -19.71863 -19.71863 -7.4562522 7.6036388 -8.5138124 -21.458583 -19.71863 0 266000 -19.71865 -19.71865 -2.0644021 -2.6078648 -2.7471661 -0.83817556 -19.71865 0 266100 -19.718977 -19.718977 -0.13209668 0.83595056 -0.50285922 -0.72938137 -19.718977 0 266200 -19.71898 -19.71898 -0.099574609 -0.11770166 -0.089671767 -0.091350403 -19.71898 0 266300 -19.71898 -19.71898 0.017881121 0.0099005648 -0.021612279 0.065355077 -19.71898 0 266400 -19.71898 -19.71898 -0.00031040693 -0.00016679216 -0.00033550865 -0.00042891997 -19.71898 0 266500 -19.71898 -19.71898 -6.7103528e-07 -5.2473948e-06 -1.3332113e-05 1.6566402e-05 -19.71898 0 266600 -19.71898 -19.71898 2.5141684e-07 2.8423198e-07 2.1809835e-07 2.5192018e-07 -19.71898 0 266632 -19.71898 -19.71898 -1.0277059e-07 -6.5649394e-08 6.1055275e-07 -8.5321514e-07 -19.71898 0 Loop time of 22.1883 on 1 procs for 634 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7186295371 -19.7189803784 -19.7189803784 Force two-norm initial, final = 0.103441 4.44583e-09 Force max component initial, final = 0.0900037 3.57886e-09 Final line search alpha, max atom move = 1 3.57886e-09 Iterations, force evaluations = 634 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.577 | 21.577 | 21.577 | 0.0 | 97.25 Neigh | 0.088474 | 0.088474 | 0.088474 | 0.0 | 0.40 Comm | 0.15433 | 0.15433 | 0.15433 | 0.0 | 0.70 Output | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.00 Modify | 0.0022151 | 0.0022151 | 0.0022151 | 0.0 | 0.01 Other | | 0.3656 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134879 ave 134879 max 134879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134879 Ave neighs/atom = 1162.75 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 : 266632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266632 -19.722783 -19.722783 -4.3977911 8.3243062 -8.5873797 -12.9303 -19.722783 0 266700 -19.722934 -19.722934 0.099715158 -0.10372545 0.48714695 -0.084276026 -19.722934 0 266800 -19.722937 -19.722937 0.02590836 -0.15907693 0.10298906 0.13381295 -19.722937 0 266900 -19.722939 -19.722939 0.074515109 -0.044797539 0.41355924 -0.14521637 -19.722939 0 267000 -19.722941 -19.722941 0.095462899 0.071753777 0.10470538 0.10992954 -19.722941 0 267100 -19.722941 -19.722941 0.0084447031 -0.0026650177 0.01216541 0.015833717 -19.722941 0 267200 -19.722941 -19.722941 0.014307873 0.010710091 0.016756828 0.015456698 -19.722941 0 267300 -19.722941 -19.722941 0.00063135875 0.00097968295 0.00041927604 0.00049511727 -19.722941 0 267343 -19.722941 -19.722941 -7.3970536e-08 6.128429e-06 -1.2336627e-05 5.9862862e-06 -19.722941 0 Loop time of 23.1614 on 1 procs for 711 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7227831516 -19.7229409972 -19.7229409972 Force two-norm initial, final = 0.0747734 1.07284e-07 Force max component initial, final = 0.0542212 5.17334e-08 Final line search alpha, max atom move = 0.5 2.58667e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.497 | 22.497 | 22.497 | 0.0 | 97.13 Neigh | 0.046722 | 0.046722 | 0.046722 | 0.0 | 0.20 Comm | 0.23683 | 0.23683 | 0.23683 | 0.0 | 1.02 Output | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.00 Modify | 0.018776 | 0.018776 | 0.018776 | 0.0 | 0.08 Other | | 0.3612 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134913 ave 134913 max 134913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134913 Ave neighs/atom = 1163.04 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 : 267343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267343 -19.722584 -19.722584 0.53308991 8.5879754 -7.8638553 0.87514964 -19.722584 0 267400 -19.722646 -19.722646 -0.0017600232 -0.035298645 0.11506375 -0.085045171 -19.722646 0 267500 -19.722649 -19.722649 -0.27289319 -0.22609033 -0.34214773 -0.2504415 -19.722649 0 267600 -19.722649 -19.722649 -0.020284993 0.039123576 0.0029085227 -0.10288708 -19.722649 0 267700 -19.722649 -19.722649 0.13356029 -0.079970281 0.3302718 0.15037935 -19.722649 0 267800 -19.722649 -19.722649 0.044579847 0.035608156 0.038262954 0.059868431 -19.722649 0 267900 -19.722649 -19.722649 0.0016686293 0.0011374516 0.0045261997 -0.00065776322 -19.722649 0 268000 -19.722649 -19.722649 0.0012421033 0.0014327155 0.00062478391 0.0016688106 -19.722649 0 268059 -19.722649 -19.722649 1.1178259e-07 -3.9139834e-07 -2.5613715e-06 3.2881177e-06 -19.722649 0 Loop time of 21.0588 on 1 procs for 716 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7225839831 -19.7226492265 -19.7226492265 Force two-norm initial, final = 0.0495402 1.33712e-07 Force max component initial, final = 0.0360076 3.03625e-08 Final line search alpha, max atom move = 0.5 1.51813e-08 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.263 | 20.263 | 20.263 | 0.0 | 96.22 Neigh | 0.07156 | 0.07156 | 0.07156 | 0.0 | 0.34 Comm | 0.25694 | 0.25694 | 0.25694 | 0.0 | 1.22 Output | 0.016855 | 0.016855 | 0.016855 | 0.0 | 0.08 Modify | 0.0028763 | 0.0028763 | 0.0028763 | 0.0 | 0.01 Other | | 0.4478 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134879 ave 134879 max 134879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134879 Ave neighs/atom = 1162.75 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 : 268059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268059 -19.717084 -19.717084 6.6149914 8.1360281 -6.3869598 18.095906 -19.717084 0 268100 -19.717352 -19.717352 -0.14606571 -0.51238986 0.68725771 -0.61306498 -19.717352 0 268200 -19.717368 -19.717368 -0.012902307 -0.034632215 0.035475271 -0.039549976 -19.717368 0 268300 -19.717369 -19.717369 0.04086933 -0.090574074 0.11813823 0.095043837 -19.717369 0 268400 -19.717369 -19.717369 0.018638318 -0.028340025 0.12518094 -0.040925962 -19.717369 0 268500 -19.717369 -19.717369 -0.0016673913 0.015640109 -0.0042588553 -0.016383428 -19.717369 0 268600 -19.717369 -19.717369 0.012713631 0.015227242 0.00020285397 0.022710799 -19.717369 0 268700 -19.717369 -19.717369 0.00060895369 -0.015160145 -0.0037143053 0.020701311 -19.717369 0 268800 -19.717369 -19.717369 -0.010512559 -0.0092732015 -0.011213971 -0.011050503 -19.717369 0 268900 -19.717369 -19.717369 -0.0029123391 -0.0019635339 -0.0063742469 -0.00039923659 -19.717369 0 269000 -19.717369 -19.717369 -0.00033387154 -0.00066823201 -0.00016266192 -0.00017072069 -19.717369 0 269100 -19.717369 -19.717369 -0.00010566691 -0.0003882145 -0.00010880901 0.00018002279 -19.717369 0 269200 -19.717369 -19.717369 -2.1184036e-05 -3.3540346e-05 1.4437182e-05 -4.4448945e-05 -19.717369 0 269300 -19.717369 -19.717369 2.2544384e-08 1.0103408e-08 2.1057066e-07 -1.5304092e-07 -19.717369 0 269375 -19.717369 -19.717369 -9.6446426e-09 8.5217732e-09 6.7156027e-09 -4.4171304e-08 -19.717369 0 Loop time of 42.4482 on 1 procs for 1316 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7170840372 -19.7173692302 -19.7173692302 Force two-norm initial, final = 0.0890376 1.91943e-10 Force max component initial, final = 0.0758734 1.85196e-10 Final line search alpha, max atom move = 1 1.85196e-10 Iterations, force evaluations = 1316 2630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.18 | 41.18 | 41.18 | 0.0 | 97.01 Neigh | 0.0708 | 0.0708 | 0.0708 | 0.0 | 0.17 Comm | 0.40997 | 0.40997 | 0.40997 | 0.0 | 0.97 Output | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.00 Modify | 0.0044093 | 0.0044093 | 0.0044093 | 0.0 | 0.01 Other | | 0.7821 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134842 ave 134842 max 134842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134842 Ave neighs/atom = 1162.43 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 : 269375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269375 -19.706755 -19.706755 12.499604 6.7441361 -4.4970095 35.251684 -19.706755 0 269400 -19.707479 -19.707479 2.1699004 4.1292158 1.4494626 0.93102289 -19.707479 0 269500 -19.707574 -19.707574 0.072735344 0.078693209 0.067190401 0.072322422 -19.707574 0 269600 -19.707577 -19.707577 -0.0099973843 -0.018904564 -0.0088624551 -0.0022251343 -19.707577 0 269700 -19.707577 -19.707577 -0.022157086 -0.013784364 -0.029029147 -0.023657748 -19.707577 0 269800 -19.707577 -19.707577 -0.0028641119 0.010424963 -0.0075098644 -0.011507434 -19.707577 0 269900 -19.707577 -19.707577 -0.0010611248 0.00035754226 -0.0011482754 -0.0023926413 -19.707577 0 270000 -19.707577 -19.707577 -0.000173828 6.8052346e-05 -0.00032799393 -0.00026154242 -19.707577 0 270088 -19.707577 -19.707577 -1.0478466e-07 -1.7265692e-06 8.1215392e-06 -6.709324e-06 -19.707577 0 Loop time of 24.1529 on 1 procs for 713 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.70675538 -19.7075769801 -19.7075769801 Force two-norm initial, final = 0.154535 2.20833e-07 Force max component initial, final = 0.147832 4.76221e-08 Final line search alpha, max atom move = 0.5 2.3811e-08 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.358 | 23.358 | 23.358 | 0.0 | 96.71 Neigh | 0.12308 | 0.12308 | 0.12308 | 0.0 | 0.51 Comm | 0.26912 | 0.26912 | 0.26912 | 0.0 | 1.11 Output | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.00 Modify | 0.0023642 | 0.0023642 | 0.0023642 | 0.0 | 0.01 Other | | 0.3997 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134834 ave 134834 max 134834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134834 Ave neighs/atom = 1162.36 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270088 -19.6933 -19.6933 16.848812 4.7178155 -2.6573326 48.485954 -19.6933 0 270100 -19.69443 -19.69443 -11.078909 -9.6820034 -12.530062 -11.024661 -19.69443 0 270200 -19.694705 -19.694705 0.086394836 0.12251308 0.059402189 0.077269243 -19.694705 0 270300 -19.694713 -19.694713 -0.13786235 -0.1498642 -0.18659819 -0.077124644 -19.694713 0 270400 -19.694714 -19.694714 0.026294576 -0.17895051 0.16003692 0.097797327 -19.694714 0 270500 -19.694714 -19.694714 -0.0011712736 0.0078990804 -0.010720329 -0.00069257176 -19.694714 0 270600 -19.694714 -19.694714 -0.0063734616 -0.0049296015 -0.00057085775 -0.013619925 -19.694714 0 270700 -19.694714 -19.694714 -0.0026676469 -0.0057607206 -0.0036375969 0.0013953769 -19.694714 0 270800 -19.694714 -19.694714 0.0050164551 0.0059320217 0.0034209395 0.005696404 -19.694714 0 270900 -19.694714 -19.694714 0.00050249492 0.00083572833 -0.00013733589 0.00080909233 -19.694714 0 271000 -19.694714 -19.694714 2.0504202e-05 -3.7501344e-05 5.0076341e-05 4.8937609e-05 -19.694714 0 271020 -19.694714 -19.694714 4.2223574e-07 5.7078509e-05 -3.5324391e-05 -2.0487411e-05 -19.694714 0 Loop time of 30.5403 on 1 procs for 932 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6932998402 -19.6947138465 -19.6947138465 Force two-norm initial, final = 0.20839 2.9938e-07 Force max component initial, final = 0.2034 2.39576e-07 Final line search alpha, max atom move = 1 2.39576e-07 Iterations, force evaluations = 932 1861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.385 | 29.385 | 29.385 | 0.0 | 96.22 Neigh | 0.17846 | 0.17846 | 0.17846 | 0.0 | 0.58 Comm | 0.26966 | 0.26966 | 0.26966 | 0.0 | 0.88 Output | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.00 Modify | 0.013753 | 0.013753 | 0.013753 | 0.0 | 0.05 Other | | 0.6929 | | | 2.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134764 ave 134764 max 134764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134764 Ave neighs/atom = 1161.76 Neighbor list builds = 55 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271020 -19.678692 -19.678692 18.979956 2.3941906 -1.2335603 55.779239 -19.678692 0 271100 -19.680441 -19.680441 0.65679148 0.41726352 -0.34560812 1.898719 -19.680441 0 271200 -19.680475 -19.680475 -0.010538577 -0.0075934363 -0.00088991103 -0.023132384 -19.680475 0 271300 -19.680475 -19.680475 0.0030252023 0.0017119649 0.0021820451 0.0051815968 -19.680475 0 271400 -19.680475 -19.680475 0.0019161044 -0.0083542167 -0.0076145035 0.021717033 -19.680475 0 271500 -19.680475 -19.680475 0.0037890211 -0.002368782 0.0088964558 0.0048393896 -19.680475 0 271600 -19.680475 -19.680475 0.0015620527 0.0068636952 -0.00041907126 -0.0017584659 -19.680475 0 271700 -19.680475 -19.680475 -0.00014101511 0.0020229744 -0.0050950063 0.0026489865 -19.680475 0 271800 -19.680475 -19.680475 -0.0019754782 -0.0018713084 -0.003097013 -0.00095811313 -19.680475 0 271900 -19.680475 -19.680475 1.5410681e-05 7.26887e-06 7.7804201e-06 3.1182754e-05 -19.680475 0 271994 -19.680475 -19.680475 1.7223838e-05 -8.3712927e-06 -8.2070536e-06 6.8249861e-05 -19.680475 0 Loop time of 28.2046 on 1 procs for 974 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.678691905 -19.6804749035 -19.6804749035 Force two-norm initial, final = 0.23853 2.90842e-07 Force max component initial, final = 0.234104 2.86419e-07 Final line search alpha, max atom move = 1 2.86419e-07 Iterations, force evaluations = 974 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.327 | 27.327 | 27.327 | 0.0 | 96.89 Neigh | 0.18568 | 0.18568 | 0.18568 | 0.0 | 0.66 Comm | 0.23752 | 0.23752 | 0.23752 | 0.0 | 0.84 Output | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.00 Modify | 0.0026309 | 0.0026309 | 0.0026309 | 0.0 | 0.01 Other | | 0.4516 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134749 ave 134749 max 134749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134749 Ave neighs/atom = 1161.63 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271994 -19.664396 -19.664396 19.304716 0.49195102 -0.22687869 57.649074 -19.664396 0 272000 -19.665658 -19.665658 -7.0131001 -16.307791 -17.264867 12.533358 -19.665658 0 272100 -19.666229 -19.666229 1.3080991 -1.159438 2.2079651 2.8757702 -19.666229 0 272200 -19.666243 -19.666243 0.1833688 0.19008931 -0.02373894 0.38375604 -19.666243 0 272300 -19.666244 -19.666244 0.030300726 -0.077196831 0.11595133 0.052147683 -19.666244 0 272400 -19.666244 -19.666244 0.0015299546 0.0048081931 -0.0054581975 0.0052398682 -19.666244 0 272500 -19.666244 -19.666244 0.0032448497 0.008414696 -0.00089793711 0.0022177901 -19.666244 0 272600 -19.666244 -19.666244 0.00013934908 -2.7771167e-05 0.00020378426 0.00024203415 -19.666244 0 272700 -19.666244 -19.666244 1.4970678e-07 -3.2348668e-06 -1.9322999e-06 5.616287e-06 -19.666244 0 Loop time of 19.6214 on 1 procs for 706 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6643956053 -19.6662442695 -19.6662442695 Force two-norm initial, final = 0.246251 2.24965e-07 Force max component initial, final = 0.242081 4.26536e-08 Final line search alpha, max atom move = 0.5 2.13268e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.887 | 18.887 | 18.887 | 0.0 | 96.26 Neigh | 0.26498 | 0.26498 | 0.26498 | 0.0 | 1.35 Comm | 0.15448 | 0.15448 | 0.15448 | 0.0 | 0.79 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.00 Modify | 0.0019007 | 0.0019007 | 0.0019007 | 0.0 | 0.01 Other | | 0.3123 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134585 ave 134585 max 134585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134585 Ave neighs/atom = 1160.22 Neighbor list builds = 94 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 272700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272700 -19.65123 -19.65123 18.228273 -1.0038472 0.31758094 55.371085 -19.65123 0 272800 -19.65288 -19.65288 -0.92340182 -0.76345369 -1.4589237 -0.54782811 -19.65288 0 272900 -19.652912 -19.652912 -0.014378958 0.036110727 -0.14711556 0.067867956 -19.652912 0 273000 -19.652912 -19.652912 -0.11517139 -0.03496911 -0.22620753 -0.084337525 -19.652912 0 273100 -19.652914 -19.652914 0.057506731 0.031564364 0.096871006 0.044084824 -19.652914 0 273200 -19.652914 -19.652914 0.0010911094 0.0015976299 -0.0017413012 0.0034169996 -19.652914 0 273300 -19.652914 -19.652914 -0.00027104472 -0.00022933561 -0.0001370927 -0.00044670586 -19.652914 0 273400 -19.652914 -19.652914 -0.00021652123 -0.00012253334 -0.00055138805 2.4357693e-05 -19.652914 0 273406 -19.652914 -19.652914 -4.01398e-07 -1.6570472e-07 -2.522231e-07 -7.8626619e-07 -19.652914 0 Loop time of 19.4544 on 1 procs for 706 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6512298779 -19.6529138764 -19.6529138764 Force two-norm initial, final = 0.236574 1.12203e-07 Force max component initial, final = 0.232647 2.55236e-08 Final line search alpha, max atom move = 0.5 1.27618e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.781 | 18.781 | 18.781 | 0.0 | 96.54 Neigh | 0.25471 | 0.25471 | 0.25471 | 0.0 | 1.31 Comm | 0.12237 | 0.12237 | 0.12237 | 0.0 | 0.63 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0019441 | 0.0019441 | 0.0019441 | 0.0 | 0.01 Other | | 0.2941 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134495 ave 134495 max 134495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134495 Ave neighs/atom = 1159.44 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 : 273406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273406 -19.639561 -19.639561 16.428313 -1.9311832 0.59182664 50.624296 -19.639561 0 273500 -19.640956 -19.640956 0.18982948 0.34304956 0.22613145 0.00030741895 -19.640956 0 273600 -19.640963 -19.640963 0.0012875865 0.028733898 -0.034277026 0.0094058883 -19.640963 0 273700 -19.640964 -19.640964 -0.048182934 -0.040880478 -0.081886993 -0.02178133 -19.640964 0 273800 -19.640964 -19.640964 0.0071875976 0.011479781 0.0087938943 0.0012891173 -19.640964 0 273900 -19.640964 -19.640964 0.00014762174 0.00015470818 3.6244391e-05 0.00025191266 -19.640964 0 273961 -19.640964 -19.640964 -0.0013416 -0.0031202875 0.0011172912 -0.0020218035 -19.640964 0 Loop time of 18.0098 on 1 procs for 555 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6395610764 -19.6409638384 -19.6409638384 Force two-norm initial, final = 0.216448 1.63767e-05 Force max component initial, final = 0.212821 1.31254e-05 Final line search alpha, max atom move = 1 1.31254e-05 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.401 | 17.401 | 17.401 | 0.0 | 96.62 Neigh | 0.17454 | 0.17454 | 0.17454 | 0.0 | 0.97 Comm | 0.18604 | 0.18604 | 0.18604 | 0.0 | 1.03 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.0014608 | 0.0014608 | 0.0014608 | 0.0 | 0.01 Other | | 0.2462 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134439 ave 134439 max 134439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134439 Ave neighs/atom = 1158.96 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 : 273961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273961 -19.629509 -19.629509 14.283796 -2.412998 0.68488273 44.579503 -19.629509 0 274000 -19.63051 -19.63051 0.29585966 0.24910157 0.34352632 0.29495108 -19.63051 0 274100 -19.6306 -19.6306 -0.51811308 -0.50937167 -0.71432914 -0.33063843 -19.6306 0 274200 -19.6306 -19.6306 -0.066299013 -0.13491857 -0.038695485 -0.025282985 -19.6306 0 274300 -19.6306 -19.6306 -0.00010955746 0.0013348693 -0.00086167874 -0.00080186297 -19.6306 0 274400 -19.6306 -19.6306 0.0024223174 -0.0064138704 0.0010713806 0.012609442 -19.6306 0 274447 -19.6306 -19.6306 -4.1868424e-05 0.00025637463 -2.8162785e-05 -0.00035381712 -19.6306 0 Loop time of 13.6526 on 1 procs for 486 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6295091806 -19.6306003906 -19.6306003906 Force two-norm initial, final = 0.190772 2.18339e-06 Force max component initial, final = 0.187506 1.48818e-06 Final line search alpha, max atom move = 1 1.48818e-06 Iterations, force evaluations = 486 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.15 | 13.15 | 13.15 | 0.0 | 96.32 Neigh | 0.18914 | 0.18914 | 0.18914 | 0.0 | 1.39 Comm | 0.10534 | 0.10534 | 0.10534 | 0.0 | 0.77 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0033929 | 0.0033929 | 0.0033929 | 0.0 | 0.02 Other | | 0.2042 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134370 ave 134370 max 134370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134370 Ave neighs/atom = 1158.36 Neighbor list builds = 47 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274447 -19.621076 -19.621076 11.999359 -2.5488772 0.65296123 37.893993 -19.621076 0 274500 -19.621849 -19.621849 -0.18055408 -0.29567709 1.0738908 -1.319876 -19.621849 0 274600 -19.621872 -19.621872 -0.010707716 0.16961315 -0.22082348 0.019087177 -19.621872 0 274700 -19.621872 -19.621872 -0.023138525 -0.15057957 -0.19153201 0.27269601 -19.621872 0 274800 -19.621873 -19.621873 0.094173729 -0.255197 0.10926598 0.4284522 -19.621873 0 274900 -19.621873 -19.621873 0.0041224349 -0.018445514 0.027655653 0.0031571657 -19.621873 0 275000 -19.621873 -19.621873 0.048505033 0.11418954 0.027243646 0.0040819158 -19.621873 0 275100 -19.621873 -19.621873 -0.0065382339 -0.019821595 0.0038465358 -0.003639642 -19.621873 0 275200 -19.621873 -19.621873 0.00050918766 7.8034206e-05 0.0017407759 -0.00029124707 -19.621873 0 275300 -19.621873 -19.621873 -1.8395167e-05 -2.5321919e-05 -3.8932989e-05 9.0694085e-06 -19.621873 0 275319 -19.621873 -19.621873 -1.3788168e-06 4.3293253e-07 4.2441536e-07 -4.9937984e-06 -19.621873 0 Loop time of 23.342 on 1 procs for 872 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6210761159 -19.6218734115 -19.6218734115 Force two-norm initial, final = 0.162322 2.9201e-08 Force max component initial, final = 0.159461 2.10143e-08 Final line search alpha, max atom move = 0.5 1.05071e-08 Iterations, force evaluations = 872 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.774 | 22.774 | 22.774 | 0.0 | 97.57 Neigh | 0.089972 | 0.089972 | 0.089972 | 0.0 | 0.39 Comm | 0.12311 | 0.12311 | 0.12311 | 0.0 | 0.53 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.0018444 | 0.0018444 | 0.0018444 | 0.0 | 0.01 Other | | 0.3522 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134290 ave 134290 max 134290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134290 Ave neighs/atom = 1157.67 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275319 -19.61421 -19.61421 9.7593314 -2.3975761 0.57408507 31.101485 -19.61421 0 275400 -19.614742 -19.614742 0.5692143 0.13556833 0.812675 0.75939956 -19.614742 0 275500 -19.614754 -19.614754 -0.0482038 0.013730499 0.020528598 -0.1788705 -19.614754 0 275600 -19.614755 -19.614755 -0.12408898 0.055930857 -0.20680849 -0.22138932 -19.614755 0 275700 -19.614755 -19.614755 0.00095642927 -0.00029903366 0.0033916912 -0.00022336977 -19.614755 0 275800 -19.614755 -19.614755 0.0015401736 -0.0012587151 0.0067412404 -0.00086200443 -19.614755 0 275900 -19.614755 -19.614755 0.00054704123 0.00069256374 0.0011420051 -0.00019344515 -19.614755 0 276000 -19.614755 -19.614755 0.00013499142 0.00020976218 0.000137128 5.8084074e-05 -19.614755 0 276025 -19.614755 -19.614755 -4.3660985e-07 -1.4590741e-07 -4.6572277e-07 -6.9819937e-07 -19.614755 0 Loop time of 17.4119 on 1 procs for 706 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6142100225 -19.6147549815 -19.6147549815 Force two-norm initial, final = 0.133344 3.05888e-07 Force max component initial, final = 0.130931 6.09745e-08 Final line search alpha, max atom move = 0.5 3.04872e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.976 | 16.976 | 16.976 | 0.0 | 97.50 Neigh | 0.060566 | 0.060566 | 0.060566 | 0.0 | 0.35 Comm | 0.09319 | 0.09319 | 0.09319 | 0.0 | 0.54 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.0016539 | 0.0016539 | 0.0016539 | 0.0 | 0.01 Other | | 0.2802 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134274 ave 134274 max 134274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134274 Ave neighs/atom = 1157.53 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276025 -19.608847 -19.608847 7.6252504 -2.0321872 0.48184216 24.426096 -19.608847 0 276100 -19.609179 -19.609179 -0.58485688 -0.58012269 -0.24294737 -0.93150058 -19.609179 0 276200 -19.609187 -19.609187 -0.19754004 -0.34025682 -0.17428749 -0.078075817 -19.609187 0 276300 -19.609188 -19.609188 0.18280034 0.15510543 0.063339324 0.32995626 -19.609188 0 276400 -19.609189 -19.609189 0.0044910074 0.0053210766 0.0061440449 0.0020079008 -19.609189 0 276500 -19.609189 -19.609189 -0.01262123 -0.01152342 -0.019455251 -0.006885019 -19.609189 0 276600 -19.609189 -19.609189 0.0014101317 0.00085660152 0.00058918234 0.0027846113 -19.609189 0 276700 -19.609189 -19.609189 0.00138888 0.0019748178 0.0018340205 0.00035780151 -19.609189 0 276769 -19.609189 -19.609189 -3.462215e-05 -8.0668393e-05 3.7738567e-05 -6.0936624e-05 -19.609189 0 Loop time of 20.1803 on 1 procs for 744 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.608846508 -19.6091887393 -19.6091887393 Force two-norm initial, final = 0.104794 6.2121e-07 Force max component initial, final = 0.102865 3.39817e-07 Final line search alpha, max atom move = 0.5 1.69909e-07 Iterations, force evaluations = 744 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.683 | 19.683 | 19.683 | 0.0 | 97.54 Neigh | 0.05534 | 0.05534 | 0.05534 | 0.0 | 0.27 Comm | 0.15524 | 0.15524 | 0.15524 | 0.0 | 0.77 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.00 Modify | 0.0017848 | 0.0017848 | 0.0017848 | 0.0 | 0.01 Other | | 0.2845 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134313 ave 134313 max 134313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134313 Ave neighs/atom = 1157.87 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 : 276769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276769 -19.604922 -19.604922 5.5495233 -1.5782829 0.34014374 17.886709 -19.604922 0 276800 -19.605097 -19.605097 -0.4632914 -0.053086042 -0.71279123 -0.62399692 -19.605097 0 276900 -19.605108 -19.605108 0.11545293 0.55648489 -0.28251646 0.072390375 -19.605108 0 277000 -19.60511 -19.60511 -0.016775519 0.12403841 0.056081721 -0.23044669 -19.60511 0 277100 -19.605111 -19.605111 0.22080831 0.13604847 0.45927098 0.067105474 -19.605111 0 277200 -19.605111 -19.605111 0.090246356 0.10020396 0.080947281 0.089587824 -19.605111 0 277300 -19.605111 -19.605111 0.028809556 0.080846603 0.033108314 -0.027526248 -19.605111 0 277400 -19.605111 -19.605111 0.027286638 0.060363338 0.030795401 -0.0092988257 -19.605111 0 277500 -19.605111 -19.605111 -0.017388684 -0.018548116 -0.023479972 -0.010137963 -19.605111 0 277600 -19.605111 -19.605111 0.0020046598 0.001654457 0.0080260565 -0.0036665342 -19.605111 0 277700 -19.605111 -19.605111 0.0014903612 -0.0015235371 0.0025350618 0.003459559 -19.605111 0 277790 -19.605111 -19.605111 0.00057316416 -0.00045569608 0.00086137047 0.0013138181 -19.605111 0 Loop time of 24.3707 on 1 procs for 1021 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6049223145 -19.6051113966 -19.6051113966 Force two-norm initial, final = 0.0767942 6.92985e-06 Force max component initial, final = 0.0753462 5.53436e-06 Final line search alpha, max atom move = 1 5.53436e-06 Iterations, force evaluations = 1021 2041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.793 | 23.793 | 23.793 | 0.0 | 97.63 Neigh | 0.044066 | 0.044066 | 0.044066 | 0.0 | 0.18 Comm | 0.1514 | 0.1514 | 0.1514 | 0.0 | 0.62 Output | 0.00052023 | 0.00052023 | 0.00052023 | 0.0 | 0.00 Modify | 0.0022244 | 0.0022244 | 0.0022244 | 0.0 | 0.01 Other | | 0.3793 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134274 ave 134274 max 134274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134274 Ave neighs/atom = 1157.53 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 : 277790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277790 -19.602384 -19.602384 3.582196 -1.0398894 0.23393634 11.552541 -19.602384 0 277800 -19.60245 -19.60245 0.69382925 0.18044852 1.4243127 0.4767265 -19.60245 0 277900 -19.602468 -19.602468 -0.055346202 -0.52840412 0.023340055 0.33902546 -19.602468 0 278000 -19.602468 -19.602468 -0.0042550754 0.0064046819 -0.0022068231 -0.016963085 -19.602468 0 278100 -19.602468 -19.602468 0.00031340864 -0.004983034 -0.0002966963 0.0062199562 -19.602468 0 278200 -19.602468 -19.602468 -0.0085410396 -0.016249255 -0.013904714 0.0045308511 -19.602468 0 278300 -19.602468 -19.602468 -0.010686151 -0.011488073 -0.027751266 0.0071808847 -19.602468 0 278400 -19.602468 -19.602468 -0.0099805288 -0.023943177 -0.0096249038 0.0036264941 -19.602468 0 278500 -19.602468 -19.602468 -0.011699713 0.0022486639 -0.023028052 -0.014319751 -19.602468 0 278600 -19.602468 -19.602468 0.0010889093 0.0014881068 0.00052381708 0.0012548041 -19.602468 0 278700 -19.602468 -19.602468 5.9707171e-05 -0.00050313557 -0.00023069928 0.00091295637 -19.602468 0 278800 -19.602468 -19.602468 -4.5548962e-05 -0.00013764879 -5.8835651e-05 5.9837553e-05 -19.602468 0 278857 -19.602468 -19.602468 -4.5084936e-07 -5.0681443e-07 -1.0261109e-06 1.8037729e-07 -19.602468 0 Loop time of 23.4193 on 1 procs for 1067 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 = -19.6023842684 -19.602468146 -19.602468146 Force two-norm initial, final = 0.0496464 3.07689e-08 Force max component initial, final = 0.0486741 5.98824e-09 Final line search alpha, max atom move = 0.5 2.99412e-09 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.882 | 22.882 | 22.882 | 0.0 | 97.71 Neigh | 0.037841 | 0.037841 | 0.037841 | 0.0 | 0.16 Comm | 0.13307 | 0.13307 | 0.13307 | 0.0 | 0.57 Output | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.00 Modify | 0.0023012 | 0.0023012 | 0.0023012 | 0.0 | 0.01 Other | | 0.3633 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134237 ave 134237 max 134237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134237 Ave neighs/atom = 1157.22 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 : 278857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278857 -19.601197 -19.601197 1.6449375 -0.53256535 0.074945811 5.392432 -19.601197 0 278900 -19.601219 -19.601219 -0.057906747 -0.11016702 -0.034532217 -0.029021004 -19.601219 0 279000 -19.60122 -19.60122 0.049612326 0.049312893 0.04344505 0.056079034 -19.60122 0 279100 -19.60122 -19.60122 -0.0067546505 -0.018579107 -0.013195767 0.011510922 -19.60122 0 279200 -19.60122 -19.60122 -0.01427962 -0.016942599 0.013015768 -0.038912029 -19.60122 0 279300 -19.601221 -19.601221 -0.00030202095 -0.010493876 -0.021727688 0.031315501 -19.601221 0 279400 -19.601221 -19.601221 0.00084639142 0.00045573085 0.0012677486 0.00081569478 -19.601221 0 279500 -19.601221 -19.601221 -0.001476805 -0.0027101804 -0.0014672641 -0.00025297046 -19.601221 0 279600 -19.601221 -19.601221 -6.4233159e-06 -6.9093305e-06 -1.1496559e-05 -8.6405849e-07 -19.601221 0 279700 -19.601221 -19.601221 -5.8716951e-05 -4.0469804e-05 -9.2517611e-05 -4.3163437e-05 -19.601221 0 279800 -19.601221 -19.601221 -9.9895815e-08 -2.185985e-08 -1.9964761e-07 -7.8179987e-08 -19.601221 0 279900 -19.601221 -19.601221 -2.0183473e-09 -3.705095e-10 -4.252126e-09 -1.4324064e-09 -19.601221 0 279949 -19.601221 -19.601221 5.7293959e-10 7.3241234e-10 4.7308933e-10 5.1331709e-10 -19.601221 0 Loop time of 27.1726 on 1 procs for 1092 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6011967235 -19.6012205209 -19.6012205209 Force two-norm initial, final = 0.0232919 5.20414e-12 Force max component initial, final = 0.0227229 3.08649e-12 Final line search alpha, max atom move = 1 3.08649e-12 Iterations, force evaluations = 1092 2183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.495 | 26.495 | 26.495 | 0.0 | 97.51 Neigh | 0.028625 | 0.028625 | 0.028625 | 0.0 | 0.11 Comm | 0.18533 | 0.18533 | 0.18533 | 0.0 | 0.68 Output | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.00 Modify | 0.0028987 | 0.0028987 | 0.0028987 | 0.0 | 0.01 Other | | 0.4605 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134265 ave 134265 max 134265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134265 Ave neighs/atom = 1157.46 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 : 279949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279949 -19.601344 -19.601344 -0.1414476 0.10309972 -0.032640674 -0.49480186 -19.601344 0 280000 -19.60135 -19.60135 -0.01412426 -0.12440978 0.014818188 0.067218807 -19.60135 0 280100 -19.60135 -19.60135 0.081838681 -0.017465364 0.18880469 0.074176719 -19.60135 0 280200 -19.60135 -19.60135 -0.058751707 -0.031054598 -0.017134544 -0.12806598 -19.60135 0 280300 -19.60135 -19.60135 0.014540851 0.014706294 0.016917523 0.011998737 -19.60135 0 280400 -19.60135 -19.60135 0.0069499708 0.011912365 0.0028022677 0.0061352799 -19.60135 0 280500 -19.60135 -19.60135 8.7588889e-05 4.2642126e-05 9.040525e-05 0.00012971929 -19.60135 0 280600 -19.60135 -19.60135 1.8098628e-06 -4.957854e-06 1.2569928e-05 -2.1824858e-06 -19.60135 0 280655 -19.60135 -19.60135 8.7219042e-11 -6.889291e-08 1.0174877e-08 5.897969e-08 -19.60135 0 Loop time of 16.7189 on 1 procs for 706 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6013435859 -19.6013502874 -19.6013502874 Force two-norm initial, final = 0.00320742 1.63349e-08 Force max component initial, final = 0.00208515 4.20054e-09 Final line search alpha, max atom move = 0.5 2.10027e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.326 | 16.326 | 16.326 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12993 | 0.12993 | 0.12993 | 0.0 | 0.78 Output | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.00 Modify | 0.0020363 | 0.0020363 | 0.0020363 | 0.0 | 0.01 Other | | 0.2607 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134281 ave 134281 max 134281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134281 Ave neighs/atom = 1157.59 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 : 280655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280655 -19.602827 -19.602827 -1.9453482 0.59714598 -0.13391676 -6.2992737 -19.602827 0 280700 -19.602856 -19.602856 -0.26825799 -0.36961963 -0.33459764 -0.1005567 -19.602856 0 280800 -19.602857 -19.602857 0.14303641 0.26731868 0.019451631 0.1423389 -19.602857 0 280900 -19.602858 -19.602858 -0.16619322 -0.11219923 -0.09626711 -0.2901133 -19.602858 0 281000 -19.602858 -19.602858 0.030933899 -0.035460949 0.12722981 0.0010328331 -19.602858 0 281100 -19.602858 -19.602858 0.0087123967 -0.0028409835 -0.011681543 0.040659716 -19.602858 0 281200 -19.602858 -19.602858 0.00090021468 -0.0069165311 -0.0065174639 0.016134639 -19.602858 0 281300 -19.602858 -19.602858 -3.9255149e-05 -0.0002832402 -0.00016070151 0.00032617626 -19.602858 0 281400 -19.602858 -19.602858 -0.00057398636 -0.0019948121 8.1380487e-05 0.00019147254 -19.602858 0 281500 -19.602858 -19.602858 -3.2319503e-06 -6.4048314e-07 -8.2023143e-06 -8.5305335e-07 -19.602858 0 281600 -19.602858 -19.602858 -1.9020427e-07 -1.8922814e-07 -1.6285448e-07 -2.1853019e-07 -19.602858 0 281700 -19.602858 -19.602858 -2.1599963e-07 -2.742782e-07 -7.2166511e-08 -3.0155417e-07 -19.602858 0 281712 -19.602858 -19.602858 -1.0388686e-11 4.102132e-09 2.1300296e-09 -6.2633277e-09 -19.602858 0 Loop time of 24.0944 on 1 procs for 1057 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 = -19.6028273949 -19.6028582755 -19.6028582755 Force two-norm initial, final = 0.0271487 2.70966e-10 Force max component initial, final = 0.0265457 7.08939e-11 Final line search alpha, max atom move = 0.5 3.5447e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.499 | 23.499 | 23.499 | 0.0 | 97.53 Neigh | 0.030028 | 0.030028 | 0.030028 | 0.0 | 0.12 Comm | 0.1682 | 0.1682 | 0.1682 | 0.0 | 0.70 Output | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.00 Modify | 0.0025043 | 0.0025043 | 0.0025043 | 0.0 | 0.01 Other | | 0.3945 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134308 ave 134308 max 134308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134308 Ave neighs/atom = 1157.83 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 : 281712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281712 -19.605671 -19.605671 -3.6914111 1.1209836 -0.24472067 -11.950496 -19.605671 0 281800 -19.605763 -19.605763 0.16149557 0.071493945 0.2960716 0.11692116 -19.605763 0 281900 -19.605765 -19.605765 -0.033929755 -0.090521649 0.15064107 -0.16190869 -19.605765 0 282000 -19.605766 -19.605766 0.016764131 0.12520355 0.094837354 -0.16974851 -19.605766 0 282100 -19.605767 -19.605767 0.010953113 0.04177696 -0.0021022854 -0.0068153342 -19.605767 0 282200 -19.605767 -19.605767 -0.0022564134 -0.0014088379 0.010487013 -0.015847415 -19.605767 0 282300 -19.605767 -19.605767 -0.0014501779 0.0078500809 -0.0047517519 -0.0074488626 -19.605767 0 282400 -19.605767 -19.605767 -0.00041616126 0.00064429696 -0.00075288691 -0.0011398938 -19.605767 0 282500 -19.605767 -19.605767 -8.1707762e-05 -0.00024257967 -0.00012616899 0.00012362538 -19.605767 0 282510 -19.605767 -19.605767 1.959208e-05 0.00029590238 -0.00035337411 0.00011624797 -19.605767 0 Loop time of 18.6175 on 1 procs for 798 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6056710576 -19.6057667338 -19.6057667338 Force two-norm initial, final = 0.0513607 2.00757e-06 Force max component initial, final = 0.0503566 1.48884e-06 Final line search alpha, max atom move = 1 1.48884e-06 Iterations, force evaluations = 798 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.215 | 18.215 | 18.215 | 0.0 | 97.84 Neigh | 0.052332 | 0.052332 | 0.052332 | 0.0 | 0.28 Comm | 0.097178 | 0.097178 | 0.097178 | 0.0 | 0.52 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.00 Modify | 0.0016744 | 0.0016744 | 0.0016744 | 0.0 | 0.01 Other | | 0.2511 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134292 ave 134292 max 134292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134292 Ave neighs/atom = 1157.69 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 282510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282510 -19.609917 -19.609917 -5.4730583 1.5025488 -0.38405701 -17.537667 -19.609917 0 282600 -19.610116 -19.610116 0.037370027 -0.055480486 0.042714051 0.12487652 -19.610116 0 282700 -19.610118 -19.610118 -0.0010685922 -0.0054581193 0.0034238164 -0.0011714735 -19.610118 0 282800 -19.610118 -19.610118 -0.023976935 -0.040930901 -0.023460111 -0.0075397934 -19.610118 0 282900 -19.610118 -19.610118 -0.011182654 -0.064688653 -0.0062983621 0.037439053 -19.610118 0 283000 -19.610118 -19.610118 -0.0011445754 0.00045693007 -0.003741831 -0.00014882528 -19.610118 0 283100 -19.610118 -19.610118 5.1586176e-05 0.0002772249 1.759144e-05 -0.00014005782 -19.610118 0 283172 -19.610118 -19.610118 -0.00010373911 -0.00010352542 -5.3865198e-05 -0.00015382671 -19.610118 0 Loop time of 12.7784 on 1 procs for 662 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6099165642 -19.6101181706 -19.6101181706 Force two-norm initial, final = 0.0752734 1.38031e-06 Force max component initial, final = 0.0738887 6.48092e-07 Final line search alpha, max atom move = 1 6.48092e-07 Iterations, force evaluations = 662 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.434 | 12.434 | 12.434 | 0.0 | 97.30 Neigh | 0.060172 | 0.060172 | 0.060172 | 0.0 | 0.47 Comm | 0.086134 | 0.086134 | 0.086134 | 0.0 | 0.67 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0015898 | 0.0015898 | 0.0015898 | 0.0 | 0.01 Other | | 0.1963 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134265 ave 134265 max 134265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134265 Ave neighs/atom = 1157.46 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 : 283172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283172 -19.615621 -19.615621 -7.1880477 1.8363881 -0.47235141 -22.92818 -19.615621 0 283200 -19.615933 -19.615933 0.05194054 0.011800245 0.015589189 0.12843219 -19.615933 0 283300 -19.615968 -19.615968 -0.074278701 -0.00044037162 -0.055629448 -0.16676628 -19.615968 0 283400 -19.615969 -19.615969 0.0123026 0.031807366 0.012792015 -0.0076915827 -19.615969 0 283500 -19.615969 -19.615969 0.0053104093 0.010475376 0.0059251768 -0.00046932526 -19.615969 0 283600 -19.615969 -19.615969 0.0032831576 -0.0029105772 0.00454533 0.0082147201 -19.615969 0 283700 -19.615969 -19.615969 -0.0025071234 -0.0030682951 -0.0021048765 -0.0023481986 -19.615969 0 283800 -19.615969 -19.615969 1.5202908e-06 1.5768381e-05 -4.347207e-06 -6.8603017e-06 -19.615969 0 283878 -19.615969 -19.615969 -5.3458059e-10 -1.4653899e-07 1.1995862e-07 2.4976628e-08 -19.615969 0 Loop time of 13.9528 on 1 procs for 706 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 = -19.6156209178 -19.6159690237 -19.6159690237 Force two-norm initial, final = 0.0983447 8.77732e-09 Force max component initial, final = 0.0965785 2.32239e-09 Final line search alpha, max atom move = 0.5 1.1612e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.543 | 13.543 | 13.543 | 0.0 | 97.06 Neigh | 0.085051 | 0.085051 | 0.085051 | 0.0 | 0.61 Comm | 0.094386 | 0.094386 | 0.094386 | 0.0 | 0.68 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.00 Modify | 0.0016649 | 0.0016649 | 0.0016649 | 0.0 | 0.01 Other | | 0.2282 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134338 ave 134338 max 134338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134338 Ave neighs/atom = 1158.09 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 : 283878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283878 -19.622848 -19.622848 -8.8750442 2.0817226 -0.52597654 -28.180879 -19.622848 0 283900 -19.623298 -19.623298 2.4277212 6.3896325 -2.6494414 3.5429724 -19.623298 0 284000 -19.623378 -19.623378 0.43849073 0.22052494 1.5810289 -0.48608164 -19.623378 0 284100 -19.623381 -19.623381 -0.036620681 -0.093859709 -0.11273238 0.096730042 -19.623381 0 284200 -19.623382 -19.623382 0.047831369 0.034787918 0.066597565 0.042108624 -19.623382 0 284300 -19.623383 -19.623383 -0.055464276 -0.018328774 -0.03397671 -0.11408734 -19.623383 0 284400 -19.623383 -19.623383 -0.0010759313 0.012709892 -0.0010110773 -0.014926608 -19.623383 0 284500 -19.623383 -19.623383 0.017140158 0.02137622 0.013056774 0.01698748 -19.623383 0 284600 -19.623383 -19.623383 0.036816941 0.037306678 0.018249885 0.054894259 -19.623383 0 284700 -19.623383 -19.623383 0.0032887227 0.0035359656 0.0047126056 0.0016175971 -19.623383 0 284800 -19.623383 -19.623383 0.00079820911 -0.00018222707 0.00066557813 0.0019112763 -19.623383 0 284890 -19.623383 -19.623383 -0.00029944005 -0.00075523229 -0.00037898869 0.00023590082 -19.623383 0 Loop time of 21.6299 on 1 procs for 1012 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6228479317 -19.6233830031 -19.6233830031 Force two-norm initial, final = 0.120798 3.72163e-06 Force max component initial, final = 0.11867 3.17903e-06 Final line search alpha, max atom move = 1 3.17903e-06 Iterations, force evaluations = 1012 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.04 | 21.04 | 21.04 | 0.0 | 97.27 Neigh | 0.12231 | 0.12231 | 0.12231 | 0.0 | 0.57 Comm | 0.14533 | 0.14533 | 0.14533 | 0.0 | 0.67 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.00 Modify | 0.0023656 | 0.0023656 | 0.0023656 | 0.0 | 0.01 Other | | 0.319 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134415 ave 134415 max 134415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134415 Ave neighs/atom = 1158.75 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 : 284890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284890 -19.631654 -19.631654 -10.614546 2.0665857 -0.59215808 -33.318065 -19.631654 0 284900 -19.632232 -19.632232 4.8442733 8.485549 20.594247 -14.546977 -19.632232 0 285000 -19.632403 -19.632403 0.41619618 -0.057893252 0.83374015 0.47274163 -19.632403 0 285100 -19.632414 -19.632414 0.078248924 0.11929284 0.15047533 -0.035021392 -19.632414 0 285200 -19.632414 -19.632414 -0.039777737 -0.14081762 0.08067684 -0.059192432 -19.632414 0 285300 -19.632414 -19.632414 0.0028998848 -0.022818271 -0.026721221 0.058239146 -19.632414 0 285400 -19.632414 -19.632414 0.00026105538 -0.0023142536 -0.0017512077 0.0048486274 -19.632414 0 285500 -19.632414 -19.632414 1.7559144e-05 -0.00018944906 -0.0002337167 0.00047584318 -19.632414 0 285600 -19.632414 -19.632414 0.00012542766 -4.4545539e-05 0.00026092089 0.00015990763 -19.632414 0 285700 -19.632414 -19.632414 1.4972314e-05 -7.1990297e-06 4.0334823e-05 1.1781148e-05 -19.632414 0 285800 -19.632414 -19.632414 6.4275421e-06 7.532877e-06 6.8030959e-06 4.9466532e-06 -19.632414 0 285900 -19.632414 -19.632414 3.7122281e-06 5.9491525e-06 4.1996664e-07 4.7675653e-06 -19.632414 0 285947 -19.632414 -19.632414 2.9565034e-09 4.7626163e-08 1.1962462e-08 -5.0719115e-08 -19.632414 0 Loop time of 23.7194 on 1 procs for 1057 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 = -19.6316539675 -19.6324139395 -19.6324139395 Force two-norm initial, final = 0.142678 1.04859e-08 Force max component initial, final = 0.140253 3.11252e-09 Final line search alpha, max atom move = 0.5 1.55626e-09 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.99 | 22.99 | 22.99 | 0.0 | 96.92 Neigh | 0.16811 | 0.16811 | 0.16811 | 0.0 | 0.71 Comm | 0.15712 | 0.15712 | 0.15712 | 0.0 | 0.66 Output | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.00 Modify | 0.0028195 | 0.0028195 | 0.0028195 | 0.0 | 0.01 Other | | 0.4011 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134431 ave 134431 max 134431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134431 Ave neighs/atom = 1158.89 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 : 285947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285947 -19.642068 -19.642068 -12.277019 1.8609782 -0.58429452 -38.107741 -19.642068 0 286000 -19.643037 -19.643037 0.19972339 0.21158916 0.18572536 0.20185565 -19.643037 0 286100 -19.643078 -19.643078 0.11357265 -0.38350522 0.14476842 0.57945474 -19.643078 0 286200 -19.643079 -19.643079 -0.14165043 -0.20490507 -0.24223042 0.0221842 -19.643079 0 286300 -19.64308 -19.64308 0.23474118 0.063878447 0.61678572 0.02355938 -19.64308 0 286400 -19.64308 -19.64308 0.0043513369 0.00500496 0.0013476007 0.0067014498 -19.64308 0 286500 -19.64308 -19.64308 0.0016190907 0.0028843653 0.0037213177 -0.0017484108 -19.64308 0 286600 -19.64308 -19.64308 -8.9107019e-06 1.2590938e-05 4.2338391e-06 -4.3556883e-05 -19.64308 0 286653 -19.64308 -19.64308 1.0021223e-08 -2.2616919e-07 5.7471351e-07 -3.1848066e-07 -19.64308 0 Loop time of 14.3432 on 1 procs for 706 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 = -19.6420675801 -19.6430801975 -19.6430801975 Force two-norm initial, final = 0.163037 4.06196e-08 Force max component initial, final = 0.160347 1.02828e-08 Final line search alpha, max atom move = 0.5 5.14138e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.896 | 13.896 | 13.896 | 0.0 | 96.89 Neigh | 0.10995 | 0.10995 | 0.10995 | 0.0 | 0.77 Comm | 0.1039 | 0.1039 | 0.1039 | 0.0 | 0.72 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0018463 | 0.0018463 | 0.0018463 | 0.0 | 0.01 Other | | 0.2307 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134458 ave 134458 max 134458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134458 Ave neighs/atom = 1159.12 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 : 286653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286653 -19.65404 -19.65404 -13.762978 1.3694741 -0.47413123 -42.184278 -19.65404 0 286700 -19.655241 -19.655241 -0.12969102 0.16034759 -0.072919529 -0.47650114 -19.655241 0 286800 -19.655303 -19.655303 0.27102339 -0.24718657 0.73856194 0.32169479 -19.655303 0 286900 -19.655307 -19.655307 -0.044755451 0.14716934 -0.22992269 -0.051512995 -19.655307 0 287000 -19.655308 -19.655308 0.031216228 0.23304035 -0.0066513996 -0.13274027 -19.655308 0 287100 -19.655308 -19.655308 -0.0029548042 0.0068674307 -0.01518067 -0.00055117292 -19.655308 0 287200 -19.655309 -19.655309 -0.0014035597 0.0059196741 -0.0037271352 -0.0064032181 -19.655309 0 287300 -19.655309 -19.655309 -1.0374908e-05 6.2423917e-05 -8.8100959e-05 -5.4476824e-06 -19.655309 0 287359 -19.655309 -19.655309 -2.0351164e-07 -6.3158798e-07 -4.3719756e-07 4.5825063e-07 -19.655309 0 Loop time of 18.5512 on 1 procs for 706 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 = -19.6540397049 -19.6553085241 -19.6553085241 Force two-norm initial, final = 0.180331 9.81327e-08 Force max component initial, final = 0.177415 2.21536e-08 Final line search alpha, max atom move = 0.5 1.10768e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.993 | 17.993 | 17.993 | 0.0 | 96.99 Neigh | 0.14892 | 0.14892 | 0.14892 | 0.0 | 0.80 Comm | 0.12936 | 0.12936 | 0.12936 | 0.0 | 0.70 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.0017555 | 0.0017555 | 0.0017555 | 0.0 | 0.01 Other | | 0.2777 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134601 ave 134601 max 134601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134601 Ave neighs/atom = 1160.35 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287359 -19.667364 -19.667364 -14.946241 0.5647711 -0.22989776 -45.173596 -19.667364 0 287400 -19.668764 -19.668764 -1.1971357 7.0461123 -5.3870685 -5.2504508 -19.668764 0 287500 -19.668844 -19.668844 0.397938 0.35605359 0.34272644 0.49503398 -19.668844 0 287600 -19.668849 -19.668849 -0.052160966 -0.084464071 0.018391567 -0.090410393 -19.668849 0 287700 -19.66885 -19.66885 -0.070780723 -0.053057776 -0.049615069 -0.10966932 -19.66885 0 287800 -19.66885 -19.66885 -0.020922366 -0.0014440308 -0.037729503 -0.023593565 -19.66885 0 287900 -19.66885 -19.66885 -0.0067175069 -0.02821437 0.0090894996 -0.0010276507 -19.66885 0 288000 -19.66885 -19.66885 -0.014123165 -0.0023602946 -0.014878493 -0.025130709 -19.66885 0 288100 -19.66885 -19.66885 0.001928873 0.0089892052 -0.0032510667 4.8480395e-05 -19.66885 0 288200 -19.66885 -19.66885 9.2254979e-05 0.00014630599 -2.8740309e-06 0.00013333298 -19.66885 0 288300 -19.66885 -19.66885 -0.00010274592 3.6749816e-05 -8.4660796e-05 -0.00026032678 -19.66885 0 288400 -19.66885 -19.66885 1.8976973e-05 -2.2119649e-07 1.5746196e-05 4.140592e-05 -19.66885 0 288500 -19.66885 -19.66885 -1.9401654e-06 -5.4779183e-06 2.8768556e-06 -3.2194335e-06 -19.66885 0 288600 -19.66885 -19.66885 6.2102333e-07 9.5319002e-07 1.5566997e-06 -6.4681974e-07 -19.66885 0 288700 -19.66885 -19.66885 2.0803343e-06 2.1480185e-06 1.8031756e-06 2.2898086e-06 -19.66885 0 288800 -19.66885 -19.66885 -7.8493266e-08 -1.4066323e-07 -4.5789571e-09 -9.0237609e-08 -19.66885 0 288900 -19.66885 -19.66885 -1.3035886e-08 1.6284296e-08 -5.6849716e-08 1.4577624e-09 -19.66885 0 289000 -19.66885 -19.66885 3.9708352e-08 4.9401698e-08 3.0789584e-08 3.8933773e-08 -19.66885 0 289100 -19.66885 -19.66885 -6.8056382e-10 -1.7447688e-08 1.990708e-08 -4.5010832e-09 -19.66885 0 289200 -19.66885 -19.66885 8.5591269e-10 5.1411267e-09 -7.8022629e-09 5.2288743e-09 -19.66885 0 289300 -19.66885 -19.66885 -9.6246547e-10 1.3645725e-09 -3.0013034e-09 -1.2506655e-09 -19.66885 0 289400 -19.66885 -19.66885 1.5633867e-10 2.0325165e-10 1.8933508e-10 7.6429268e-11 -19.66885 0 289416 -19.66885 -19.66885 -1.6177699e-11 -7.4607793e-11 2.8103179e-12 2.3264377e-11 -19.66885 0 Loop time of 44.8615 on 1 procs for 2057 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6673636231 -19.6688499362 -19.6688499362 Force two-norm initial, final = 0.192993 5.20651e-13 Force max component initial, final = 0.189887 3.13405e-13 Final line search alpha, max atom move = 1 3.13405e-13 Iterations, force evaluations = 2057 4108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.672 | 43.672 | 43.672 | 0.0 | 97.35 Neigh | 0.14435 | 0.14435 | 0.14435 | 0.0 | 0.32 Comm | 0.32611 | 0.32611 | 0.32611 | 0.0 | 0.73 Output | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.00 Modify | 0.0053287 | 0.0053287 | 0.0053287 | 0.0 | 0.01 Other | | 0.7122 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134672 ave 134672 max 134672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134672 Ave neighs/atom = 1160.97 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 : 289416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289416 -19.681565 -19.681565 -15.572564 -0.6424464 0.26292513 -46.338171 -19.681565 0 289500 -19.683139 -19.683139 -1.6233116 -2.1113918 -1.6675644 -1.0909786 -19.683139 0 289600 -19.683158 -19.683158 -0.016023259 -0.012462718 -0.024680538 -0.010926521 -19.683158 0 289700 -19.683158 -19.683158 -0.024546245 -0.029873488 -0.0062583708 -0.037506876 -19.683158 0 289800 -19.683158 -19.683158 0.00016105481 0.00044487082 0.0006061333 -0.00056783969 -19.683158 0 289900 -19.683158 -19.683158 0.00016224115 0.00023680359 4.4805825e-05 0.00020511402 -19.683158 0 290000 -19.683158 -19.683158 0.00014014649 5.7961717e-05 0.00022473045 0.00013774729 -19.683158 0 290100 -19.683158 -19.683158 7.7190881e-06 1.2674425e-05 1.9425092e-06 8.5403298e-06 -19.683158 0 290127 -19.683158 -19.683158 1.8937666e-09 3.2514175e-07 -1.9336657e-07 -1.2609387e-07 -19.683158 0 Loop time of 15.065 on 1 procs for 711 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 = -19.6815650482 -19.683158133 -19.683158133 Force two-norm initial, final = 0.19795 3.73137e-09 Force max component initial, final = 0.194673 1.36504e-09 Final line search alpha, max atom move = 0.5 6.8252e-10 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.551 | 14.551 | 14.551 | 0.0 | 96.59 Neigh | 0.17262 | 0.17262 | 0.17262 | 0.0 | 1.15 Comm | 0.10446 | 0.10446 | 0.10446 | 0.0 | 0.69 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.00 Modify | 0.0018384 | 0.0018384 | 0.0018384 | 0.0 | 0.01 Other | | 0.2348 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134692 ave 134692 max 134692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134692 Ave neighs/atom = 1161.14 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290127 -19.695751 -19.695751 -15.226996 -2.2483992 1.1312955 -44.563884 -19.695751 0 290200 -19.697216 -19.697216 0.13856865 -4.023951 1.1318241 3.3078329 -19.697216 0 290300 -19.697248 -19.697248 -0.043748771 0.010837532 0.024110055 -0.1661939 -19.697248 0 290400 -19.697248 -19.697248 -0.080025445 0.038828932 -0.10179422 -0.17711104 -19.697248 0 290500 -19.697249 -19.697249 -0.0076248374 0.024997762 -0.047668189 -0.00020408544 -19.697249 0 290600 -19.697249 -19.697249 0.0063093749 0.0163815 1.9689444e-05 0.0025269355 -19.697249 0 290700 -19.697249 -19.697249 -0.0041511846 -0.0034629279 -0.0059092492 -0.0030813766 -19.697249 0 290800 -19.697249 -19.697249 0.00077389804 0.00026634011 0.00035312152 0.0017022325 -19.697249 0 290900 -19.697249 -19.697249 -0.000492204 -0.001040311 -0.0021122333 0.0016759322 -19.697249 0 291000 -19.697249 -19.697249 -1.7462008e-05 -9.5935079e-07 1.6987797e-05 -6.841447e-05 -19.697249 0 291100 -19.697249 -19.697249 7.2275409e-07 -2.0800531e-06 -4.7402322e-07 4.7223385e-06 -19.697249 0 291113 -19.697249 -19.697249 -9.756322e-08 -1.230519e-07 -1.0816277e-07 -6.1474993e-08 -19.697249 0 Loop time of 19.0265 on 1 procs for 986 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6957506463 -19.6972491332 -19.6972491332 Force two-norm initial, final = 0.190641 9.66237e-10 Force max component initial, final = 0.187114 5.16339e-10 Final line search alpha, max atom move = 1 5.16339e-10 Iterations, force evaluations = 986 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.351 | 18.351 | 18.351 | 0.0 | 96.45 Neigh | 0.16533 | 0.16533 | 0.16533 | 0.0 | 0.87 Comm | 0.14398 | 0.14398 | 0.14398 | 0.0 | 0.76 Output | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.00 Modify | 0.014709 | 0.014709 | 0.014709 | 0.0 | 0.08 Other | | 0.3507 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134809 ave 134809 max 134809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134809 Ave neighs/atom = 1162.15 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291113 -19.708505 -19.708505 -13.48885 -4.2044523 2.4676008 -38.729698 -19.708505 0 291200 -19.709631 -19.709631 -0.36362634 -0.38546092 -0.80008737 0.094669262 -19.709631 0 291300 -19.709656 -19.709656 -0.0012008666 0.046340578 0.13234424 -0.18228742 -19.709656 0 291400 -19.709657 -19.709657 -0.010969925 -0.038114649 -0.0078318976 0.013036772 -19.709657 0 291479 -19.709657 -19.709657 -7.6571793e-07 4.1802631e-05 6.4753113e-06 -5.0575096e-05 -19.709657 0 Loop time of 6.5408 on 1 procs for 366 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7085050621 -19.70965672 -19.70965672 Force two-norm initial, final = 0.166718 1.04811e-06 Force max component initial, final = 0.162532 2.12261e-07 Final line search alpha, max atom move = 0.5 1.0613e-07 Iterations, force evaluations = 366 731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2875 | 6.2875 | 6.2875 | 0.0 | 96.13 Neigh | 0.11002 | 0.11002 | 0.11002 | 0.0 | 1.68 Comm | 0.043543 | 0.043543 | 0.043543 | 0.0 | 0.67 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.00 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.01 Other | | 0.099 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134862 ave 134862 max 134862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134862 Ave neighs/atom = 1162.6 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 : 291479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291479 -19.718043 -19.718043 -9.993154 -6.1683185 4.2904539 -28.101597 -19.718043 0 291500 -19.71858 -19.71858 -1.5106237 0.28664378 -2.5516766 -2.2668383 -19.71858 0 291600 -19.718673 -19.718673 0.020560407 -0.49247964 -0.038760864 0.59292173 -19.718673 0 291700 -19.718676 -19.718676 -0.084290526 0.023652133 -0.0055041422 -0.27101957 -19.718676 0 291800 -19.718677 -19.718677 -0.11632253 -0.16662788 0.22901514 -0.41135484 -19.718677 0 291900 -19.71868 -19.71868 0.052472335 0.069523543 0.020082947 0.067810516 -19.71868 0 292000 -19.71868 -19.71868 0.021327772 0.0058399714 0.04770472 0.010438623 -19.71868 0 292100 -19.71868 -19.71868 0.0011631966 0.00247492 0.0016760248 -0.00066135493 -19.71868 0 292200 -19.71868 -19.71868 0.00041787128 2.5944869e-05 0.00022328358 0.0010043854 -19.71868 0 292300 -19.71868 -19.71868 -0.0010325037 -0.0025843207 -0.0014298502 0.00091665983 -19.71868 0 292355 -19.71868 -19.71868 -0.00020459725 -0.00026930346 -0.00049881484 0.00015432654 -19.71868 0 Loop time of 15.847 on 1 procs for 876 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7180432825 -19.7186798331 -19.7186798331 Force two-norm initial, final = 0.124236 2.53615e-06 Force max component initial, final = 0.117878 2.09155e-06 Final line search alpha, max atom move = 1 2.09155e-06 Iterations, force evaluations = 876 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.429 | 15.429 | 15.429 | 0.0 | 97.36 Neigh | 0.093044 | 0.093044 | 0.093044 | 0.0 | 0.59 Comm | 0.093704 | 0.093704 | 0.093704 | 0.0 | 0.59 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0013804 | 0.0013804 | 0.0013804 | 0.0 | 0.01 Other | | 0.2296 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134929 ave 134929 max 134929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134929 Ave neighs/atom = 1163.18 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 : 292355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292355 -19.722813 -19.722813 -4.9827326 -7.8126462 6.341347 -13.476898 -19.722813 0 292400 -19.723002 -19.723002 -0.58348088 -0.70946912 -0.45114409 -0.58982944 -19.723002 0 292500 -19.723011 -19.723011 -0.28168648 -0.23734135 -0.44060192 -0.16711617 -19.723011 0 292600 -19.723012 -19.723012 -0.18775939 -0.23623097 -0.063858408 -0.26318878 -19.723012 0 292700 -19.723012 -19.723012 -0.20591157 -0.29773367 -0.33797224 0.017971215 -19.723012 0 292800 -19.723013 -19.723013 0.021063309 0.06780979 -0.04639278 0.041772917 -19.723013 0 292900 -19.723013 -19.723013 0.041247777 -0.003154443 0.095863634 0.03103414 -19.723013 0 293000 -19.723013 -19.723013 0.0042051621 0.027869101 -0.022628521 0.0073749059 -19.723013 0 293100 -19.723013 -19.723013 0.013777467 0.012695417 0.0034483246 0.025188659 -19.723013 0 293200 -19.723013 -19.723013 0.00019526679 -2.7869892e-05 0.00012929532 0.00048437495 -19.723013 0 293300 -19.723013 -19.723013 -2.3781892e-05 -3.7961398e-05 -7.6943832e-05 4.3559552e-05 -19.723013 0 293400 -19.723013 -19.723013 -1.5423287e-05 -4.9234903e-05 -1.4744485e-05 1.7709526e-05 -19.723013 0 293412 -19.723013 -19.723013 -4.4397986e-09 -1.2189452e-07 1.6598514e-07 -5.7410019e-08 -19.723013 0 Loop time of 25.4119 on 1 procs for 1057 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7228125 -19.7230132745 -19.7230132745 Force two-norm initial, final = 0.0717607 2.04437e-08 Force max component initial, final = 0.0565139 3.71752e-09 Final line search alpha, max atom move = 0.5 1.85876e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.874 | 24.874 | 24.874 | 0.0 | 97.88 Neigh | 0.069551 | 0.069551 | 0.069551 | 0.0 | 0.27 Comm | 0.11499 | 0.11499 | 0.11499 | 0.0 | 0.45 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.0018342 | 0.0018342 | 0.0018342 | 0.0 | 0.01 Other | | 0.3511 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134956 ave 134956 max 134956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134956 Ave neighs/atom = 1163.41 Neighbor list builds = 31 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 293412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293412 -19.722348 -19.722348 0.66499093 -8.7106365 8.1850324 2.5205769 -19.722348 0 293500 -19.722412 -19.722412 -0.0014164889 0.14747893 -0.14948945 -0.0022389523 -19.722412 0 293600 -19.722414 -19.722414 -0.042527531 -0.080408715 -0.018732934 -0.028440945 -19.722414 0 293700 -19.722414 -19.722414 -0.00045408823 0.0017456693 -0.00093047534 -0.0021774587 -19.722414 0 293800 -19.722414 -19.722414 3.2894447e-05 -0.00055347406 -0.0003142056 0.00096636301 -19.722414 0 293900 -19.722414 -19.722414 1.2276385e-07 -7.4378767e-06 3.9652063e-06 3.8409619e-06 -19.722414 0 294000 -19.722414 -19.722414 -2.7422356e-09 1.3907249e-08 -2.6899496e-08 4.76554e-09 -19.722414 0 294100 -19.722414 -19.722414 -3.5023598e-09 -5.0003571e-09 2.3985375e-09 -7.9052598e-09 -19.722414 0 294126 -19.722414 -19.722414 -4.6435933e-11 -1.5700258e-10 6.1797158e-11 -4.410238e-11 -19.722414 0 Loop time of 23.7267 on 1 procs for 714 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7223484781 -19.7224136893 -19.7224136893 Force two-norm initial, final = 0.0517761 1.73188e-12 Force max component initial, final = 0.0365217 6.58406e-13 Final line search alpha, max atom move = 1 6.58406e-13 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.161 | 23.161 | 23.161 | 0.0 | 97.62 Neigh | 0.021653 | 0.021653 | 0.021653 | 0.0 | 0.09 Comm | 0.14897 | 0.14897 | 0.14897 | 0.0 | 0.63 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.00 Modify | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.01 Other | | 0.3936 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134924 ave 134924 max 134924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134924 Ave neighs/atom = 1163.14 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 : 294126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294126 -19.717606 -19.717606 5.5230042 -8.8260606 9.292487 16.102586 -19.717606 0 294200 -19.717808 -19.717808 -0.038344269 -0.03725514 -0.071503774 -0.0062738927 -19.717808 0 294300 -19.717812 -19.717812 0.0041206291 0.067343328 0.038050049 -0.093031489 -19.717812 0 294400 -19.717812 -19.717812 0.010833628 -0.0061233644 0.030335901 0.0082883487 -19.717812 0 294500 -19.717812 -19.717812 0.0061328249 0.023921641 0.0076310221 -0.013154188 -19.717812 0 294600 -19.717812 -19.717812 0.009952375 0.0080333326 0.011131664 0.010692128 -19.717812 0 294700 -19.717812 -19.717812 1.3125062e-05 0.00026123421 -0.0012439881 0.0010221291 -19.717812 0 294800 -19.717812 -19.717812 -0.0003305741 -0.00047562074 -0.00018827447 -0.00032782708 -19.717812 0 294900 -19.717812 -19.717812 -8.9549017e-05 -0.00040740599 0.000956876 -0.00081811707 -19.717812 0 295000 -19.717812 -19.717812 -5.0641571e-05 -0.0001781219 -0.00040500055 0.00043119774 -19.717812 0 295100 -19.717812 -19.717812 7.150879e-05 0.00021179587 6.6046443e-05 -6.3315941e-05 -19.717812 0 295183 -19.717812 -19.717812 -2.0686826e-08 -2.7539601e-08 -1.0661101e-07 7.2090135e-08 -19.717812 0 Loop time of 32.5701 on 1 procs for 1057 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7176063656 -19.7178120565 -19.7178120565 Force two-norm initial, final = 0.087449 2.98826e-08 Force max component initial, final = 0.0675156 7.65308e-09 Final line search alpha, max atom move = 0.5 3.82654e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.814 | 31.814 | 31.814 | 0.0 | 97.68 Neigh | 0.06188 | 0.06188 | 0.06188 | 0.0 | 0.19 Comm | 0.24171 | 0.24171 | 0.24171 | 0.0 | 0.74 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.00 Modify | 0.0017953 | 0.0017953 | 0.0017953 | 0.0 | 0.01 Other | | 0.4502 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134929 ave 134929 max 134929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134929 Ave neighs/atom = 1163.18 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 : 295183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295183 -19.710376 -19.710376 8.8013256 1.7143426 0.12134933 24.568285 -19.710376 0 295200 -19.710708 -19.710708 -1.3462764 -2.3200607 0.42370733 -2.1424759 -19.710708 0 295300 -19.71076 -19.71076 0.13071004 0.84459371 0.29431965 -0.74678325 -19.71076 0 295400 -19.710765 -19.710765 -0.070784782 -0.11610582 0.16742152 -0.26367005 -19.710765 0 295500 -19.710766 -19.710766 0.12360593 -0.035330665 0.4897774 -0.083628938 -19.710766 0 295600 -19.710768 -19.710768 -0.047346999 0.0077900706 -0.10220014 -0.047630926 -19.710768 0 295700 -19.710768 -19.710768 -0.0014792261 -0.00044204338 -0.0001761778 -0.0038194573 -19.710768 0 295781 -19.710768 -19.710768 0.00063923741 0.00096324276 0.0012179949 -0.00026352543 -19.710768 0 Loop time of 19.1348 on 1 procs for 598 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7103761227 -19.710768374 -19.710768374 Force two-norm initial, final = 0.105206 6.8364e-06 Force max component initial, final = 0.103027 5.10912e-06 Final line search alpha, max atom move = 1 5.10912e-06 Iterations, force evaluations = 598 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.626 | 18.626 | 18.626 | 0.0 | 97.34 Neigh | 0.20473 | 0.20473 | 0.20473 | 0.0 | 1.07 Comm | 0.085915 | 0.085915 | 0.085915 | 0.0 | 0.45 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 0.01 Other | | 0.2164 | | | 1.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134901 ave 134901 max 134901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134901 Ave neighs/atom = 1162.94 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 : 295781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295781 -19.702353 -19.702353 9.8437042 -7.3777532 8.3804581 28.528408 -19.702353 0 295800 -19.70281 -19.70281 -0.99697311 -0.80707017 -0.77827047 -1.4055787 -19.70281 0 295900 -19.702872 -19.702872 -0.0078457834 -0.015702959 -0.03481782 0.026983428 -19.702872 0 296000 -19.702872 -19.702872 0.0011554447 -0.0080215067 -0.00050199266 0.011989834 -19.702872 0 296100 -19.702872 -19.702872 0.0015744344 0.0092047435 -0.00044541309 -0.0040360272 -19.702872 0 296200 -19.702872 -19.702872 -0.0099104156 -0.072376943 -0.0034080034 0.0460537 -19.702872 0 296300 -19.702872 -19.702872 0.0015565728 0.0017544687 0.0017966177 0.001118632 -19.702872 0 296400 -19.702872 -19.702872 -0.0018503742 -0.001693585 -0.0022659079 -0.0015916297 -19.702872 0 296500 -19.702872 -19.702872 -0.00032153778 -0.0011514775 0.0012754003 -0.0010885362 -19.702872 0 296600 -19.702872 -19.702872 2.3782984e-05 3.5898647e-05 5.9194472e-05 -2.3744167e-05 -19.702872 0 296700 -19.702872 -19.702872 -6.8448881e-07 -4.4707614e-07 -4.33759e-07 -1.1726313e-06 -19.702872 0 296720 -19.702872 -19.702872 -3.078215e-07 6.4257171e-07 6.0752567e-07 -2.1735619e-06 -19.702872 0 Loop time of 32.337 on 1 procs for 939 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7023531238 -19.7028722802 -19.7028722802 Force two-norm initial, final = 0.13056 9.85565e-09 Force max component initial, final = 0.119662 9.11643e-09 Final line search alpha, max atom move = 1 9.11643e-09 Iterations, force evaluations = 939 1875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.681 | 31.681 | 31.681 | 0.0 | 97.97 Neigh | 0.13407 | 0.13407 | 0.13407 | 0.0 | 0.41 Comm | 0.1381 | 0.1381 | 0.1381 | 0.0 | 0.43 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0018189 | 0.0018189 | 0.0018189 | 0.0 | 0.01 Other | | 0.3815 | | | 1.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134786 ave 134786 max 134786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134786 Ave neighs/atom = 1161.95 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 : 296720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296720 -19.693868 -19.693868 10.650977 -6.5945441 7.742971 30.804504 -19.693868 0 296800 -19.694447 -19.694447 -0.16287761 0.1142817 -0.5014155 -0.10149902 -19.694447 0 296900 -19.694456 -19.694456 0.066035613 -0.19682234 0.0037586019 0.39117058 -19.694456 0 297000 -19.694456 -19.694456 -0.06594573 -0.032506423 -0.11240442 -0.05292635 -19.694456 0 297100 -19.694456 -19.694456 0.052741561 0.01458697 0.04321978 0.10041793 -19.694456 0 297200 -19.694456 -19.694456 -0.0049129688 -0.012871567 0.00037678464 -0.0022441238 -19.694456 0 297300 -19.694456 -19.694456 -0.0071662409 0.0028601919 -0.0073826172 -0.016976297 -19.694456 0 297400 -19.694456 -19.694456 0.0069645718 0.010857757 0.0028003966 0.0072355615 -19.694456 0 297500 -19.694456 -19.694456 -0.00011015214 0.00047132071 2.4839895e-05 -0.00082661702 -19.694456 0 297600 -19.694456 -19.694456 2.0733066e-05 0.00010019505 0.00036601794 -0.0004040138 -19.694456 0 297667 -19.694456 -19.694456 3.3504106e-06 -4.4779254e-06 1.5455651e-05 -9.2649415e-07 -19.694456 0 Loop time of 28.2835 on 1 procs for 947 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6938679956 -19.6944560518 -19.6944560518 Force two-norm initial, final = 0.138327 1.30955e-07 Force max component initial, final = 0.129245 6.4861e-08 Final line search alpha, max atom move = 1 6.4861e-08 Iterations, force evaluations = 947 1891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.613 | 27.613 | 27.613 | 0.0 | 97.63 Neigh | 0.11578 | 0.11578 | 0.11578 | 0.0 | 0.41 Comm | 0.1514 | 0.1514 | 0.1514 | 0.0 | 0.54 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.00 Modify | 0.0018289 | 0.0018289 | 0.0018289 | 0.0 | 0.01 Other | | 0.4011 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134740 ave 134740 max 134740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134740 Ave neighs/atom = 1161.55 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 : 297667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297667 -19.685979 -19.685979 10.144918 -5.629672 6.6745033 29.389921 -19.685979 0 297700 -19.686462 -19.686462 0.43149289 0.91227696 0.17344048 0.20876123 -19.686462 0 297800 -19.686508 -19.686508 -0.039033629 -0.030825289 -0.049874332 -0.036401266 -19.686508 0 297900 -19.686509 -19.686509 -0.023464418 -0.084901443 -0.024621403 0.039129591 -19.686509 0 298000 -19.68651 -19.68651 -0.0027920215 0.00061206556 -0.0056080122 -0.003380118 -19.68651 0 298100 -19.68651 -19.68651 3.9469514e-06 7.5658019e-06 4.4697461e-06 -1.9469359e-07 -19.68651 0 298149 -19.68651 -19.68651 3.422765e-07 2.725057e-07 4.0660604e-07 3.4771776e-07 -19.68651 0 Loop time of 15.3251 on 1 procs for 482 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6859794266 -19.6865095212 -19.6865095212 Force two-norm initial, final = 0.130781 3.17862e-09 Force max component initial, final = 0.123348 1.70691e-09 Final line search alpha, max atom move = 0.5 8.53455e-10 Iterations, force evaluations = 482 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.801 | 14.801 | 14.801 | 0.0 | 96.58 Neigh | 0.14134 | 0.14134 | 0.14134 | 0.0 | 0.92 Comm | 0.13733 | 0.13733 | 0.13733 | 0.0 | 0.90 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.01 Other | | 0.2442 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134768 ave 134768 max 134768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134768 Ave neighs/atom = 1161.79 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298149 -19.679229 -19.679229 8.7607608 -4.6473966 5.4236791 25.506 -19.679229 0 298200 -19.679613 -19.679613 -0.62124956 -0.6141741 0.1775783 -1.4271529 -19.679613 0 298300 -19.679631 -19.679631 0.07629358 -0.0025607646 0.16473651 0.066704997 -19.679631 0 298400 -19.679631 -19.679631 -0.051625065 -0.15870619 0.00129911 0.0025318805 -19.679631 0 298500 -19.679632 -19.679632 0.015838409 0.034309454 -2.8170114e-05 0.013233942 -19.679632 0 298600 -19.679632 -19.679632 -0.00015490452 -0.00038857823 -0.00014618393 7.0048611e-05 -19.679632 0 298700 -19.679632 -19.679632 2.1296373e-05 2.7035078e-05 1.3285844e-05 2.3568196e-05 -19.679632 0 298800 -19.679632 -19.679632 -4.5434517e-08 -2.1214292e-08 1.898776e-07 -3.0496686e-07 -19.679632 0 298900 -19.679632 -19.679632 -3.129538e-08 1.8477983e-08 1.5110996e-08 -1.2747512e-07 -19.679632 0 298979 -19.679632 -19.679632 6.8032796e-08 6.6791088e-08 7.3707975e-08 6.3599325e-08 -19.679632 0 Loop time of 26.1853 on 1 procs for 830 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6792293192 -19.6796315989 -19.6796315989 Force two-norm initial, final = 0.113026 4.98069e-10 Force max component initial, final = 0.107079 3.09509e-10 Final line search alpha, max atom move = 1 3.09509e-10 Iterations, force evaluations = 830 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.356 | 25.356 | 25.356 | 0.0 | 96.83 Neigh | 0.17066 | 0.17066 | 0.17066 | 0.0 | 0.65 Comm | 0.15135 | 0.15135 | 0.15135 | 0.0 | 0.58 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0016286 | 0.0016286 | 0.0016286 | 0.0 | 0.01 Other | | 0.5058 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134736 ave 134736 max 134736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134736 Ave neighs/atom = 1161.52 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298979 -19.673887 -19.673887 7.0362433 -3.503301 4.1510853 20.460946 -19.673887 0 299000 -19.674116 -19.674116 0.69982098 3.9153251 0.43668363 -2.2525458 -19.674116 0 299100 -19.674143 -19.674143 0.14297709 0.31187575 -0.45982881 0.57688431 -19.674143 0 299200 -19.674148 -19.674148 0.0023219226 0.0018157012 0.0030823702 0.0020676964 -19.674148 0 299300 -19.674149 -19.674149 0.024947475 -0.016171129 0.046982054 0.0440315 -19.674149 0 299400 -19.674149 -19.674149 -0.0013467585 -0.00077088626 -0.0009759639 -0.0022934255 -19.674149 0 299500 -19.674149 -19.674149 1.2249097e-05 0.00071259865 0.00012169237 -0.00079754373 -19.674149 0 299600 -19.674149 -19.674149 2.0503875e-06 2.4084563e-06 3.6643532e-06 7.8353089e-08 -19.674149 0 299685 -19.674149 -19.674149 -9.8114998e-12 -1.3708857e-09 1.1485832e-09 1.9286801e-10 -19.674149 0 Loop time of 20.737 on 1 procs for 706 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6738874447 -19.6741485945 -19.6741485945 Force two-norm initial, final = 0.0903547 1.17883e-10 Force max component initial, final = 0.0859218 2.77696e-11 Final line search alpha, max atom move = 0.5 1.38848e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.239 | 20.239 | 20.239 | 0.0 | 97.60 Neigh | 0.095974 | 0.095974 | 0.095974 | 0.0 | 0.46 Comm | 0.14793 | 0.14793 | 0.14793 | 0.0 | 0.71 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.01 Other | | 0.2529 | | | 1.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134695 ave 134695 max 134695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134695 Ave neighs/atom = 1161.16 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299685 -19.670083 -19.670083 5.0107664 -2.4587771 2.8736465 14.61743 -19.670083 0 299700 -19.670193 -19.670193 -0.48459455 -0.58655431 -1.6467726 0.7795433 -19.670193 0 299800 -19.670217 -19.670217 0.031482553 -0.063354994 -0.10332344 0.26112609 -19.670217 0 299900 -19.670219 -19.670219 -0.035163951 -0.11548252 -0.084845919 0.094836583 -19.670219 0 300000 -19.670219 -19.670219 -0.16745001 -0.29797547 -0.15209609 -0.052278466 -19.670219 0 300100 -19.670221 -19.670221 -0.0032252823 0.05521438 -0.16859177 0.10370155 -19.670221 0 300200 -19.670221 -19.670221 0.012276838 0.010242696 0.020051663 0.0065361556 -19.670221 0 300300 -19.670221 -19.670221 -0.0033995085 -0.0052618756 -0.00037817688 -0.004558473 -19.670221 0 300400 -19.670221 -19.670221 4.4259562e-06 -1.5037514e-05 -2.6907286e-05 5.5222669e-05 -19.670221 0 300500 -19.670221 -19.670221 3.1298023e-06 5.8671635e-06 5.8584924e-07 2.9363943e-06 -19.670221 0 300600 -19.670221 -19.670221 -2.9593703e-07 3.426866e-07 -8.1099605e-07 -4.1950164e-07 -19.670221 0 300700 -19.670221 -19.670221 -1.5475114e-09 4.3449052e-09 -1.3868225e-08 4.8807859e-09 -19.670221 0 300725 -19.670221 -19.670221 3.8954474e-10 -2.3236291e-10 -7.8202493e-10 2.183022e-09 -19.670221 0 Loop time of 31.6136 on 1 procs for 1040 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6700827322 -19.6702212172 -19.6702212172 Force two-norm initial, final = 0.0644802 1.13658e-11 Force max component initial, final = 0.0613964 9.16907e-12 Final line search alpha, max atom move = 1 9.16907e-12 Iterations, force evaluations = 1040 2077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.972 | 30.972 | 30.972 | 0.0 | 97.97 Neigh | 0.05095 | 0.05095 | 0.05095 | 0.0 | 0.16 Comm | 0.21123 | 0.21123 | 0.21123 | 0.0 | 0.67 Output | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.00 Modify | 0.0019836 | 0.0019836 | 0.0019836 | 0.0 | 0.01 Other | | 0.3768 | | | 1.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134623 ave 134623 max 134623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134623 Ave neighs/atom = 1160.54 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 : 300725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300725 -19.667869 -19.667869 2.9308632 -1.3892205 1.6550599 8.5267502 -19.667869 0 300800 -19.66792 -19.66792 0.074192551 -0.34630294 0.21833041 0.35055018 -19.66792 0 300900 -19.667921 -19.667921 -0.0052298122 0.028556938 -0.040288032 -0.0039583424 -19.667921 0 301000 -19.667921 -19.667921 0.0023381875 -0.00069433686 0.0045147036 0.0031941956 -19.667921 0 301036 -19.667921 -19.667921 0.00018028277 0.00043526167 -0.00015226781 0.00025785445 -19.667921 0 Loop time of 8.41071 on 1 procs for 311 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6678685618 -19.6679211091 -19.6679211091 Force two-norm initial, final = 0.0376317 2.9563e-06 Force max component initial, final = 0.0358199 1.82869e-06 Final line search alpha, max atom move = 1 1.82869e-06 Iterations, force evaluations = 311 621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1994 | 8.1994 | 8.1994 | 0.0 | 97.49 Neigh | 0.071639 | 0.071639 | 0.071639 | 0.0 | 0.85 Comm | 0.036034 | 0.036034 | 0.036034 | 0.0 | 0.43 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.01 Other | | 0.1029 | | | 1.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134564 ave 134564 max 134564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134564 Ave neighs/atom = 1160.03 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 : 301036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301036 -19.667264 -19.667264 0.82856304 -0.37530757 0.46057254 2.4004241 -19.667264 0 301100 -19.667275 -19.667275 0.0051943247 0.047185321 -0.015348921 -0.016253425 -19.667275 0 301200 -19.667275 -19.667275 -0.012081781 -0.042347291 -0.054841626 0.060943574 -19.667275 0 301300 -19.667275 -19.667275 -0.0008421679 0.0053947439 -0.00047501822 -0.0074462294 -19.667275 0 301400 -19.667275 -19.667275 -0.0069082323 -0.0041105489 -0.012660075 -0.0039540732 -19.667275 0 301500 -19.667275 -19.667275 -0.0067135421 -0.0060363739 -0.0073535101 -0.0067507424 -19.667275 0 301560 -19.667275 -19.667275 4.0690908e-07 -6.5781339e-07 4.5717174e-06 -2.6931768e-06 -19.667275 0 Loop time of 16.2152 on 1 procs for 524 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6672638602 -19.6672748917 -19.6672748917 Force two-norm initial, final = 0.0108813 6.63811e-07 Force max component initial, final = 0.0100849 1.25319e-07 Final line search alpha, max atom move = 0.5 6.26597e-08 Iterations, force evaluations = 524 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.864 | 15.864 | 15.864 | 0.0 | 97.84 Neigh | 0.059741 | 0.059741 | 0.059741 | 0.0 | 0.37 Comm | 0.11919 | 0.11919 | 0.11919 | 0.0 | 0.74 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.01 Other | | 0.1708 | | | 1.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134522 ave 134522 max 134522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134522 Ave neighs/atom = 1159.67 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 : 301560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301560 -19.668273 -19.668273 -1.2167295 0.63440626 -0.6670428 -3.617552 -19.668273 0 301600 -19.668288 -19.668288 0.026329428 0.17684491 -0.25248793 0.1546313 -19.668288 0 301700 -19.668289 -19.668289 -0.08108915 -0.089636445 -0.049814212 -0.10381679 -19.668289 0 301800 -19.668289 -19.668289 0.016602736 -0.018786037 0.071709242 -0.003114997 -19.668289 0 301900 -19.668289 -19.668289 0.00043460098 0.0041360359 -0.0044011219 0.0015688889 -19.668289 0 302000 -19.668289 -19.668289 -0.0004772536 -0.00045363184 -0.0010011099 2.2980962e-05 -19.668289 0 302006 -19.668289 -19.668289 -0.0013241143 -0.00174513 -0.00025322593 -0.001973987 -19.668289 0 Loop time of 15.5206 on 1 procs for 446 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6682733319 -19.6682890907 -19.6682890907 Force two-norm initial, final = 0.016136 1.24658e-05 Force max component initial, final = 0.0151988 8.29353e-06 Final line search alpha, max atom move = 1 8.29353e-06 Iterations, force evaluations = 446 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.161 | 15.161 | 15.161 | 0.0 | 97.68 Neigh | 0.033258 | 0.033258 | 0.033258 | 0.0 | 0.21 Comm | 0.07726 | 0.07726 | 0.07726 | 0.0 | 0.50 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.01 Other | | 0.2477 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134525 ave 134525 max 134525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134525 Ave neighs/atom = 1159.7 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 : 302006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302006 -19.670889 -19.670889 -3.2303279 1.5589182 -1.8069268 -9.4429752 -19.670889 0 302100 -19.670954 -19.670954 0.14692435 0.22310244 -0.20459172 0.42226233 -19.670954 0 302200 -19.670954 -19.670954 -0.11792649 -0.16474171 -0.087314601 -0.10172316 -19.670954 0 302300 -19.670954 -19.670954 0.0061432947 -0.0084764917 0.041461846 -0.01455547 -19.670954 0 302400 -19.670954 -19.670954 -0.024530703 -0.025309257 -0.021471974 -0.026810879 -19.670954 0 302500 -19.670954 -19.670954 0.0036714681 0.0020220657 0.0092208413 -0.00022850278 -19.670954 0 302600 -19.670954 -19.670954 -0.0013837495 -0.0022929516 0.0026701369 -0.0045284339 -19.670954 0 302700 -19.670954 -19.670954 0.00022067091 0.0012997829 -0.003196811 0.0025590409 -19.670954 0 302800 -19.670954 -19.670954 -0.0023165039 -0.0015521576 -0.0012248333 -0.0041725208 -19.670954 0 302900 -19.670954 -19.670954 -0.00028697036 -0.000375127 -0.00050007596 1.429188e-05 -19.670954 0 303000 -19.670954 -19.670954 -2.2716019e-05 -8.53044e-05 -5.8209181e-05 7.5365524e-05 -19.670954 0 303063 -19.670954 -19.670954 -1.0502925e-07 -5.9491351e-08 -1.5808643e-07 -9.7509977e-08 -19.670954 0 Loop time of 31.5669 on 1 procs for 1057 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6708890366 -19.6709544467 -19.6709544467 Force two-norm initial, final = 0.0416329 2.75329e-08 Force max component initial, final = 0.0396721 7.50483e-09 Final line search alpha, max atom move = 0.5 3.75242e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.869 | 30.869 | 30.869 | 0.0 | 97.79 Neigh | 0.05727 | 0.05727 | 0.05727 | 0.0 | 0.18 Comm | 0.19032 | 0.19032 | 0.19032 | 0.0 | 0.60 Output | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.00 Modify | 0.0021868 | 0.0021868 | 0.0021868 | 0.0 | 0.01 Other | | 0.4471 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134613 ave 134613 max 134613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134613 Ave neighs/atom = 1160.46 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 : 303063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303063 -19.675082 -19.675082 -5.0624674 2.5300975 -2.8761143 -14.841386 -19.675082 0 303100 -19.675224 -19.675224 0.11565861 0.03192341 0.20247485 0.11257756 -19.675224 0 303200 -19.675236 -19.675236 0.033789456 -0.037210184 -0.015143781 0.15372233 -19.675236 0 303300 -19.675236 -19.675236 0.04902518 0.044295311 -0.00023985686 0.10302009 -19.675236 0 303400 -19.675236 -19.675236 0.0088948804 -0.02371369 0.012671452 0.037726879 -19.675236 0 303500 -19.675236 -19.675236 -0.00057672883 -0.00023575665 0.00040874324 -0.0019031731 -19.675236 0 303600 -19.675236 -19.675236 -6.8089636e-05 -7.9279295e-05 0.00011754894 -0.00024253855 -19.675236 0 303700 -19.675236 -19.675236 -6.0653222e-07 -7.8008272e-07 -7.7286555e-08 -9.6222738e-07 -19.675236 0 303798 -19.675236 -19.675236 2.3159104e-08 4.5169555e-08 6.2539189e-08 -3.8231432e-08 -19.675236 0 Loop time of 22.5473 on 1 procs for 735 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.675081777 -19.6752363747 -19.6752363747 Force two-norm initial, final = 0.0654496 4.73339e-10 Force max component initial, final = 0.0623452 2.62673e-10 Final line search alpha, max atom move = 0.5 1.31336e-10 Iterations, force evaluations = 735 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.94 | 21.94 | 21.94 | 0.0 | 97.31 Neigh | 0.087887 | 0.087887 | 0.087887 | 0.0 | 0.39 Comm | 0.17393 | 0.17393 | 0.17393 | 0.0 | 0.77 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0016639 | 0.0016639 | 0.0016639 | 0.0 | 0.01 Other | | 0.3433 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134642 ave 134642 max 134642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134642 Ave neighs/atom = 1160.71 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 : 303798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303798 -19.680776 -19.680776 -6.7398049 3.453492 -3.9494107 -19.723496 -19.680776 0 303800 -19.680789 -19.680789 -1.812051 -2.3724311 -2.3820512 -0.6816706 -19.680789 0 303900 -19.681046 -19.681046 -0.2354493 -0.36877475 -0.64519369 0.30762054 -19.681046 0 304000 -19.681049 -19.681049 -0.053427056 -0.10324321 -0.13343144 0.076393477 -19.681049 0 304100 -19.681049 -19.681049 0.0015654837 -0.0074117715 -0.010142042 0.022250264 -19.681049 0 304200 -19.681049 -19.681049 -0.00074516531 -0.00041458585 0.00053728186 -0.0023581919 -19.681049 0 304300 -19.681049 -19.681049 -0.0042176063 -0.0026589359 -0.014889043 0.0048951597 -19.681049 0 304400 -19.681049 -19.681049 -0.0023854411 0.002785376 -0.003772656 -0.0061690434 -19.681049 0 304500 -19.681049 -19.681049 -0.00092691512 -0.00094101027 -0.00095739177 -0.00088234331 -19.681049 0 304600 -19.681049 -19.681049 0.0010272586 0.0020254119 0.0001156769 0.00094068703 -19.681049 0 304700 -19.681049 -19.681049 -5.5541341e-05 -7.1854343e-05 -5.3673858e-05 -4.1095824e-05 -19.681049 0 304800 -19.681049 -19.681049 5.8302558e-06 2.5635853e-06 6.5489923e-06 8.3781899e-06 -19.681049 0 304805 -19.681049 -19.681049 -5.2560929e-07 -1.6811291e-06 8.4897411e-07 -7.4467291e-07 -19.681049 0 Loop time of 31.805 on 1 procs for 1007 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6807755028 -19.6810486932 -19.6810486932 Force two-norm initial, final = 0.0871151 1.17102e-08 Force max component initial, final = 0.0828397 7.05886e-09 Final line search alpha, max atom move = 1 7.05886e-09 Iterations, force evaluations = 1007 2011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.9 | 30.9 | 30.9 | 0.0 | 97.15 Neigh | 0.16186 | 0.16186 | 0.16186 | 0.0 | 0.51 Comm | 0.26393 | 0.26393 | 0.26393 | 0.0 | 0.83 Output | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.00 Modify | 0.0027452 | 0.0027452 | 0.0027452 | 0.0 | 0.01 Other | | 0.4764 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134643 ave 134643 max 134643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134643 Ave neighs/atom = 1160.72 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 : 304805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304805 -19.687799 -19.687799 -8.2033036 4.3084923 -5.0328402 -23.885563 -19.687799 0 304900 -19.688188 -19.688188 0.12170245 -0.16399365 0.55339186 -0.024290872 -19.688188 0 305000 -19.688201 -19.688201 -0.0097201257 0.012731593 -0.045357047 0.0034650767 -19.688201 0 305100 -19.688201 -19.688201 0.053213108 0.088179008 -0.011125292 0.082585608 -19.688201 0 305200 -19.688201 -19.688201 -0.053011788 -0.088648997 -0.02050973 -0.049876637 -19.688201 0 305300 -19.688201 -19.688201 0.0017373941 0.00039969906 -0.00056950902 0.0053819924 -19.688201 0 305372 -19.688201 -19.688201 -3.0756294e-06 -6.3423555e-06 1.1153452e-05 -1.4037984e-05 -19.688201 0 Loop time of 16.9172 on 1 procs for 567 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6877991892 -19.6882014562 -19.6882014562 Force two-norm initial, final = 0.105761 1.53003e-07 Force max component initial, final = 0.100298 5.89489e-08 Final line search alpha, max atom move = 0.5 2.94744e-08 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.322 | 16.322 | 16.322 | 0.0 | 96.48 Neigh | 0.17739 | 0.17739 | 0.17739 | 0.0 | 1.05 Comm | 0.13435 | 0.13435 | 0.13435 | 0.0 | 0.79 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.001755 | 0.001755 | 0.001755 | 0.0 | 0.01 Other | | 0.2813 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134664 ave 134664 max 134664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134664 Ave neighs/atom = 1160.9 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 : 305372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305372 -19.695813 -19.695813 -9.1754701 5.1202219 -6.0218438 -26.624789 -19.695813 0 305400 -19.696271 -19.696271 -0.5766488 -1.8172791 -1.4004768 1.4878095 -19.696271 0 305500 -19.696319 -19.696319 0.059881884 0.098377043 0.090847681 -0.0095790726 -19.696319 0 305600 -19.69632 -19.69632 0.00019845628 0.024632299 0.025326326 -0.049363256 -19.69632 0 305700 -19.69632 -19.69632 -0.022852368 -0.050222078 -0.059316182 0.040981157 -19.69632 0 305800 -19.69632 -19.69632 -0.03463964 -0.024308595 -0.014659636 -0.064950688 -19.69632 0 305900 -19.69632 -19.69632 0.022156942 0.029200249 0.023113708 0.014156868 -19.69632 0 306000 -19.69632 -19.69632 0.00029295375 -0.00053077499 -0.00026729939 0.0016769356 -19.69632 0 306100 -19.69632 -19.69632 -0.00046171476 -0.00052185651 -0.00031087401 -0.00055241376 -19.69632 0 306200 -19.69632 -19.69632 -0.00046676218 -0.00099998454 -0.00012187978 -0.00027842223 -19.69632 0 306222 -19.69632 -19.69632 -2.2984838e-06 -1.1809947e-06 5.0056847e-07 -6.2150253e-06 -19.69632 0 Loop time of 29.1247 on 1 procs for 850 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6958131448 -19.6963199161 -19.6963199161 Force two-norm initial, final = 0.118467 3.4447e-08 Force max component initial, final = 0.11177 2.60916e-08 Final line search alpha, max atom move = 0.5 1.30458e-08 Iterations, force evaluations = 850 1697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.055 | 28.055 | 28.055 | 0.0 | 96.33 Neigh | 0.18319 | 0.18319 | 0.18319 | 0.0 | 0.63 Comm | 0.32279 | 0.32279 | 0.32279 | 0.0 | 1.11 Output | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.00 Modify | 0.003005 | 0.003005 | 0.003005 | 0.0 | 0.01 Other | | 0.5602 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134810 ave 134810 max 134810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134810 Ave neighs/atom = 1162.16 Neighbor list builds = 45 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 : 306222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306222 -19.704192 -19.704192 -9.367522 5.9601736 -6.8757386 -27.187001 -19.704192 0 306300 -19.704716 -19.704716 -0.14118798 -0.13500174 -0.24297621 -0.045585975 -19.704716 0 306400 -19.704728 -19.704728 -0.11548489 -0.12354065 -0.011229522 -0.21168451 -19.704728 0 306500 -19.704728 -19.704728 0.1939193 0.23731936 0.14166653 0.202772 -19.704728 0 306600 -19.704729 -19.704729 -0.02261278 -0.15922345 0.17627801 -0.084892897 -19.704729 0 306700 -19.704729 -19.704729 -0.0014499905 -0.00044877552 0.0035273424 -0.0074285382 -19.704729 0 306800 -19.704729 -19.704729 0.0012144313 0.00189644 0.00046183306 0.0012850207 -19.704729 0 306900 -19.704729 -19.704729 -1.3408695e-05 0.00019964994 -0.0002692669 2.9390876e-05 -19.704729 0 307000 -19.704729 -19.704729 -9.4002046e-06 6.8748644e-06 -7.837082e-05 4.3295342e-05 -19.704729 0 307100 -19.704729 -19.704729 -1.2669778e-06 -4.4409132e-07 -9.1683628e-07 -2.4400057e-06 -19.704729 0 307200 -19.704729 -19.704729 1.4644869e-09 1.7769619e-09 1.8292186e-09 7.8728027e-10 -19.704729 0 307249 -19.704729 -19.704729 -7.366882e-11 -1.6901564e-10 -6.5579916e-12 -4.5432828e-11 -19.704729 0 Loop time of 33.562 on 1 procs for 1027 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7041918038 -19.7047290621 -19.7047290621 Force two-norm initial, final = 0.122242 1.07433e-12 Force max component initial, final = 0.114095 7.08985e-13 Final line search alpha, max atom move = 1 7.08985e-13 Iterations, force evaluations = 1027 2053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.318 | 32.318 | 32.318 | 0.0 | 96.29 Neigh | 0.1767 | 0.1767 | 0.1767 | 0.0 | 0.53 Comm | 0.4172 | 0.4172 | 0.4172 | 0.0 | 1.24 Output | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.00 Modify | 0.003459 | 0.003459 | 0.003459 | 0.0 | 0.01 Other | | 0.6462 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134787 ave 134787 max 134787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134787 Ave neighs/atom = 1161.96 Neighbor list builds = 49 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307249 -19.711894 -19.711894 -8.4380375 6.6535928 -7.4525174 -24.515188 -19.711894 0 307300 -19.712324 -19.712324 0.40359521 -0.29831468 1.2265653 0.28253497 -19.712324 0 307400 -19.712341 -19.712341 -0.091452232 -0.033505268 -0.1310702 -0.10978123 -19.712341 0 307500 -19.712341 -19.712341 0.049156426 0.028344035 0.11785552 0.0012697232 -19.712341 0 307600 -19.712341 -19.712341 -0.0033205325 -0.012180919 0.010206871 -0.0079875495 -19.712341 0 307700 -19.712341 -19.712341 -0.0093152976 -0.024171274 0.014568781 -0.0183434 -19.712341 0 307800 -19.712341 -19.712341 0.0043495841 0.014508525 -0.00093315077 -0.00052662193 -19.712341 0 307900 -19.712341 -19.712341 0.0040156246 -0.0012098542 0.0071470106 0.0061097175 -19.712341 0 307974 -19.712341 -19.712341 0.0023179903 0.0030098269 0.001862478 0.002081666 -19.712341 0 Loop time of 23.434 on 1 procs for 725 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7118939124 -19.7123410294 -19.7123410294 Force two-norm initial, final = 0.112805 1.72482e-05 Force max component initial, final = 0.102851 1.26218e-05 Final line search alpha, max atom move = 1 1.26218e-05 Iterations, force evaluations = 725 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.522 | 22.522 | 22.522 | 0.0 | 96.11 Neigh | 0.1678 | 0.1678 | 0.1678 | 0.0 | 0.72 Comm | 0.26326 | 0.26326 | 0.26326 | 0.0 | 1.12 Output | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.00 Modify | 0.0071485 | 0.0071485 | 0.0071485 | 0.0 | 0.03 Other | | 0.4733 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134835 ave 134835 max 134835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134835 Ave neighs/atom = 1162.37 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 : 307974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307974 -19.717422 -19.717422 -5.8782555 7.2047102 -7.5355644 -17.303912 -19.717422 0 308000 -19.717621 -19.717621 -4.2100932 -1.0698552 -4.4145605 -7.1458639 -19.717621 0 308100 -19.717661 -19.717661 -0.36740446 -0.091009201 -0.0056929068 -1.0055113 -19.717661 0 308200 -19.717667 -19.717667 -0.004638354 0.028851181 0.018378638 -0.061144881 -19.717667 0 308300 -19.717668 -19.717668 -0.007792105 -0.039831785 -0.012553682 0.029009152 -19.717668 0 308400 -19.717668 -19.717668 0.00042425869 0.019714933 0.0078665461 -0.026308703 -19.717668 0 308500 -19.717668 -19.717668 -0.0020634891 -0.0082783859 -0.00033770545 0.0024256241 -19.717668 0 308600 -19.717668 -19.717668 0.0022956628 0.0061999918 0.00057449241 0.00011250426 -19.717668 0 308700 -19.717668 -19.717668 -0.0002286598 -0.00042362158 -0.0001866801 -7.5677713e-05 -19.717668 0 308800 -19.717668 -19.717668 -0.00010919025 -0.00011269214 4.2597677e-05 -0.00025747627 -19.717668 0 308900 -19.717668 -19.717668 -2.7656598e-05 -8.7875161e-05 -3.1131466e-05 3.6036832e-05 -19.717668 0 309000 -19.717668 -19.717668 -1.2719139e-05 -8.5219777e-06 2.4659297e-05 -5.4294735e-05 -19.717668 0 309031 -19.717668 -19.717668 -3.3398073e-09 5.3279662e-07 -9.3652574e-07 3.937097e-07 -19.717668 0 Loop time of 34.6911 on 1 procs for 1057 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7174218716 -19.7176678817 -19.7176678817 Force two-norm initial, final = 0.0859909 3.85786e-08 Force max component initial, final = 0.0725778 9.47244e-09 Final line search alpha, max atom move = 0.5 4.73622e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.579 | 33.579 | 33.579 | 0.0 | 96.79 Neigh | 0.17299 | 0.17299 | 0.17299 | 0.0 | 0.50 Comm | 0.31712 | 0.31712 | 0.31712 | 0.0 | 0.91 Output | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.00 Modify | 0.0031879 | 0.0031879 | 0.0031879 | 0.0 | 0.01 Other | | 0.618 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134857 ave 134857 max 134857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134857 Ave neighs/atom = 1162.56 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 309031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309031 -19.719062 -19.719062 -1.5344237 7.3545099 -6.9605856 -4.9971954 -19.719062 0 309100 -19.719132 -19.719132 0.052340624 0.13564114 0.094004189 -0.072623461 -19.719132 0 309200 -19.719134 -19.719134 0.027638709 0.16833613 0.0089406066 -0.094360611 -19.719134 0 309300 -19.719135 -19.719135 -0.025469588 0.038145026 0.067533484 -0.18208727 -19.719135 0 309400 -19.719136 -19.719136 -0.012296903 0.015590495 -0.043105358 -0.0093758464 -19.719136 0 309500 -19.719137 -19.719137 -0.010979772 -0.015784354 -0.016256092 -0.00089886972 -19.719137 0 309600 -19.719137 -19.719137 -0.00085082114 0.00030643932 -0.00017482001 -0.0026840827 -19.719137 0 309700 -19.719137 -19.719137 -0.00039416936 -0.0003196189 -0.00022320466 -0.00063968453 -19.719137 0 309800 -19.719137 -19.719137 3.863693e-06 1.7218456e-05 5.0542457e-06 -1.0681623e-05 -19.719137 0 309900 -19.719137 -19.719137 -1.5826079e-06 -2.2502705e-06 -2.7669868e-06 2.6943352e-07 -19.719137 0 309938 -19.719137 -19.719137 2.8525416e-07 9.7689234e-07 5.0196623e-07 -6.2309609e-07 -19.719137 0 Loop time of 31.587 on 1 procs for 907 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7190619538 -19.7191366129 -19.7191366129 Force two-norm initial, final = 0.0480228 5.31797e-09 Force max component initial, final = 0.0308415 4.09577e-09 Final line search alpha, max atom move = 1 4.09577e-09 Iterations, force evaluations = 907 1813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.573 | 30.573 | 30.573 | 0.0 | 96.79 Neigh | 0.075526 | 0.075526 | 0.075526 | 0.0 | 0.24 Comm | 0.31842 | 0.31842 | 0.31842 | 0.0 | 1.01 Output | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.00 Modify | 0.0031905 | 0.0031905 | 0.0031905 | 0.0 | 0.01 Other | | 0.6166 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134807 ave 134807 max 134807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134807 Ave neighs/atom = 1162.13 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 : 309938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309938 -19.715584 -19.715584 4.2757072 6.9736007 -5.6672723 11.520793 -19.715584 0 310000 -19.715728 -19.715728 -0.23153018 0.39876206 -1.2754725 0.18211985 -19.715728 0 310100 -19.715741 -19.715741 0.049805226 0.053495628 0.045473903 0.050446146 -19.715741 0 310200 -19.715742 -19.715742 -0.025285529 0.027060449 -0.0022971371 -0.1006199 -19.715742 0 310300 -19.715742 -19.715742 0.013622921 0.0072572104 0.0099843698 0.023627183 -19.715742 0 310400 -19.715742 -19.715742 0.00049688708 -0.0023683911 0.0010917803 0.0027672721 -19.715742 0 310500 -19.715742 -19.715742 -0.0032399557 -0.0061579608 0.0026718503 -0.0062337565 -19.715742 0 310600 -19.715742 -19.715742 0.0026368529 0.00042250365 0.0038312336 0.0036568215 -19.715742 0 310644 -19.715742 -19.715742 -6.0974754e-07 -5.8751937e-07 -1.0689388e-06 -1.7278441e-07 -19.715742 0 Loop time of 23.1248 on 1 procs for 706 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7155841396 -19.7157423793 -19.7157423793 Force two-norm initial, final = 0.0625394 3.54767e-07 Force max component initial, final = 0.0483107 6.51377e-08 Final line search alpha, max atom move = 0.5 3.25689e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.277 | 22.277 | 22.277 | 0.0 | 96.34 Neigh | 0.10626 | 0.10626 | 0.10626 | 0.0 | 0.46 Comm | 0.28763 | 0.28763 | 0.28763 | 0.0 | 1.24 Output | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.00 Modify | 0.0027282 | 0.0027282 | 0.0027282 | 0.0 | 0.01 Other | | 0.45 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134834 ave 134834 max 134834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134834 Ave neighs/atom = 1162.36 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 : 310644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310644 -19.707041 -19.707041 10.23672 5.7519184 -3.9476575 28.9059 -19.707041 0 310700 -19.707603 -19.707603 0.15565712 0.04559691 0.24021542 0.18115903 -19.707603 0 310800 -19.707618 -19.707618 0.031114281 0.28516976 -0.053110813 -0.13871611 -19.707618 0 310900 -19.70762 -19.70762 0.34743716 0.56992343 0.029622427 0.44276563 -19.70762 0 311000 -19.707622 -19.707622 -0.015823487 0.23340164 -0.2489625 -0.031909597 -19.707622 0 311100 -19.707624 -19.707624 -0.0061437887 -0.012763953 0.0040760419 -0.0097434548 -19.707624 0 311200 -19.707624 -19.707624 0.00017174641 0.001265865 -0.0010522243 0.00030159854 -19.707624 0 311252 -19.707624 -19.707624 0.00016424302 0.00029776523 0.00014725188 4.7711946e-05 -19.707624 0 Loop time of 18.5379 on 1 procs for 608 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7070409336 -19.7076240645 -19.7076240645 Force two-norm initial, final = 0.127128 1.58233e-06 Force max component initial, final = 0.121227 1.24913e-06 Final line search alpha, max atom move = 1 1.24913e-06 Iterations, force evaluations = 608 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.899 | 17.899 | 17.899 | 0.0 | 96.55 Neigh | 0.084492 | 0.084492 | 0.084492 | 0.0 | 0.46 Comm | 0.20629 | 0.20629 | 0.20629 | 0.0 | 1.11 Output | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.00 Modify | 0.0025752 | 0.0025752 | 0.0025752 | 0.0 | 0.01 Other | | 0.3447 | | | 1.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134826 ave 134826 max 134826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134826 Ave neighs/atom = 1162.29 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 : 311252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311252 -19.694855 -19.694855 15.03808 3.9881203 -2.2118536 43.337974 -19.694855 0 311300 -19.695935 -19.695935 -7.5099305 -8.8179669 -11.016362 -2.6954622 -19.695935 0 311400 -19.696001 -19.696001 0.10786431 0.33276885 -0.28804884 0.27887294 -19.696001 0 311500 -19.696004 -19.696004 0.059021942 -0.14928185 0.43538093 -0.10903325 -19.696004 0 311600 -19.696006 -19.696006 -0.094592609 -0.13163509 0.057218667 -0.2093614 -19.696006 0 311700 -19.69601 -19.69601 -0.05743773 0.010126849 -0.0266513 -0.15578874 -19.69601 0 311800 -19.69601 -19.69601 -0.17752598 -0.13157423 -0.18851711 -0.21248659 -19.69601 0 311900 -19.69601 -19.69601 -0.023638982 0.047210946 -0.04390584 -0.074222053 -19.69601 0 312000 -19.696011 -19.696011 0.032437072 -0.016650797 0.12577637 -0.011814357 -19.696011 0 312100 -19.696011 -19.696011 0.0051918767 -0.0046340956 -0.023822118 0.044031843 -19.696011 0 312200 -19.696011 -19.696011 -0.0035063802 0.0067874039 -0.0095491748 -0.0077573696 -19.696011 0 312300 -19.696011 -19.696011 0.0012277259 0.00034138041 -0.001025972 0.0043677692 -19.696011 0 312400 -19.696011 -19.696011 -0.0004412099 0.00061940732 -0.0009427035 -0.0010003335 -19.696011 0 312500 -19.696011 -19.696011 -0.00019252725 -0.00059290306 -9.874512e-05 0.00011406644 -19.696011 0 312600 -19.696011 -19.696011 -3.8680422e-05 0.00011110359 2.7652991e-05 -0.00025479785 -19.696011 0 312660 -19.696011 -19.696011 5.4521866e-08 5.5532994e-07 -3.3817128e-07 -5.3593066e-08 -19.696011 0 Loop time of 45.9358 on 1 procs for 1408 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 = -19.6948553838 -19.6960111408 -19.6960111408 Force two-norm initial, final = 0.186174 1.60598e-07 Force max component initial, final = 0.181804 3.28953e-08 Final line search alpha, max atom move = 0.5 1.64477e-08 Iterations, force evaluations = 1408 2815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.212 | 44.212 | 44.212 | 0.0 | 96.25 Neigh | 0.19406 | 0.19406 | 0.19406 | 0.0 | 0.42 Comm | 0.4645 | 0.4645 | 0.4645 | 0.0 | 1.01 Output | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.00 Modify | 0.037739 | 0.037739 | 0.037739 | 0.0 | 0.08 Other | | 1.027 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134760 ave 134760 max 134760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134760 Ave neighs/atom = 1161.72 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 312660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312660 -19.681 -19.681 17.793827 1.920454 -0.76643969 52.227467 -19.681 0 312700 -19.682474 -19.682474 -2.9514078 -0.56957813 1.0772427 -9.361888 -19.682474 0 312800 -19.682579 -19.682579 0.088481644 0.038206826 0.10052658 0.12671152 -19.682579 0 312900 -19.68258 -19.68258 0.31023297 0.28475678 0.46165655 0.1842856 -19.68258 0 313000 -19.682581 -19.682581 -0.001479193 -0.0064091941 0.093729712 -0.091758097 -19.682581 0 313100 -19.682581 -19.682581 -9.2802469e-05 -0.0010028198 0.0017173381 -0.00099292577 -19.682581 0 313200 -19.682581 -19.682581 3.1898029e-06 2.1466024e-05 6.0927844e-06 -1.79894e-05 -19.682581 0 313300 -19.682581 -19.682581 5.3773406e-08 2.5445027e-07 9.0232291e-08 -1.8336234e-07 -19.682581 0 313372 -19.682581 -19.682581 -2.7312763e-08 -2.695824e-08 -2.7417257e-08 -2.7562792e-08 -19.682581 0 Loop time of 22.3439 on 1 procs for 712 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 = -19.6810003862 -19.6825805775 -19.6825805775 Force two-norm initial, final = 0.223256 3.37546e-10 Force max component initial, final = 0.219187 1.15665e-10 Final line search alpha, max atom move = 0.5 5.78326e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.34 | 21.34 | 21.34 | 0.0 | 95.51 Neigh | 0.25269 | 0.25269 | 0.25269 | 0.0 | 1.13 Comm | 0.25103 | 0.25103 | 0.25103 | 0.0 | 1.12 Output | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.00 Modify | 0.0028088 | 0.0028088 | 0.0028088 | 0.0 | 0.01 Other | | 0.4969 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134741 ave 134741 max 134741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134741 Ave neighs/atom = 1161.56 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 : 313372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313372 -19.667095 -19.667095 18.54488 0.13166574 0.18839422 55.31458 -19.667095 0 313400 -19.668635 -19.668635 -1.2590431 -0.053075425 0.52835397 -4.2524078 -19.668635 0 313500 -19.668796 -19.668796 0.50040955 0.26158381 1.2607267 -0.021081816 -19.668796 0 313600 -19.668811 -19.668811 -0.028323039 -0.21773634 0.092862081 0.039905144 -19.668811 0 313700 -19.668812 -19.668812 -0.087703446 -0.19560573 0.0082988976 -0.075803502 -19.668812 0 313800 -19.668813 -19.668813 0.082106064 0.1661535 0.064686839 0.015477854 -19.668813 0 313900 -19.668813 -19.668813 0.051578381 0.053741745 0.095052911 0.0059404858 -19.668813 0 314000 -19.668813 -19.668813 -0.010891916 0.012645494 -0.05949941 0.014178169 -19.668813 0 314100 -19.668813 -19.668813 0.013014035 -0.0089706119 0.012195664 0.035817054 -19.668813 0 314200 -19.668813 -19.668813 -0.0091870378 -0.011381979 -0.0070683658 -0.0091107685 -19.668813 0 314257 -19.668813 -19.668813 -8.0040452e-05 -0.00010263648 -0.00029905888 0.000161574 -19.668813 0 Loop time of 27.3365 on 1 procs for 885 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6670951452 -19.6688133742 -19.6688133742 Force two-norm initial, final = 0.236269 1.71562e-06 Force max component initial, final = 0.232259 1.25633e-06 Final line search alpha, max atom move = 1 1.25633e-06 Iterations, force evaluations = 885 1769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.105 | 26.105 | 26.105 | 0.0 | 95.50 Neigh | 0.37701 | 0.37701 | 0.37701 | 0.0 | 1.38 Comm | 0.30423 | 0.30423 | 0.30423 | 0.0 | 1.11 Output | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.00 Modify | 0.0037515 | 0.0037515 | 0.0037515 | 0.0 | 0.01 Other | | 0.5453 | | | 1.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134613 ave 134613 max 134613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134613 Ave neighs/atom = 1160.46 Neighbor list builds = 78 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 314257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314257 -19.654111 -19.654111 17.817952 -1.2422177 0.71506181 53.981011 -19.654111 0 314300 -19.655632 -19.655632 -4.8145098 -6.5948593 -0.84280124 -7.0058689 -19.655632 0 314400 -19.655713 -19.655713 0.21927406 -0.059647528 0.94613456 -0.22866486 -19.655713 0 314500 -19.655717 -19.655717 0.017450218 0.096614386 -0.091755046 0.047491313 -19.655717 0 314600 -19.655719 -19.655719 0.15210195 0.32472332 0.14239772 -0.010815185 -19.655719 0 314700 -19.655721 -19.655721 -0.00024376469 0.00023680903 0.00017630971 -0.0011444128 -19.655721 0 314800 -19.655721 -19.655721 0.00085126619 0.0022987916 0.0022574387 -0.0020024317 -19.655721 0 314900 -19.655721 -19.655721 0.00022659372 0.00017478507 0.00020505083 0.00029994524 -19.655721 0 314973 -19.655721 -19.655721 3.4965947e-08 1.2620789e-06 -1.0716011e-06 -8.5579984e-08 -19.655721 0 Loop time of 21.3123 on 1 procs for 716 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6541106334 -19.65572074 -19.65572074 Force two-norm initial, final = 0.230665 1.32414e-08 Force max component initial, final = 0.226783 5.30561e-09 Final line search alpha, max atom move = 0.5 2.6528e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.431 | 20.431 | 20.431 | 0.0 | 95.87 Neigh | 0.21577 | 0.21577 | 0.21577 | 0.0 | 1.01 Comm | 0.25653 | 0.25653 | 0.25653 | 0.0 | 1.20 Output | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.00 Modify | 0.0078819 | 0.0078819 | 0.0078819 | 0.0 | 0.04 Other | | 0.4003 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134571 ave 134571 max 134571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134571 Ave neighs/atom = 1160.09 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 : 314973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314973 -19.642511 -19.642511 16.213853 -2.1133583 0.92456089 49.830356 -19.642511 0 315000 -19.643727 -19.643727 -8.7167349 -12.706761 -4.9355149 -8.5079287 -19.643727 0 315100 -19.643874 -19.643874 0.062964113 0.25451467 0.024910552 -0.09053288 -19.643874 0 315200 -19.643875 -19.643875 -0.10840799 -0.24085211 -0.13468475 0.050312891 -19.643875 0 315300 -19.643875 -19.643875 0.089304902 0.03980904 0.12999609 0.098109581 -19.643875 0 315400 -19.643876 -19.643876 0.00095442382 0.0034525918 0.0017433709 -0.0023326912 -19.643876 0 315500 -19.643876 -19.643876 0.00043617724 0.0076333273 -0.0014948829 -0.0048299127 -19.643876 0 315600 -19.643876 -19.643876 -0.00039669173 -2.8425098e-05 -0.00049502636 -0.00066662374 -19.643876 0 315700 -19.643876 -19.643876 -2.4797762e-05 -2.6840946e-06 -7.8210377e-05 6.5011867e-06 -19.643876 0 315800 -19.643876 -19.643876 -2.4933492e-06 -7.5633201e-06 1.6800581e-06 -1.5967857e-06 -19.643876 0 315900 -19.643876 -19.643876 -8.4263474e-08 8.932952e-08 -2.0224767e-07 -1.3987227e-07 -19.643876 0 315977 -19.643876 -19.643876 4.9863098e-09 -2.7433761e-09 1.1189057e-08 6.5132483e-09 -19.643876 0 Loop time of 26.1159 on 1 procs for 1004 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6425111309 -19.6438757486 -19.6438757486 Force two-norm initial, final = 0.213099 5.59234e-11 Force max component initial, final = 0.209458 4.70536e-11 Final line search alpha, max atom move = 1 4.70536e-11 Iterations, force evaluations = 1004 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.026 | 25.026 | 25.026 | 0.0 | 95.83 Neigh | 0.16239 | 0.16239 | 0.16239 | 0.0 | 0.62 Comm | 0.29837 | 0.29837 | 0.29837 | 0.0 | 1.14 Output | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.00 Modify | 0.0038881 | 0.0038881 | 0.0038881 | 0.0 | 0.01 Other | | 0.6242 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134423 ave 134423 max 134423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134423 Ave neighs/atom = 1158.82 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 : 315977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315977 -19.632474 -19.632474 14.165242 -2.5649357 0.96293318 44.097728 -19.632474 0 316000 -19.633413 -19.633413 -0.78538181 -0.79979529 -0.70218758 -0.85416256 -19.633413 0 316100 -19.633544 -19.633544 0.00076182896 0.3991932 -0.71653805 0.31963034 -19.633544 0 316200 -19.633546 -19.633546 0.0058418733 0.030052379 0.015301886 -0.027828645 -19.633546 0 316300 -19.633546 -19.633546 -0.0068343619 -0.027441048 -0.064754933 0.071692895 -19.633546 0 316400 -19.633546 -19.633546 -0.025897858 -0.042005464 0.0051991955 -0.040887305 -19.633546 0 316500 -19.633546 -19.633546 -0.0058754962 -0.015450705 0.0027987352 -0.0049745189 -19.633546 0 316600 -19.633546 -19.633546 -0.016640614 -0.013869291 -0.032070659 -0.0039818907 -19.633546 0 316700 -19.633546 -19.633546 -0.0056521956 0.0046010488 -0.012144844 -0.0094127919 -19.633546 0 316735 -19.633546 -19.633546 0.0005180614 -7.7375263e-05 0.00054857783 0.0010829816 -19.633546 0 Loop time of 17.9139 on 1 procs for 758 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6324742388 -19.6335462607 -19.6335462607 Force two-norm initial, final = 0.188766 7.79204e-06 Force max component initial, final = 0.185456 4.55449e-06 Final line search alpha, max atom move = 1 4.55449e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.198 | 17.198 | 17.198 | 0.0 | 96.00 Neigh | 0.16878 | 0.16878 | 0.16878 | 0.0 | 0.94 Comm | 0.20043 | 0.20043 | 0.20043 | 0.0 | 1.12 Output | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.00 Modify | 0.0027995 | 0.0027995 | 0.0027995 | 0.0 | 0.02 Other | | 0.3431 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134346 ave 134346 max 134346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134346 Ave neighs/atom = 1158.16 Neighbor list builds = 57 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316735 -19.624034 -19.624034 11.943903 -2.6515163 0.8897677 37.593457 -19.624034 0 316800 -19.624797 -19.624797 -0.43308233 -0.03222023 -0.46251352 -0.80451323 -19.624797 0 316900 -19.62482 -19.62482 0.0089129882 0.016144819 0.015007431 -0.0044132857 -19.62482 0 317000 -19.624821 -19.624821 -0.15903214 -0.077142362 -0.19055625 -0.20939782 -19.624821 0 317100 -19.624821 -19.624821 0.02568495 0.028112054 0.020243838 0.028698958 -19.624821 0 317200 -19.624821 -19.624821 -0.012114341 -0.015683262 -0.0063938146 -0.014265946 -19.624821 0 317300 -19.624821 -19.624821 2.6957999e-05 0.00010702898 8.0689715e-05 -0.00010684469 -19.624821 0 317318 -19.624821 -19.624821 -2.1618024e-05 -5.5501487e-05 -3.0678554e-05 2.132597e-05 -19.624821 0 Loop time of 15.4893 on 1 procs for 583 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6240335417 -19.6248208515 -19.6248208515 Force two-norm initial, final = 0.161084 5.61409e-07 Force max component initial, final = 0.158175 2.3363e-07 Final line search alpha, max atom move = 1 2.3363e-07 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.922 | 14.922 | 14.922 | 0.0 | 96.34 Neigh | 0.12558 | 0.12558 | 0.12558 | 0.0 | 0.81 Comm | 0.14108 | 0.14108 | 0.14108 | 0.0 | 0.91 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0022314 | 0.0022314 | 0.0022314 | 0.0 | 0.01 Other | | 0.2981 | | | 1.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134302 ave 134302 max 134302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134302 Ave neighs/atom = 1157.78 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 : 317318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317318 -19.617154 -19.617154 9.7377953 -2.4668348 0.77294061 30.90728 -19.617154 0 317400 -19.617687 -19.617687 -0.17042769 -0.098383942 -0.24121394 -0.1716852 -19.617687 0 317500 -19.617692 -19.617692 0.05242594 0.19832552 -0.05094429 0.009896585 -19.617692 0 317600 -19.617692 -19.617692 0.043220701 -0.033312366 0.12271735 0.040257124 -19.617692 0 317700 -19.617693 -19.617693 -0.024145769 0.024274989 -0.044549581 -0.052162714 -19.617693 0 317800 -19.617693 -19.617693 -0.011624813 -0.0057429564 -0.0057342674 -0.023397214 -19.617693 0 317900 -19.617693 -19.617693 -0.0065800041 -0.0077928515 -0.0025774928 -0.0093696681 -19.617693 0 318000 -19.617693 -19.617693 -0.0031457836 -0.0022546209 -0.0037104937 -0.0034722364 -19.617693 0 318100 -19.617693 -19.617693 4.1584138e-07 0.00097201128 0.00036583023 -0.001336594 -19.617693 0 318200 -19.617693 -19.617693 -0.00033227518 -0.00017459322 -4.5783338e-05 -0.00077644899 -19.617693 0 318300 -19.617693 -19.617693 2.6903939e-05 1.6157049e-05 5.1741955e-05 1.2812813e-05 -19.617693 0 318375 -19.617693 -19.617693 -7.9665928e-09 1.4313162e-09 -1.5967909e-09 -2.3734304e-08 -19.617693 0 Loop time of 28.278 on 1 procs for 1057 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6171535618 -19.6176933634 -19.6176933634 Force two-norm initial, final = 0.132551 1.55954e-08 Force max component initial, final = 0.130096 3.5476e-09 Final line search alpha, max atom move = 0.5 1.7738e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.321 | 27.321 | 27.321 | 0.0 | 96.62 Neigh | 0.12282 | 0.12282 | 0.12282 | 0.0 | 0.43 Comm | 0.2789 | 0.2789 | 0.2789 | 0.0 | 0.99 Output | 0.0079286 | 0.0079286 | 0.0079286 | 0.0 | 0.03 Modify | 0.0065289 | 0.0065289 | 0.0065289 | 0.0 | 0.02 Other | | 0.5407 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134302 ave 134302 max 134302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134302 Ave neighs/atom = 1157.78 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 : 318375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318375 -19.61178 -19.61178 7.5990534 -2.0871627 0.61886746 24.265455 -19.61178 0 318400 -19.612083 -19.612083 0.29412466 -1.8407035 2.0583875 0.66469005 -19.612083 0 318500 -19.612114 -19.612114 0.25882563 0.69468338 -0.071256569 0.15305008 -19.612114 0 318600 -19.612117 -19.612117 -0.23323596 -0.20855586 -0.25127889 -0.23987312 -19.612117 0 318700 -19.612118 -19.612118 0.083382457 -0.11166062 0.24145096 0.12035703 -19.612118 0 318800 -19.612119 -19.612119 -0.0036202488 -0.0084708225 -0.0074475095 0.0050575855 -19.612119 0 318900 -19.612119 -19.612119 -0.042203695 -0.050473768 -0.09603726 0.019899944 -19.612119 0 319000 -19.612119 -19.612119 -0.002098123 -0.0015733342 -0.0011860806 -0.0035349541 -19.612119 0 319100 -19.612119 -19.612119 0.0010826844 0.00036642965 0.00070137552 0.0021802481 -19.612119 0 319200 -19.612119 -19.612119 1.1321699e-05 0.00023894772 -4.1894728e-05 -0.0001630879 -19.612119 0 319300 -19.612119 -19.612119 -7.0237784e-05 -0.00020434887 -1.3834157e-05 7.46968e-06 -19.612119 0 319400 -19.612119 -19.612119 -9.207417e-07 1.2477724e-06 -5.8318801e-06 1.8218826e-06 -19.612119 0 319432 -19.612119 -19.612119 8.945068e-10 -8.7635271e-09 -1.8733918e-10 1.1634387e-08 -19.612119 0 Loop time of 25.3625 on 1 procs for 1057 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 = -19.6117799705 -19.6121187801 -19.6121187801 Force two-norm initial, final = 0.104138 9.12533e-09 Force max component initial, final = 0.102173 2.33459e-09 Final line search alpha, max atom move = 0.5 1.16729e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.63 | 24.63 | 24.63 | 0.0 | 97.11 Neigh | 0.059773 | 0.059773 | 0.059773 | 0.0 | 0.24 Comm | 0.22427 | 0.22427 | 0.22427 | 0.0 | 0.88 Output | 0.00091243 | 0.00091243 | 0.00091243 | 0.0 | 0.00 Modify | 0.0034564 | 0.0034564 | 0.0034564 | 0.0 | 0.01 Other | | 0.4441 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134301 ave 134301 max 134301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134301 Ave neighs/atom = 1157.77 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 : 319432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319432 -19.607854 -19.607854 5.5235494 -1.6108301 0.46226821 17.71921 -19.607854 0 319500 -19.608037 -19.608037 0.064305464 1.0233559 -0.77422546 -0.056214046 -19.608037 0 319600 -19.60804 -19.60804 0.063939478 0.1951452 0.22840991 -0.23173667 -19.60804 0 319700 -19.608041 -19.608041 -0.051064634 -0.025559722 -0.079392829 -0.048241352 -19.608041 0 319800 -19.608041 -19.608041 -0.0056616139 0.032803903 0.015893314 -0.065682059 -19.608041 0 319869 -19.608041 -19.608041 0.0012429406 0.00051075932 0.0014759376 0.0017421248 -19.608041 0 Loop time of 10.1085 on 1 procs for 437 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6078543358 -19.6080410535 -19.6080410535 Force two-norm initial, final = 0.0761048 1.52319e-05 Force max component initial, final = 0.0746298 7.3375e-06 Final line search alpha, max atom move = 1 7.3375e-06 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.808 | 9.808 | 9.808 | 0.0 | 97.03 Neigh | 0.043049 | 0.043049 | 0.043049 | 0.0 | 0.43 Comm | 0.083415 | 0.083415 | 0.083415 | 0.0 | 0.83 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.0013528 | 0.0013528 | 0.0013528 | 0.0 | 0.01 Other | | 0.1724 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134302 ave 134302 max 134302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134302 Ave neighs/atom = 1157.78 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 : 319869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319869 -19.605328 -19.605328 3.5393264 -1.055862 0.28147247 11.392369 -19.605328 0 319900 -19.605403 -19.605403 0.047039858 0.13471266 0.067535081 -0.061128171 -19.605403 0 320000 -19.60541 -19.60541 -0.18971333 -0.21222859 -0.16226737 -0.19464401 -19.60541 0 320100 -19.60541 -19.60541 0.040998812 0.023360645 0.041869057 0.057766735 -19.60541 0 320200 -19.60541 -19.60541 0.026495879 0.014522419 0.018724962 0.046240255 -19.60541 0 320300 -19.60541 -19.60541 5.5853368e-05 0.00010347724 -0.00019392785 0.00025801072 -19.60541 0 320400 -19.60541 -19.60541 6.0472341e-05 8.4338809e-05 9.2278162e-06 8.7850398e-05 -19.60541 0 320500 -19.60541 -19.60541 5.4694645e-08 -7.5416549e-08 7.7587941e-07 -5.3637893e-07 -19.60541 0 320600 -19.60541 -19.60541 1.7506416e-08 2.0486864e-09 6.8234294e-08 -1.7763732e-08 -19.60541 0 320700 -19.60541 -19.60541 1.1119694e-09 2.1033117e-09 2.9264259e-09 -1.6938293e-09 -19.60541 0 320730 -19.60541 -19.60541 3.653422e-10 1.1673568e-10 9.2293772e-10 5.6353204e-11 -19.60541 0 Loop time of 21.9579 on 1 procs for 861 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6053280766 -19.6054101304 -19.6054101304 Force two-norm initial, final = 0.0489754 5.76078e-12 Force max component initial, final = 0.0479921 3.88849e-12 Final line search alpha, max atom move = 1 3.88849e-12 Iterations, force evaluations = 861 1721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.406 | 21.406 | 21.406 | 0.0 | 97.49 Neigh | 0.050827 | 0.050827 | 0.050827 | 0.0 | 0.23 Comm | 0.15082 | 0.15082 | 0.15082 | 0.0 | 0.69 Output | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.00 Modify | 0.0023129 | 0.0023129 | 0.0023129 | 0.0 | 0.01 Other | | 0.3471 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134289 ave 134289 max 134289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134289 Ave neighs/atom = 1157.66 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 : 320730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320730 -19.604166 -19.604166 1.6285272 -0.50589925 0.13282545 5.2586553 -19.604166 0 320800 -19.604189 -19.604189 0.14203218 0.18396114 -0.07336192 0.31549733 -19.604189 0 320900 -19.604189 -19.604189 -0.084803465 -0.19099074 -0.031359547 -0.032060109 -19.604189 0 321000 -19.604189 -19.604189 -0.015576556 0.019930704 -0.019623479 -0.047036893 -19.604189 0 321100 -19.604189 -19.604189 0.047063364 0.0290982 0.015023331 0.097068561 -19.604189 0 321200 -19.604189 -19.604189 0.0059725505 0.0081595665 0.015494148 -0.0057360631 -19.604189 0 321300 -19.604189 -19.604189 0.0019877339 0.0016638251 0.0035389909 0.00076038558 -19.604189 0 321400 -19.604189 -19.604189 0.0065683025 -0.00010329189 0.004310407 0.015497792 -19.604189 0 321500 -19.604189 -19.604189 -0.0038696025 0.00057699078 -0.0043060282 -0.0078797701 -19.604189 0 321600 -19.604189 -19.604189 -0.0030993417 -0.00099301352 -0.0035559926 -0.0047490191 -19.604189 0 321700 -19.604189 -19.604189 -0.000870157 -0.00051354786 -0.0010416083 -0.0010553148 -19.604189 0 321800 -19.604189 -19.604189 0.000487714 0.00031531016 0.00023996108 0.00090787075 -19.604189 0 321900 -19.604189 -19.604189 -0.00017118446 -0.00045886574 -7.294542e-05 1.8257768e-05 -19.604189 0 322000 -19.604189 -19.604189 -1.194313e-05 5.583536e-05 6.3420475e-06 -9.8006799e-05 -19.604189 0 322100 -19.604189 -19.604189 6.179054e-06 9.9146795e-06 2.9740285e-06 5.6484539e-06 -19.604189 0 322177 -19.604189 -19.604189 1.8500716e-07 1.0875661e-06 -4.915113e-07 -4.1033359e-08 -19.604189 0 Loop time of 33.9592 on 1 procs for 1447 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6041664964 -19.604189455 -19.604189455 Force two-norm initial, final = 0.0227177 5.05657e-09 Force max component initial, final = 0.0221559 4.58246e-09 Final line search alpha, max atom move = 1 4.58246e-09 Iterations, force evaluations = 1447 2890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.286 | 32.286 | 32.286 | 0.0 | 95.07 Neigh | 0.025513 | 0.025513 | 0.025513 | 0.0 | 0.08 Comm | 0.43722 | 0.43722 | 0.43722 | 0.0 | 1.29 Output | 0.00082254 | 0.00082254 | 0.00082254 | 0.0 | 0.00 Modify | 0.06195 | 0.06195 | 0.06195 | 0.0 | 0.18 Other | | 1.147 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134289 ave 134289 max 134289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134289 Ave neighs/atom = 1157.66 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 : 322177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322177 -19.604355 -19.604355 -0.20174389 0.10695654 -0.033208197 -0.67898001 -19.604355 0 322200 -19.604361 -19.604361 -0.24718398 -0.27928842 -0.30056447 -0.16169907 -19.604361 0 322300 -19.604361 -19.604361 -0.0059843049 0.012435551 -0.033418449 0.003029984 -19.604361 0 322400 -19.604361 -19.604361 0.073314286 0.11679448 0.02887277 0.074275609 -19.604361 0 322500 -19.604361 -19.604361 0.0078708517 0.0027191471 -0.019648828 0.040542236 -19.604361 0 322600 -19.604361 -19.604361 0.0011037892 0.00027007542 0.0026639679 0.0003773242 -19.604361 0 322700 -19.604361 -19.604361 0.00023229019 0.0017689672 -0.00059023404 -0.00048186257 -19.604361 0 322722 -19.604361 -19.604361 -0.00012778816 0.00010475263 -0.00019806115 -0.00029005596 -19.604361 0 Loop time of 12.4562 on 1 procs for 545 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6043545946 -19.6043614788 -19.6043614788 Force two-norm initial, final = 0.00378429 2.69204e-06 Force max component initial, final = 0.00286087 1.22214e-06 Final line search alpha, max atom move = 1 1.22214e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.136 | 12.136 | 12.136 | 0.0 | 97.43 Neigh | 0.004693 | 0.004693 | 0.004693 | 0.0 | 0.04 Comm | 0.10041 | 0.10041 | 0.10041 | 0.0 | 0.81 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0012207 | 0.0012207 | 0.0012207 | 0.0 | 0.01 Other | | 0.2138 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134277 ave 134277 max 134277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134277 Ave neighs/atom = 1157.56 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322722 -19.605896 -19.605896 -2.0405836 0.610839 -0.20474541 -6.5278443 -19.605896 0 322800 -19.605927 -19.605927 -0.25321667 -0.58408357 -0.087959307 -0.08760713 -19.605927 0 322900 -19.605928 -19.605928 -0.019707828 -0.062988215 0.086034903 -0.082170172 -19.605928 0 323000 -19.605928 -19.605928 -0.062278895 -0.17499504 0.075009968 -0.086851611 -19.605928 0 323100 -19.605928 -19.605928 0.011011247 -0.0054032934 0.019626592 0.018810444 -19.605928 0 323200 -19.605928 -19.605928 0.0017541177 -0.00010195335 0.0030817323 0.0022825741 -19.605928 0 323300 -19.605928 -19.605928 0.00013032815 0.00028719484 0.00022516771 -0.0001213781 -19.605928 0 323400 -19.605928 -19.605928 0.00032463926 -2.113372e-05 0.00010825667 0.00088679482 -19.605928 0 323428 -19.605928 -19.605928 -8.0293968e-08 -5.8857825e-06 6.4270987e-06 -7.8219803e-07 -19.605928 0 Loop time of 16.4313 on 1 procs for 706 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6058958713 -19.6059284724 -19.6059284724 Force two-norm initial, final = 0.0281265 2.45679e-07 Force max component initial, final = 0.0275047 7.10083e-08 Final line search alpha, max atom move = 0.5 3.55042e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.993 | 15.993 | 15.993 | 0.0 | 97.34 Neigh | 0.059073 | 0.059073 | 0.059073 | 0.0 | 0.36 Comm | 0.096084 | 0.096084 | 0.096084 | 0.0 | 0.58 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0016954 | 0.0016954 | 0.0016954 | 0.0 | 0.01 Other | | 0.2806 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134272 ave 134272 max 134272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134272 Ave neighs/atom = 1157.52 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 : 323428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323428 -19.608813 -19.608813 -3.7824494 1.1534916 -0.31993204 -12.180908 -19.608813 0 323500 -19.608909 -19.608909 -0.10944225 -0.1193447 -0.21191996 0.002937917 -19.608909 0 323600 -19.608912 -19.608912 -0.13625758 -0.17459075 -0.075123318 -0.15905866 -19.608912 0 323700 -19.608912 -19.608912 -0.014345881 0.0041368945 0.059614847 -0.10678938 -19.608912 0 323800 -19.608912 -19.608912 0.0042132828 0.0034388771 0.0029888978 0.0062120735 -19.608912 0 323900 -19.608912 -19.608912 -0.0044290782 -0.0087215904 -0.0060328165 0.0014671724 -19.608912 0 324000 -19.608912 -19.608912 -0.0063740084 -0.0071675367 -0.00012848637 -0.011826002 -19.608912 0 324100 -19.608912 -19.608912 7.3530741e-05 0.00016815388 0.00012871609 -7.6277757e-05 -19.608912 0 324134 -19.608912 -19.608912 -3.4874582e-08 7.5694485e-08 -1.1275596e-07 -6.7562269e-08 -19.608912 0 Loop time of 16.3909 on 1 procs for 706 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 = -19.6088131232 -19.6089122813 -19.6089122813 Force two-norm initial, final = 0.0523551 1.09289e-07 Force max component initial, final = 0.0513194 2.3863e-08 Final line search alpha, max atom move = 0.5 1.19315e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.943 | 15.943 | 15.943 | 0.0 | 97.27 Neigh | 0.045665 | 0.045665 | 0.045665 | 0.0 | 0.28 Comm | 0.14007 | 0.14007 | 0.14007 | 0.0 | 0.85 Output | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.00 Modify | 0.0017569 | 0.0017569 | 0.0017569 | 0.0 | 0.01 Other | | 0.2598 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134296 ave 134296 max 134296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134296 Ave neighs/atom = 1157.72 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 : 324134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324134 -19.613146 -19.613146 -5.5361821 1.57689 -0.47364554 -17.711791 -19.613146 0 324200 -19.613348 -19.613348 0.056003095 0.1614907 0.03027634 -0.02375776 -19.613348 0 324300 -19.613353 -19.613353 -0.07951289 0.0033503422 -0.084818619 -0.15707039 -19.613353 0 324400 -19.613353 -19.613353 -0.0017959505 0.010889433 0.0096185276 -0.025895812 -19.613353 0 324500 -19.613353 -19.613353 0.033692544 0.02672284 0.040545938 0.033808853 -19.613353 0 324600 -19.613353 -19.613353 0.0079212342 -0.00098097261 0.012966325 0.01177835 -19.613353 0 324691 -19.613353 -19.613353 0.00083528719 0.00061599337 -0.00028999792 0.0021798661 -19.613353 0 Loop time of 13.1267 on 1 procs for 557 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6131463119 -19.6133528933 -19.6133528933 Force two-norm initial, final = 0.0760506 9.76824e-06 Force max component initial, final = 0.0746104 9.1826e-06 Final line search alpha, max atom move = 1 9.1826e-06 Iterations, force evaluations = 557 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.797 | 12.797 | 12.797 | 0.0 | 97.49 Neigh | 0.057617 | 0.057617 | 0.057617 | 0.0 | 0.44 Comm | 0.078366 | 0.078366 | 0.078366 | 0.0 | 0.60 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0013242 | 0.0013242 | 0.0013242 | 0.0 | 0.01 Other | | 0.1924 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134281 ave 134281 max 134281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134281 Ave neighs/atom = 1157.59 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 : 324691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324691 -19.618949 -19.618949 -7.275107 1.9024372 -0.60250258 -23.125256 -19.618949 0 324700 -19.619205 -19.619205 -4.2100822 -4.9382062 5.1856985 -12.877739 -19.619205 0 324800 -19.619302 -19.619302 0.22431696 0.56290215 0.49730688 -0.38725813 -19.619302 0 324900 -19.619303 -19.619303 0.076272623 0.067282945 0.21312313 -0.051588206 -19.619303 0 325000 -19.619304 -19.619304 0.062431364 0.046834138 0.056868406 0.083591549 -19.619304 0 325100 -19.619304 -19.619304 -0.0045394152 -0.005628262 0.0070450615 -0.015035045 -19.619304 0 325200 -19.619304 -19.619304 9.0383491e-05 -0.00067139029 0.00059525375 0.00034728701 -19.619304 0 325295 -19.619304 -19.619304 -5.9052095e-05 -0.0007426424 -0.00043978597 0.0010052721 -19.619304 0 Loop time of 13.2953 on 1 procs for 604 steps with 116 atoms 95.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6189486819 -19.6193037198 -19.6193037198 Force two-norm initial, final = 0.0992135 5.59412e-06 Force max component initial, final = 0.097393 4.23374e-06 Final line search alpha, max atom move = 1 4.23374e-06 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.867 | 12.867 | 12.867 | 0.0 | 96.78 Neigh | 0.084635 | 0.084635 | 0.084635 | 0.0 | 0.64 Comm | 0.11154 | 0.11154 | 0.11154 | 0.0 | 0.84 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.00 Modify | 0.001477 | 0.001477 | 0.001477 | 0.0 | 0.01 Other | | 0.2306 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134385 ave 134385 max 134385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134385 Ave neighs/atom = 1158.49 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 : 325295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325295 -19.626278 -19.626278 -8.9656129 2.1530755 -0.7002848 -28.349629 -19.626278 0 325300 -19.62662 -19.62662 -12.713302 -6.7856052 -7.7911263 -23.563176 -19.62662 0 325400 -19.626796 -19.626796 0.015040314 1.1082919 0.4776419 -1.5408128 -19.626796 0 325500 -19.626819 -19.626819 -0.057016545 -0.68152095 -0.19061883 0.70109014 -19.626819 0 325600 -19.62682 -19.62682 -0.0078183294 -0.094343197 0.052401293 0.018486915 -19.62682 0 325700 -19.62682 -19.62682 -0.031338991 0.012230059 -0.072059399 -0.034187632 -19.62682 0 325800 -19.62682 -19.62682 0.00092991812 -0.0084371443 0.0042142654 0.0070126333 -19.62682 0 325900 -19.62682 -19.62682 0.012999317 0.0056177357 0.0098858334 0.023494382 -19.62682 0 326000 -19.62682 -19.62682 1.4995652e-05 -8.5693389e-05 8.8169022e-05 4.2511324e-05 -19.62682 0 326100 -19.62682 -19.62682 0.0001317432 0.00013047942 8.9215319e-05 0.00017553487 -19.62682 0 326200 -19.62682 -19.62682 0.0001120397 0.0001445835 7.0582695e-05 0.00012095291 -19.62682 0 326227 -19.62682 -19.62682 -5.5525769e-06 -1.2999423e-05 5.3152373e-05 -5.681068e-05 -19.62682 0 Loop time of 23.1679 on 1 procs for 932 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6262776679 -19.6268200133 -19.6268200133 Force two-norm initial, final = 0.121548 3.33222e-07 Force max component initial, final = 0.119361 2.39192e-07 Final line search alpha, max atom move = 1 2.39192e-07 Iterations, force evaluations = 932 1861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.521 | 22.521 | 22.521 | 0.0 | 97.21 Neigh | 0.14687 | 0.14687 | 0.14687 | 0.0 | 0.63 Comm | 0.16348 | 0.16348 | 0.16348 | 0.0 | 0.71 Output | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.00 Modify | 0.0022838 | 0.0022838 | 0.0022838 | 0.0 | 0.01 Other | | 0.3338 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134395 ave 134395 max 134395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134395 Ave neighs/atom = 1158.58 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 : 326227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326227 -19.635176 -19.635176 -10.683212 2.1545435 -0.8016208 -33.402559 -19.635176 0 326300 -19.635929 -19.635929 0.87793598 0.84388413 0.87616248 0.91376133 -19.635929 0 326400 -19.635941 -19.635941 -0.062239186 -0.21627156 0.30499899 -0.27544498 -19.635941 0 326500 -19.635941 -19.635941 0.026303582 -0.038957874 -0.0057144993 0.12358312 -19.635941 0 326600 -19.635941 -19.635941 0.00019008903 -0.0019910347 0.005849667 -0.0032883652 -19.635941 0 326700 -19.635941 -19.635941 0.0010577385 -0.00080534073 -0.00034818332 0.0043267395 -19.635941 0 326800 -19.635941 -19.635941 0.00021817864 0.00073953859 -0.0002026471 0.00011764441 -19.635941 0 326900 -19.635941 -19.635941 9.0060105e-06 -1.2403301e-05 2.2887614e-05 1.6533719e-05 -19.635941 0 326933 -19.635941 -19.635941 -1.065622e-08 -5.7038828e-08 4.616614e-08 -2.1095971e-08 -19.635941 0 Loop time of 14.815 on 1 procs for 706 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 = -19.6351758182 -19.6359412416 -19.6359412416 Force two-norm initial, final = 0.14307 1.48133e-08 Force max component initial, final = 0.140586 3.07406e-09 Final line search alpha, max atom move = 0.5 1.53703e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.399 | 14.399 | 14.399 | 0.0 | 97.19 Neigh | 0.10354 | 0.10354 | 0.10354 | 0.0 | 0.70 Comm | 0.096464 | 0.096464 | 0.096464 | 0.0 | 0.65 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0017323 | 0.0017323 | 0.0017323 | 0.0 | 0.01 Other | | 0.2141 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134415 ave 134415 max 134415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134415 Ave neighs/atom = 1158.75 Neighbor list builds = 41 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326933 -19.645647 -19.645647 -12.281969 1.9630353 -0.81828887 -37.990653 -19.645647 0 327000 -19.646632 -19.646632 -2.9595971 0.092819828 -2.6716621 -6.299949 -19.646632 0 327100 -19.646656 -19.646656 0.023421722 -0.0043372346 0.027376438 0.047225961 -19.646656 0 327200 -19.646656 -19.646656 -0.099379973 -0.095250232 -0.096016032 -0.10687366 -19.646656 0 327300 -19.646656 -19.646656 0.16648707 0.209377 0.22391383 0.06617037 -19.646656 0 327400 -19.646656 -19.646656 -0.01125751 -0.01517113 -0.011428157 -0.0071732422 -19.646656 0 327500 -19.646656 -19.646656 -0.015407237 -0.028110591 -0.0028543623 -0.015256759 -19.646656 0 327600 -19.646656 -19.646656 -0.0021750655 -0.0025155758 0.00084743595 -0.0048570568 -19.646656 0 327700 -19.646656 -19.646656 -0.0030159533 -0.0077557378 -0.0046129026 0.0033207804 -19.646656 0 327800 -19.646656 -19.646656 -1.451292e-05 -2.9100458e-05 -8.0647374e-06 -6.3735641e-06 -19.646656 0 327900 -19.646656 -19.646656 -3.8573087e-07 -3.0910143e-07 -2.9788577e-07 -5.5020542e-07 -19.646656 0 327905 -19.646656 -19.646656 4.1374256e-07 1.0148796e-07 3.8575991e-07 7.5397981e-07 -19.646656 0 Loop time of 20.0808 on 1 procs for 972 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6456468239 -19.6466561214 -19.6466561214 Force two-norm initial, final = 0.162571 3.93784e-09 Force max component initial, final = 0.159829 3.17209e-09 Final line search alpha, max atom move = 1 3.17209e-09 Iterations, force evaluations = 972 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.497 | 19.497 | 19.497 | 0.0 | 97.09 Neigh | 0.11691 | 0.11691 | 0.11691 | 0.0 | 0.58 Comm | 0.15048 | 0.15048 | 0.15048 | 0.0 | 0.75 Output | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.00 Modify | 0.0023224 | 0.0023224 | 0.0023224 | 0.0 | 0.01 Other | | 0.314 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134446 ave 134446 max 134446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134446 Ave neighs/atom = 1159.02 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 : 327905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327905 -19.657594 -19.657594 -13.669198 1.5100515 -0.73371974 -41.783926 -19.657594 0 328000 -19.658821 -19.658821 -0.37553606 -0.1158185 -0.20679583 -0.80399385 -19.658821 0 328100 -19.658834 -19.658834 0.27459563 0.42150655 -0.25075491 0.65303525 -19.658834 0 328200 -19.658837 -19.658837 0.039976268 -0.031993674 0.097521313 0.054401167 -19.658837 0 328300 -19.65884 -19.65884 -0.046305268 -0.050594623 0.060553575 -0.14887476 -19.65884 0 328400 -19.658841 -19.658841 0.022456464 0.020210837 0.019035796 0.028122758 -19.658841 0 328500 -19.658841 -19.658841 -0.002015693 -0.0016114268 -0.0021643192 -0.002271333 -19.658841 0 328600 -19.658841 -19.658841 2.5554178e-05 7.8157231e-05 8.2431237e-05 -8.3925935e-05 -19.658841 0 328700 -19.658841 -19.658841 -0.00017375888 0.00021283844 -0.00035471778 -0.0003793973 -19.658841 0 328800 -19.658841 -19.658841 0.00013856146 0.00012886814 9.0167857e-05 0.00019664838 -19.658841 0 328900 -19.658841 -19.658841 -2.0505721e-05 -3.353717e-05 -8.2587203e-06 -1.9721273e-05 -19.658841 0 328962 -19.658841 -19.658841 -5.0366323e-09 3.2917087e-08 -1.5500176e-08 -3.2526808e-08 -19.658841 0 Loop time of 23.9697 on 1 procs for 1057 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 = -19.657593936 -19.6588409067 -19.6588409067 Force two-norm initial, final = 0.17865 3.00745e-08 Force max component initial, final = 0.175704 6.89048e-09 Final line search alpha, max atom move = 0.5 3.44524e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.778 | 22.778 | 22.778 | 0.0 | 95.03 Neigh | 0.1698 | 0.1698 | 0.1698 | 0.0 | 0.71 Comm | 0.27658 | 0.27658 | 0.27658 | 0.0 | 1.15 Output | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.00 Modify | 0.040507 | 0.040507 | 0.040507 | 0.0 | 0.17 Other | | 0.704 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134557 ave 134557 max 134557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134557 Ave neighs/atom = 1159.97 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328962 -19.670736 -19.670736 -14.67205 0.7418346 -0.50241967 -44.255566 -19.670736 0 329000 -19.672026 -19.672026 0.39950214 1.348884 -0.21482859 0.064450992 -19.672026 0 329100 -19.672159 -19.672159 0.70315382 0.25426752 1.4943317 0.36086228 -19.672159 0 329200 -19.672163 -19.672163 -0.019472277 -0.019193224 -0.00081937134 -0.038404236 -19.672163 0 329300 -19.672163 -19.672163 -0.024831425 0.026109351 -0.057865381 -0.042738244 -19.672163 0 329400 -19.672164 -19.672164 0.048908878 0.062137559 0.049109085 0.035479991 -19.672164 0 329500 -19.672164 -19.672164 0.0010028586 0.0063634403 -0.00084946775 -0.0025053967 -19.672164 0 329600 -19.672164 -19.672164 0.0010462014 -0.00014780623 0.0019647948 0.0013216157 -19.672164 0 329700 -19.672164 -19.672164 0.0014480157 0.0054108473 0.0041694503 -0.0052362506 -19.672164 0 329800 -19.672164 -19.672164 0.00020228943 0.0023048996 0.001140822 -0.0028388533 -19.672164 0 329900 -19.672164 -19.672164 -0.00011862152 0.0010892334 0.00020541422 -0.0016505122 -19.672164 0 330000 -19.672164 -19.672164 -4.2398246e-05 0.0001177546 -2.2564423e-05 -0.00022238491 -19.672164 0 330100 -19.672164 -19.672164 6.3492712e-06 -7.3576067e-06 1.8098163e-05 8.3072569e-06 -19.672164 0 330143 -19.672164 -19.672164 -1.7147648e-06 1.3251989e-05 3.6235607e-06 -2.2019844e-05 -19.672164 0 Loop time of 23.8138 on 1 procs for 1181 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6707359924 -19.6721638571 -19.6721638571 Force two-norm initial, final = 0.189087 1.10343e-07 Force max component initial, final = 0.186 9.2551e-08 Final line search alpha, max atom move = 1 9.2551e-08 Iterations, force evaluations = 1181 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.193 | 23.193 | 23.193 | 0.0 | 97.39 Neigh | 0.1312 | 0.1312 | 0.1312 | 0.0 | 0.55 Comm | 0.13896 | 0.13896 | 0.13896 | 0.0 | 0.58 Output | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.00 Modify | 0.0021703 | 0.0021703 | 0.0021703 | 0.0 | 0.01 Other | | 0.3482 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134648 ave 134648 max 134648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134648 Ave neighs/atom = 1160.76 Neighbor list builds = 59 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 330143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330143 -19.684479 -19.684479 -15.014789 -0.44206868 -0.0093567441 -44.592941 -19.684479 0 330200 -19.685873 -19.685873 1.190558 1.5900775 1.3124222 0.6691742 -19.685873 0 330300 -19.685953 -19.685953 0.91302859 1.7308653 0.98834804 0.019872378 -19.685953 0 330400 -19.685954 -19.685954 0.057246127 0.042675373 0.054915953 0.074147055 -19.685954 0 330500 -19.685954 -19.685954 0.0005005985 0.0018374546 0.00066134162 -0.00099700069 -19.685954 0 330600 -19.685954 -19.685954 0.0020260666 -0.0051872329 0.0062888019 0.0049766308 -19.685954 0 330700 -19.685954 -19.685954 -0.0021842848 -0.016545259 0.0019854363 0.0080069685 -19.685954 0 330800 -19.685954 -19.685954 -0.00041747546 -0.0032927345 -0.001543122 0.0035834301 -19.685954 0 330900 -19.685954 -19.685954 -0.0017659627 -0.0019020669 -0.00084707113 -0.0025487502 -19.685954 0 331000 -19.685954 -19.685954 1.2457451e-05 0.00023759786 9.9104127e-05 -0.00029932964 -19.685954 0 331100 -19.685954 -19.685954 0.00024929027 0.00031777037 0.00028608749 0.00014401295 -19.685954 0 331170 -19.685954 -19.685954 0.00020544082 0.00024780439 0.00022993944 0.00013857864 -19.685954 0 Loop time of 20.6897 on 1 procs for 1027 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6844789965 -19.6859543551 -19.6859543551 Force two-norm initial, final = 0.190483 1.53466e-06 Force max component initial, final = 0.187316 1.04024e-06 Final line search alpha, max atom move = 1 1.04024e-06 Iterations, force evaluations = 1027 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.06 | 20.06 | 20.06 | 0.0 | 96.96 Neigh | 0.20162 | 0.20162 | 0.20162 | 0.0 | 0.97 Comm | 0.12521 | 0.12521 | 0.12521 | 0.0 | 0.61 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.0018783 | 0.0018783 | 0.0018783 | 0.0 | 0.01 Other | | 0.3007 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134693 ave 134693 max 134693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134693 Ave neighs/atom = 1161.15 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 331170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331170 -19.697774 -19.697774 -14.250788 -1.963822 0.86194967 -41.650493 -19.697774 0 331200 -19.69895 -19.69895 -0.98175378 -2.1524279 -0.7303914 -0.062442023 -19.69895 0 331300 -19.699078 -19.699078 -0.018920367 -0.011304776 -0.06161015 0.016153823 -19.699078 0 331400 -19.69908 -19.69908 -0.028664699 -0.053450797 -0.016995454 -0.015547848 -19.69908 0 331500 -19.69908 -19.69908 0.022495691 0.0042335132 0.09663882 -0.033385259 -19.69908 0 331600 -19.699081 -19.699081 -0.033317086 -0.040751355 -0.052897375 -0.0063025273 -19.699081 0 331700 -19.699081 -19.699081 0.0012865521 -0.0024773661 -0.00020290288 0.0065399253 -19.699081 0 331800 -19.699081 -19.699081 0.0063196682 0.0061510731 0.0066209053 0.0061870262 -19.699081 0 331900 -19.699081 -19.699081 -0.00019554668 -0.00021755653 -0.00020003441 -0.00016904909 -19.699081 0 332000 -19.699081 -19.699081 -4.3975896e-06 -5.7839701e-06 -2.28649e-06 -5.1223087e-06 -19.699081 0 332100 -19.699081 -19.699081 -6.7917757e-06 -5.6614354e-06 -1.0190328e-05 -4.5235632e-06 -19.699081 0 332176 -19.699081 -19.699081 -1.1517464e-08 3.068971e-09 1.2125388e-08 -4.974675e-08 -19.699081 0 Loop time of 20.5243 on 1 procs for 1006 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 = -19.697774486 -19.6990806094 -19.6990806094 Force two-norm initial, final = 0.178135 5.09866e-10 Force max component initial, final = 0.174863 2.08871e-10 Final line search alpha, max atom move = 0.5 1.04435e-10 Iterations, force evaluations = 1006 2011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.973 | 19.973 | 19.973 | 0.0 | 97.31 Neigh | 0.13184 | 0.13184 | 0.13184 | 0.0 | 0.64 Comm | 0.11988 | 0.11988 | 0.11988 | 0.0 | 0.58 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.00 Modify | 0.0019319 | 0.0019319 | 0.0019319 | 0.0 | 0.01 Other | | 0.2972 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134777 ave 134777 max 134777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134777 Ave neighs/atom = 1161.87 Neighbor list builds = 59 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 : 332176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332176 -19.709068 -19.709068 -11.960852 -3.7747815 2.201375 -34.30915 -19.709068 0 332200 -19.709877 -19.709877 3.864444 4.4518439 1.3786019 5.7628863 -19.709877 0 332300 -19.709965 -19.709965 -1.6383316 -0.18213021 -1.9295789 -2.8032857 -19.709965 0 332400 -19.709972 -19.709972 0.041354695 0.14893268 -0.11746163 0.092593031 -19.709972 0 332500 -19.709972 -19.709972 0.03229737 0.1080704 -0.019789476 0.0086111824 -19.709972 0 332600 -19.709973 -19.709973 -0.008661626 -0.048046788 0.031422056 -0.0093601458 -19.709973 0 332700 -19.709973 -19.709973 -0.00049468197 -0.00058778379 -0.00021949402 -0.00067676811 -19.709973 0 332800 -19.709973 -19.709973 -4.6908729e-05 4.454314e-05 -0.00010993637 -7.5332953e-05 -19.709973 0 332900 -19.709973 -19.709973 -5.08044e-06 -7.9714406e-06 -1.3710987e-05 6.4411074e-06 -19.709973 0 332972 -19.709973 -19.709973 2.247462e-07 -6.1309806e-07 1.3929641e-06 -1.0562743e-07 -19.709973 0 Loop time of 16.4047 on 1 procs for 796 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7090684789 -19.709973185 -19.709973185 Force two-norm initial, final = 0.147739 7.48124e-09 Force max component initial, final = 0.143971 5.84287e-09 Final line search alpha, max atom move = 1 5.84287e-09 Iterations, force evaluations = 796 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.955 | 15.955 | 15.955 | 0.0 | 97.26 Neigh | 0.11178 | 0.11178 | 0.11178 | 0.0 | 0.68 Comm | 0.097804 | 0.097804 | 0.097804 | 0.0 | 0.60 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.0014892 | 0.0014892 | 0.0014892 | 0.0 | 0.01 Other | | 0.2387 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134835 ave 134835 max 134835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134835 Ave neighs/atom = 1162.37 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 332972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332972 -19.716581 -19.716581 -7.9088806 -5.5624029 3.9669089 -22.131148 -19.716581 0 333000 -19.716935 -19.716935 -1.0237783 -0.98104846 -2.8015962 0.71130978 -19.716935 0 333100 -19.71699 -19.71699 0.03552667 0.06382479 0.034852045 0.007903175 -19.71699 0 333200 -19.716994 -19.716994 -0.053511016 -0.10311712 0.05153503 -0.10895096 -19.716994 0 333300 -19.716995 -19.716995 -0.062822031 -0.0080798588 -0.20974076 0.029354528 -19.716995 0 333400 -19.716996 -19.716996 0.094355685 0.033949911 0.11720296 0.13191418 -19.716996 0 333500 -19.716996 -19.716996 0.010362117 0.02196771 0.020713115 -0.011594473 -19.716996 0 333600 -19.716996 -19.716996 -0.013854106 0.0059017284 -0.020224266 -0.02723978 -19.716996 0 333700 -19.716996 -19.716996 6.7748866e-05 0.000120905 0.00027454008 -0.00019219848 -19.716996 0 333800 -19.716996 -19.716996 -0.00042862594 -0.00057167655 -0.00018353526 -0.00053066602 -19.716996 0 333900 -19.716996 -19.716996 3.5243989e-05 0.00075398229 -1.821943e-05 -0.00063003089 -19.716996 0 333988 -19.716996 -19.716996 -1.5950054e-05 9.0371617e-05 -2.1832223e-05 -0.00011638956 -19.716996 0 Loop time of 20.6103 on 1 procs for 1016 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7165814324 -19.7169957856 -19.7169957856 Force two-norm initial, final = 0.0989896 8.94767e-07 Force max component initial, final = 0.0928327 4.88242e-07 Final line search alpha, max atom move = 1 4.88242e-07 Iterations, force evaluations = 1016 2029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.078 | 20.078 | 20.078 | 0.0 | 97.42 Neigh | 0.11015 | 0.11015 | 0.11015 | 0.0 | 0.53 Comm | 0.12026 | 0.12026 | 0.12026 | 0.0 | 0.58 Output | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.00 Modify | 0.0019269 | 0.0019269 | 0.0019269 | 0.0 | 0.01 Other | | 0.2994 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134917 ave 134917 max 134917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134917 Ave neighs/atom = 1163.08 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 : 333988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333988 -19.719047 -19.719047 -2.5257938 -6.9545908 5.9107321 -6.5335226 -19.719047 0 334000 -19.719125 -19.719125 -0.35383902 -0.45961778 -0.55145133 -0.050447964 -19.719125 0 334100 -19.719138 -19.719138 -0.53738026 -0.60661912 -0.30210885 -0.70341282 -19.719138 0 334200 -19.719141 -19.719141 0.23361465 0.45484451 0.37342635 -0.12742691 -19.719141 0 334300 -19.719143 -19.719143 0.061831103 -0.12857727 0.17406226 0.14000832 -19.719143 0 334400 -19.719145 -19.719145 0.082370047 0.02671184 0.092220125 0.12817818 -19.719145 0 334500 -19.719146 -19.719146 0.0091839625 -0.07352004 0.02651143 0.074560498 -19.719146 0 334600 -19.719146 -19.719146 0.068108169 0.056174056 0.026798336 0.12135211 -19.719146 0 334700 -19.719146 -19.719146 -9.368118e-05 0.029103004 0.00079707212 -0.03018112 -19.719146 0 334800 -19.719146 -19.719146 -0.0011524509 -0.0017960013 -0.00011900506 -0.0015423463 -19.719146 0 334900 -19.719146 -19.719146 2.5195628e-06 -7.2892786e-05 -0.00011840377 0.00019885524 -19.719146 0 335000 -19.719146 -19.719146 0.00016971823 0.00022773647 0.00024154913 3.9869088e-05 -19.719146 0 335038 -19.719146 -19.719146 8.7390029e-06 -9.1126046e-06 2.5156229e-05 1.0173384e-05 -19.719146 0 Loop time of 21.2614 on 1 procs for 1050 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7190470418 -19.7191463067 -19.7191463067 Force two-norm initial, final = 0.0479895 1.54857e-07 Force max component initial, final = 0.029165 1.05475e-07 Final line search alpha, max atom move = 1 1.05475e-07 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.805 | 20.805 | 20.805 | 0.0 | 97.85 Neigh | 0.025823 | 0.025823 | 0.025823 | 0.0 | 0.12 Comm | 0.11944 | 0.11944 | 0.11944 | 0.0 | 0.56 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.0019989 | 0.0019989 | 0.0019989 | 0.0 | 0.01 Other | | 0.3086 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134899 ave 134899 max 134899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134899 Ave neighs/atom = 1162.92 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 : 335038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335038 -19.716488 -19.716488 2.977907 -7.7103456 7.5075155 9.136551 -19.716488 0 335100 -19.716592 -19.716592 0.12597755 -0.025675465 0.18980179 0.21380632 -19.716592 0 335200 -19.716592 -19.716592 -0.10889493 -0.08388132 -0.18431724 -0.05848621 -19.716592 0 335300 -19.716593 -19.716593 -0.11205739 0.088600074 -0.1376572 -0.28711505 -19.716593 0 335400 -19.716594 -19.716594 0.64071363 2.0514531 0.66791726 -0.79722944 -19.716594 0 335500 -19.716595 -19.716595 -0.014204019 -0.10215788 0.10012764 -0.040581814 -19.716595 0 335600 -19.716595 -19.716595 -0.010646027 -0.01488903 -0.018969105 0.0019200529 -19.716595 0 335700 -19.716595 -19.716595 0.0010118943 0.0019789489 0.00079522089 0.0002615131 -19.716595 0 335800 -19.716595 -19.716595 0.0019352439 0.0010311836 0.0025979083 0.0021766398 -19.716595 0 335900 -19.716595 -19.716595 -0.00012886322 -0.0002258555 -9.6439187e-05 -6.4294964e-05 -19.716595 0 336000 -19.716595 -19.716595 4.5735603e-05 0.0001332471 0.00013032125 -0.00012636154 -19.716595 0 336095 -19.716595 -19.716595 -5.1500782e-08 -3.995719e-08 -8.7197399e-08 -2.7347758e-08 -19.716595 0 Loop time of 21.4254 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.716488116 -19.7165953573 -19.7165953573 Force two-norm initial, final = 0.0600549 3.12439e-08 Force max component initial, final = 0.0383125 6.88063e-09 Final line search alpha, max atom move = 0.5 3.44032e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.951 | 20.951 | 20.951 | 0.0 | 97.79 Neigh | 0.033339 | 0.033339 | 0.033339 | 0.0 | 0.16 Comm | 0.12248 | 0.12248 | 0.12248 | 0.0 | 0.57 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.0020952 | 0.0020952 | 0.0020952 | 0.0 | 0.01 Other | | 0.3156 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134896 ave 134896 max 134896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134896 Ave neighs/atom = 1162.9 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 : 336095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336095 -19.710231 -19.710231 7.3495219 -7.8057054 8.3624728 21.491798 -19.710231 0 336100 -19.710391 -19.710391 -30.281714 -45.377406 -24.748638 -20.719098 -19.710391 0 336200 -19.710551 -19.710551 -0.046940497 -0.18687055 0.12218444 -0.076135373 -19.710551 0 336300 -19.710553 -19.710553 -0.32643972 -0.23404391 -0.47844647 -0.26682876 -19.710553 0 336400 -19.710554 -19.710554 -0.027893414 0.016499843 -0.12595695 0.025776864 -19.710554 0 336500 -19.710554 -19.710554 0.0021259751 -0.0026680122 -0.0070032936 0.016049231 -19.710554 0 336600 -19.710554 -19.710554 0.0048238437 0.012127574 -0.010839948 0.013183905 -19.710554 0 336700 -19.710554 -19.710554 0.0011085514 -0.0037554461 0.0015403972 0.0055407032 -19.710554 0 336800 -19.710554 -19.710554 -0.0011923586 -0.0015969471 -0.0006847244 -0.0012954044 -19.710554 0 336900 -19.710554 -19.710554 -4.0693072e-06 -3.2668005e-06 -5.3326589e-06 -3.6084624e-06 -19.710554 0 336923 -19.710554 -19.710554 -4.9003512e-06 -5.0951048e-06 -4.3248917e-06 -5.2810572e-06 -19.710554 0 Loop time of 16.779 on 1 procs for 828 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 = -19.7102311884 -19.7105541906 -19.7105541906 Force two-norm initial, final = 0.103679 5.52805e-08 Force max component initial, final = 0.0901296 2.21457e-08 Final line search alpha, max atom move = 0.5 1.10729e-08 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.371 | 16.371 | 16.371 | 0.0 | 97.57 Neigh | 0.064127 | 0.064127 | 0.064127 | 0.0 | 0.38 Comm | 0.097421 | 0.097421 | 0.097421 | 0.0 | 0.58 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 0.01 Other | | 0.2442 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134882 ave 134882 max 134882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134882 Ave neighs/atom = 1162.78 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 : 336923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336923 -19.702915 -19.702915 9.0719411 1.7995315 -0.18421822 25.60051 -19.702915 0 337000 -19.703326 -19.703326 -0.13959698 -0.37556532 0.27666489 -0.31989051 -19.703326 0 337100 -19.703331 -19.703331 0.018952611 0.077858089 -0.072997433 0.051997178 -19.703331 0 337200 -19.703332 -19.703332 0.22882178 0.1427437 0.19380732 0.34991432 -19.703332 0 337300 -19.703333 -19.703333 0.082648456 0.088068885 0.043672608 0.11620388 -19.703333 0 337400 -19.703333 -19.703333 0.00030252612 0.00097446114 -0.00035291986 0.0002860371 -19.703333 0 337500 -19.703333 -19.703333 0.00049352164 0.0015752962 -0.00053996301 0.00044523171 -19.703333 0 337600 -19.703333 -19.703333 3.1773904e-06 9.8778834e-06 -7.6468801e-07 4.1897578e-07 -19.703333 0 337636 -19.703333 -19.703333 -7.4794763e-07 -6.3484079e-07 3.483416e-08 -1.6438363e-06 -19.703333 0 Loop time of 14.4339 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7029145639 -19.7033332445 -19.7033332445 Force two-norm initial, final = 0.109628 8.30432e-09 Force max component initial, final = 0.107382 6.89477e-09 Final line search alpha, max atom move = 0.5 3.44739e-09 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.053 | 14.053 | 14.053 | 0.0 | 97.36 Neigh | 0.088552 | 0.088552 | 0.088552 | 0.0 | 0.61 Comm | 0.084213 | 0.084213 | 0.084213 | 0.0 | 0.58 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0013645 | 0.0013645 | 0.0013645 | 0.0 | 0.01 Other | | 0.2065 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134786 ave 134786 max 134786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134786 Ave neighs/atom = 1161.95 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 : 337636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337636 -19.694042 -19.694042 10.945253 -6.4802299 7.3390287 31.976961 -19.694042 0 337700 -19.694649 -19.694649 -1.3236724 -2.87091 -2.0293577 0.92925039 -19.694649 0 337800 -19.694674 -19.694674 0.013791108 0.018672901 0.019621348 0.0030790744 -19.694674 0 337900 -19.694675 -19.694675 -0.028118457 -0.020952929 -0.032076151 -0.031326292 -19.694675 0 338000 -19.694675 -19.694675 -1.173137e-05 0.0013382883 0.0010399459 -0.0024134283 -19.694675 0 338100 -19.694675 -19.694675 0.001411043 0.0021677481 0.0018003174 0.00026506347 -19.694675 0 338200 -19.694675 -19.694675 4.9907573e-05 -6.2011079e-06 4.930614e-05 0.00010661769 -19.694675 0 338300 -19.694675 -19.694675 1.6954775e-07 5.7056254e-07 -1.8041994e-07 1.1850065e-07 -19.694675 0 338385 -19.694675 -19.694675 3.9743987e-09 -1.8602076e-09 -1.190169e-08 2.5685094e-08 -19.694675 0 Loop time of 15.2942 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6940422801 -19.694674608 -19.694674608 Force two-norm initial, final = 0.142627 1.73522e-10 Force max component initial, final = 0.134163 1.07758e-10 Final line search alpha, max atom move = 1 1.07758e-10 Iterations, force evaluations = 749 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.878 | 14.878 | 14.878 | 0.0 | 97.28 Neigh | 0.10072 | 0.10072 | 0.10072 | 0.0 | 0.66 Comm | 0.090564 | 0.090564 | 0.090564 | 0.0 | 0.59 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.00 Modify | 0.0014672 | 0.0014672 | 0.0014672 | 0.0 | 0.01 Other | | 0.2234 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134782 ave 134782 max 134782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134782 Ave neighs/atom = 1161.91 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338385 -19.685246 -19.685246 11.195131 -5.8877688 6.6620615 32.811101 -19.685246 0 338400 -19.685773 -19.685773 3.478433 6.9184183 -0.058927689 3.5758085 -19.685773 0 338500 -19.685898 -19.685898 -0.022775134 -0.070591812 0.080007483 -0.077741073 -19.685898 0 338600 -19.685899 -19.685899 0.034283919 0.040200175 -0.022649155 0.085300736 -19.685899 0 338700 -19.685899 -19.685899 0.017586563 0.039517022 0.035590488 -0.022347821 -19.685899 0 338800 -19.685899 -19.685899 -0.004240016 0.010096624 0.00057558019 -0.023392252 -19.685899 0 338900 -19.685899 -19.685899 0.011047508 0.014125181 0.027629497 -0.0086121543 -19.685899 0 339000 -19.685899 -19.685899 0.019106872 0.02072869 0.0076785642 0.028913362 -19.685899 0 339100 -19.685899 -19.685899 -1.404284e-05 -0.00042659843 0.00040631601 -2.1846097e-05 -19.685899 0 339200 -19.685899 -19.685899 -0.0024843789 -0.0045193352 -0.0040452864 0.0011114849 -19.685899 0 339242 -19.685899 -19.685899 -0.0027457711 -0.0022654338 -0.0023942287 -0.0035776507 -19.685899 0 Loop time of 17.4971 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6852457644 -19.6858992443 -19.6858992443 Force two-norm initial, final = 0.145032 2.04866e-05 Force max component initial, final = 0.137706 1.50143e-05 Final line search alpha, max atom move = 1 1.50143e-05 Iterations, force evaluations = 857 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.063 | 17.063 | 17.063 | 0.0 | 97.52 Neigh | 0.075056 | 0.075056 | 0.075056 | 0.0 | 0.43 Comm | 0.10196 | 0.10196 | 0.10196 | 0.0 | 0.58 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.0016959 | 0.0016959 | 0.0016959 | 0.0 | 0.01 Other | | 0.2554 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134744 ave 134744 max 134744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134744 Ave neighs/atom = 1161.59 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339242 -19.677285 -19.677285 10.37261 -5.053169 5.7247901 30.446208 -19.677285 0 339300 -19.677816 -19.677816 -0.48099445 -0.43374813 0.065873135 -1.0751084 -19.677816 0 339400 -19.677843 -19.677843 -0.020555254 -0.021347855 -0.031134664 -0.0091832422 -19.677843 0 339500 -19.677844 -19.677844 -0.086071301 -0.10374355 -0.075763797 -0.078706558 -19.677844 0 339600 -19.677844 -19.677844 0.0020873039 0.01203448 0.015219186 -0.020991754 -19.677844 0 339700 -19.677844 -19.677844 0.065390581 0.087025567 0.052627374 0.056518801 -19.677844 0 339800 -19.677844 -19.677844 0.019235647 0.047645821 0.0069845364 0.0030765826 -19.677844 0 339900 -19.677844 -19.677844 0.01460733 0.01048917 0.024249343 0.0090834781 -19.677844 0 340000 -19.677844 -19.677844 -0.0003752379 0.0011496687 -0.0012122641 -0.0010631183 -19.677844 0 340024 -19.677844 -19.677844 -7.0903256e-05 0.00034758455 -0.00034193443 -0.00021835989 -19.677844 0 Loop time of 15.969 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6772848493 -19.6778439147 -19.6778439147 Force two-norm initial, final = 0.133947 3.29304e-06 Force max component initial, final = 0.127822 1.45985e-06 Final line search alpha, max atom move = 1 1.45985e-06 Iterations, force evaluations = 782 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.501 | 15.501 | 15.501 | 0.0 | 97.07 Neigh | 0.13445 | 0.13445 | 0.13445 | 0.0 | 0.84 Comm | 0.0979 | 0.0979 | 0.0979 | 0.0 | 0.61 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.00 Modify | 0.0015717 | 0.0015717 | 0.0015717 | 0.0 | 0.01 Other | | 0.2337 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134728 ave 134728 max 134728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134728 Ave neighs/atom = 1161.45 Neighbor list builds = 57 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340024 -19.670578 -19.670578 8.8108435 -4.1965237 4.6328543 25.9962 -19.670578 0 340100 -19.670986 -19.670986 -0.32415944 0.34183483 -0.5404762 -0.77383694 -19.670986 0 340200 -19.670988 -19.670988 -0.16789067 -0.20945372 -0.18010595 -0.11411235 -19.670988 0 340300 -19.670988 -19.670988 -0.070352018 -0.08904429 -0.021654864 -0.1003569 -19.670988 0 340400 -19.67099 -19.67099 -0.023448959 -0.00092820589 -0.10928364 0.039864969 -19.67099 0 340500 -19.67099 -19.67099 -0.00059317287 0.0015553943 -0.00085343782 -0.0024814751 -19.67099 0 340600 -19.67099 -19.67099 -2.0373288e-05 -4.9454824e-05 7.9703214e-06 -1.963536e-05 -19.67099 0 340700 -19.67099 -19.67099 -4.4130501e-06 -3.05649e-06 -1.2031779e-05 1.8491186e-06 -19.67099 0 340800 -19.67099 -19.67099 -1.4787686e-06 -6.0881415e-06 -1.733054e-06 3.3848897e-06 -19.67099 0 340900 -19.67099 -19.67099 -7.3531149e-09 4.8629969e-08 3.2545918e-08 -1.0323523e-07 -19.67099 0 341000 -19.67099 -19.67099 8.8759411e-10 7.162124e-10 1.1465087e-09 8.0006124e-10 -19.67099 0 341065 -19.67099 -19.67099 -6.0646062e-10 -7.5569258e-10 -2.5998692e-10 -8.0370236e-10 -19.67099 0 Loop time of 21.1696 on 1 procs for 1041 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.670578382 -19.6709897193 -19.6709897193 Force two-norm initial, final = 0.114128 4.92702e-12 Force max component initial, final = 0.109174 3.37514e-12 Final line search alpha, max atom move = 1 3.37514e-12 Iterations, force evaluations = 1041 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.671 | 20.671 | 20.671 | 0.0 | 97.65 Neigh | 0.064149 | 0.064149 | 0.064149 | 0.0 | 0.30 Comm | 0.12242 | 0.12242 | 0.12242 | 0.0 | 0.58 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.002116 | 0.002116 | 0.002116 | 0.0 | 0.01 Other | | 0.309 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134625 ave 134625 max 134625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134625 Ave neighs/atom = 1160.56 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341065 -19.665327 -19.665327 6.9429264 -3.1923982 3.51033 20.510847 -19.665327 0 341100 -19.665566 -19.665566 0.4391624 0.020468695 -0.56734649 1.864365 -19.665566 0 341200 -19.665587 -19.665587 0.15023019 -0.22362609 0.34479657 0.32952009 -19.665587 0 341300 -19.665588 -19.665588 0.071850287 0.054231813 0.12398222 0.037336828 -19.665588 0 341400 -19.665588 -19.665588 0.0024856807 0.0096478519 -0.0044952598 0.0023044502 -19.665588 0 341500 -19.665588 -19.665588 -0.00024566483 -0.0020642115 0.0026607658 -0.0013335487 -19.665588 0 341582 -19.665588 -19.665588 -1.2570858e-05 1.5410757e-05 -2.7198426e-05 -2.5924906e-05 -19.665588 0 Loop time of 10.542 on 1 procs for 517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6653272735 -19.6655881799 -19.6655881799 Force two-norm initial, final = 0.0898914 3.45896e-07 Force max component initial, final = 0.0861608 1.14276e-07 Final line search alpha, max atom move = 1 1.14276e-07 Iterations, force evaluations = 517 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.262 | 10.262 | 10.262 | 0.0 | 97.34 Neigh | 0.062451 | 0.062451 | 0.062451 | 0.0 | 0.59 Comm | 0.062135 | 0.062135 | 0.062135 | 0.0 | 0.59 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.01 Other | | 0.1543 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134596 ave 134596 max 134596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134596 Ave neighs/atom = 1160.31 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 341582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341582 -19.661619 -19.661619 4.8959921 -2.2531243 2.408313 14.532788 -19.661619 0 341600 -19.661734 -19.661734 -0.48984046 -0.6115312 -0.79962405 -0.058366123 -19.661734 0 341700 -19.661754 -19.661754 0.072977112 0.071546637 0.10176101 0.045623693 -19.661754 0 341800 -19.661755 -19.661755 -0.021618601 -0.0089610495 0.0061495152 -0.06204427 -19.661755 0 341900 -19.661755 -19.661755 -0.0033782042 -0.014636997 0.0050809735 -0.00057858966 -19.661755 0 342000 -19.661755 -19.661755 -0.00086261117 -0.00048965786 -0.000886265 -0.0012119107 -19.661755 0 342034 -19.661755 -19.661755 -0.00092208992 -0.0028555842 -0.00063963441 0.0007289489 -19.661755 0 Loop time of 9.20674 on 1 procs for 452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6616192144 -19.6617549513 -19.6617549513 Force two-norm initial, final = 0.0636642 1.27142e-05 Force max component initial, final = 0.061062 1.20004e-05 Final line search alpha, max atom move = 1 1.20004e-05 Iterations, force evaluations = 452 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9673 | 8.9673 | 8.9673 | 0.0 | 97.40 Neigh | 0.049529 | 0.049529 | 0.049529 | 0.0 | 0.54 Comm | 0.054087 | 0.054087 | 0.054087 | 0.0 | 0.59 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.01 Other | | 0.1348 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134577 ave 134577 max 134577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134577 Ave neighs/atom = 1160.15 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 : 342034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342034 -19.659486 -19.659486 2.8319382 -1.25949 1.375034 8.3802707 -19.659486 0 342100 -19.659535 -19.659535 -0.0073800322 0.37757739 -0.070627928 -0.32908956 -19.659535 0 342200 -19.659536 -19.659536 -0.053427926 -0.10076418 0.039644127 -0.099163727 -19.659536 0 342300 -19.659536 -19.659536 -0.0098319657 -0.00024253184 -0.054498695 0.02524533 -19.659536 0 342400 -19.659536 -19.659536 0.0035640154 -0.0074190229 0.021697034 -0.0035859653 -19.659536 0 342500 -19.659536 -19.659536 -0.00089985341 -0.001547662 -0.0036909987 0.0025391004 -19.659536 0 342600 -19.659536 -19.659536 -6.2344325e-05 1.823692e-05 -0.00011345972 -9.1810175e-05 -19.659536 0 342659 -19.659536 -19.659536 -1.3169674e-05 -7.7196274e-06 -2.1238308e-06 -2.9665563e-05 -19.659536 0 Loop time of 12.8199 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6594857674 -19.6595363655 -19.6595363655 Force two-norm initial, final = 0.036744 1.35695e-07 Force max component initial, final = 0.0352167 1.24664e-07 Final line search alpha, max atom move = 1 1.24664e-07 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.525 | 12.525 | 12.525 | 0.0 | 97.70 Neigh | 0.031684 | 0.031684 | 0.031684 | 0.0 | 0.25 Comm | 0.074186 | 0.074186 | 0.074186 | 0.0 | 0.58 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.0012882 | 0.0012882 | 0.0012882 | 0.0 | 0.01 Other | | 0.1878 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134525 ave 134525 max 134525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134525 Ave neighs/atom = 1159.7 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 : 342659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342659 -19.658937 -19.658937 0.76268267 -0.31158183 0.36682661 2.2328032 -19.658937 0 342700 -19.658947 -19.658947 -0.48235104 -0.72521508 -0.18341506 -0.53842298 -19.658947 0 342800 -19.658948 -19.658948 -0.039436059 0.0401759 -0.073841553 -0.084642524 -19.658948 0 342900 -19.658948 -19.658948 -0.012485783 -0.019996139 0.014250445 -0.031711655 -19.658948 0 343000 -19.658948 -19.658948 -0.02581834 0.027785143 -0.080035508 -0.025204656 -19.658948 0 343100 -19.658948 -19.658948 0.0014443699 0.0015803831 0.0015242243 0.0012285025 -19.658948 0 343200 -19.658948 -19.658948 3.4517346e-05 1.2276817e-05 4.5865832e-05 4.5409389e-05 -19.658948 0 343300 -19.658948 -19.658948 3.1788445e-07 7.3546247e-07 -7.1386933e-07 9.3206022e-07 -19.658948 0 343307 -19.658948 -19.658948 4.3252905e-07 1.3184974e-07 5.4472269e-07 6.2101472e-07 -19.658948 0 Loop time of 13.152 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6589374955 -19.6589479561 -19.6589479561 Force two-norm initial, final = 0.0101001 3.82872e-09 Force max component initial, final = 0.00938386 2.60995e-09 Final line search alpha, max atom move = 1 2.60995e-09 Iterations, force evaluations = 648 1295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.874 | 12.874 | 12.874 | 0.0 | 97.88 Neigh | 0.0086539 | 0.0086539 | 0.0086539 | 0.0 | 0.07 Comm | 0.074651 | 0.074651 | 0.074651 | 0.0 | 0.57 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0012996 | 0.0012996 | 0.0012996 | 0.0 | 0.01 Other | | 0.1934 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134510 ave 134510 max 134510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134510 Ave neighs/atom = 1159.57 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 : 343307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343307 -19.659976 -19.659976 -1.2663003 0.61637798 -0.6055302 -3.8097487 -19.659976 0 343400 -19.659992 -19.659992 -0.013902142 -0.10105866 0.01246876 0.046883478 -19.659992 0 343500 -19.659993 -19.659993 0.10306118 0.081864292 0.034560122 0.19275913 -19.659993 0 343600 -19.659993 -19.659993 0.0024589553 0.010910923 -0.014330794 0.010796736 -19.659993 0 343700 -19.659993 -19.659993 -0.002875463 -0.0046318899 -0.0033975108 -0.00059698843 -19.659993 0 343800 -19.659993 -19.659993 0.0064333505 0.0048164275 0.003856473 0.010627151 -19.659993 0 343900 -19.659993 -19.659993 -0.0001453966 -2.5625989e-05 0.00015636706 -0.00056693087 -19.659993 0 344000 -19.659993 -19.659993 -0.00010923622 -0.0003966265 -8.5084291e-05 0.00015400213 -19.659993 0 344100 -19.659993 -19.659993 -1.9910708e-06 -3.4360657e-06 -2.4061605e-06 -1.3098621e-07 -19.659993 0 344200 -19.659993 -19.659993 1.8561394e-07 1.5101939e-07 2.1583647e-07 1.8998596e-07 -19.659993 0 344300 -19.659993 -19.659993 -6.4860846e-09 7.1631532e-09 -1.0762841e-08 -1.5858566e-08 -19.659993 0 344345 -19.659993 -19.659993 -5.1175501e-10 -5.6582765e-10 -5.7352146e-10 -3.9591592e-10 -19.659993 0 Loop time of 21.3525 on 1 procs for 1038 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6599762519 -19.6599928032 -19.6599928032 Force two-norm initial, final = 0.0168692 4.5505e-12 Force max component initial, final = 0.0160117 2.41032e-12 Final line search alpha, max atom move = 1 2.41032e-12 Iterations, force evaluations = 1038 2073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.902 | 20.902 | 20.902 | 0.0 | 97.89 Neigh | 0.014144 | 0.014144 | 0.014144 | 0.0 | 0.07 Comm | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.57 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.0021062 | 0.0021062 | 0.0021062 | 0.0 | 0.01 Other | | 0.3127 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134528 ave 134528 max 134528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134528 Ave neighs/atom = 1159.72 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 : 344345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344345 -19.662599 -19.662599 -3.2204635 1.4797024 -1.5500769 -9.5910159 -19.662599 0 344400 -19.662664 -19.662664 -0.0042057473 0.049144463 -0.13567406 0.073912351 -19.662664 0 344500 -19.662665 -19.662665 0.16160425 0.12520879 0.14911651 0.21048746 -19.662665 0 344600 -19.662666 -19.662666 0.040624738 0.040496445 0.12108031 -0.039702543 -19.662666 0 344700 -19.662666 -19.662666 -0.13226988 -0.10552086 -0.14801698 -0.1432718 -19.662666 0 344800 -19.662667 -19.662667 -0.0023094284 -0.0011153804 -0.0094242778 0.0036113729 -19.662667 0 344900 -19.662667 -19.662667 0.00014839338 0.00016611291 0.0002921129 -1.3045685e-05 -19.662667 0 345000 -19.662667 -19.662667 -6.4774068e-05 -8.3540434e-05 -2.0113256e-05 -9.0668515e-05 -19.662667 0 345047 -19.662667 -19.662667 -2.4839257e-06 -1.7687214e-06 -3.5872211e-06 -2.0958346e-06 -19.662667 0 Loop time of 14.2192 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6625991687 -19.6626665863 -19.6626665863 Force two-norm initial, final = 0.0420252 3.62978e-08 Force max component initial, final = 0.0403077 1.50743e-08 Final line search alpha, max atom move = 1 1.50743e-08 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.882 | 13.882 | 13.882 | 0.0 | 97.63 Neigh | 0.044864 | 0.044864 | 0.044864 | 0.0 | 0.32 Comm | 0.082365 | 0.082365 | 0.082365 | 0.0 | 0.58 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0014229 | 0.0014229 | 0.0014229 | 0.0 | 0.01 Other | | 0.208 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134567 ave 134567 max 134567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134567 Ave neighs/atom = 1160.06 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 : 345047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345047 -19.666789 -19.666789 -5.0480989 2.3809327 -2.4664626 -15.058767 -19.666789 0 345100 -19.666941 -19.666941 0.10269483 -0.30108218 0.38501826 0.22414843 -19.666941 0 345200 -19.666947 -19.666947 -0.091986349 -0.037501469 -0.24093932 0.0024817434 -19.666947 0 345300 -19.666947 -19.666947 -0.039234132 -0.024899064 -0.037743194 -0.055060139 -19.666947 0 345400 -19.666947 -19.666947 0.0041382438 0.048818067 0.089209364 -0.1256127 -19.666947 0 345500 -19.666947 -19.666947 0.0035100442 0.0022936719 0.0070268679 0.0012095928 -19.666947 0 345600 -19.666947 -19.666947 0.0011833805 0.001552663 0.0013294096 0.00066806905 -19.666947 0 345700 -19.666947 -19.666947 -0.00039824478 -0.0001145769 -2.0698911e-05 -0.0010594585 -19.666947 0 345800 -19.666947 -19.666947 -2.1810937e-05 -4.2729306e-06 5.370845e-05 -0.00011486833 -19.666947 0 345900 -19.666947 -19.666947 1.76415e-05 1.2513819e-05 7.9049441e-05 -3.8638762e-05 -19.666947 0 346000 -19.666947 -19.666947 -2.9725667e-05 -1.3284585e-05 -7.2124833e-05 -3.7675844e-06 -19.666947 0 346100 -19.666947 -19.666947 -1.3613178e-05 -6.3213177e-06 -1.4907439e-05 -1.9610777e-05 -19.666947 0 346134 -19.666947 -19.666947 2.8847824e-07 7.4097962e-07 1.3111629e-07 -6.6612034e-09 -19.666947 0 Loop time of 22.0555 on 1 procs for 1087 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 = -19.666788741 -19.6669471669 -19.6669471669 Force two-norm initial, final = 0.0659707 5.60667e-08 Force max component initial, final = 0.0632797 1.19843e-08 Final line search alpha, max atom move = 0.5 5.99215e-09 Iterations, force evaluations = 1087 2167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.539 | 21.539 | 21.539 | 0.0 | 97.66 Neigh | 0.060305 | 0.060305 | 0.060305 | 0.0 | 0.27 Comm | 0.1286 | 0.1286 | 0.1286 | 0.0 | 0.58 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.0022531 | 0.0022531 | 0.0022531 | 0.0 | 0.01 Other | | 0.3252 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134607 ave 134607 max 134607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134607 Ave neighs/atom = 1160.41 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 : 346134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346134 -19.672491 -19.672491 -6.8199552 3.1616261 -3.4231872 -20.198304 -19.672491 0 346200 -19.672755 -19.672755 -0.0109544 0.66210513 -0.79714411 0.10217578 -19.672755 0 346300 -19.672772 -19.672772 0.01474752 0.023179073 0.03390807 -0.012844583 -19.672772 0 346400 -19.672773 -19.672773 0.023852757 0.029294858 0.024373136 0.017890276 -19.672773 0 346500 -19.672773 -19.672773 -0.0068464699 0.035974065 0.034259867 -0.090773342 -19.672773 0 346600 -19.672773 -19.672773 -0.0051209651 -0.012979725 0.0047851542 -0.0071683239 -19.672773 0 346700 -19.672773 -19.672773 0.0019384222 0.0021673203 -0.001403435 0.0050513814 -19.672773 0 346800 -19.672773 -19.672773 5.4617391e-05 0.00011655245 -4.578692e-05 9.3086639e-05 -19.672773 0 346812 -19.672773 -19.672773 -0.00015568469 -0.00014642012 -0.00025602058 -6.461336e-05 -19.672773 0 Loop time of 13.8322 on 1 procs for 678 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 = -19.6724907872 -19.6727727847 -19.6727727847 Force two-norm initial, final = 0.0884963 1.47406e-06 Force max component initial, final = 0.0848622 1.07544e-06 Final line search alpha, max atom move = 1 1.07544e-06 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.465 | 13.465 | 13.465 | 0.0 | 97.35 Neigh | 0.081549 | 0.081549 | 0.081549 | 0.0 | 0.59 Comm | 0.082121 | 0.082121 | 0.082121 | 0.0 | 0.59 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0012395 | 0.0012395 | 0.0012395 | 0.0 | 0.01 Other | | 0.2016 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134588 ave 134588 max 134588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134588 Ave neighs/atom = 1160.24 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 : 346812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346812 -19.679577 -19.679577 -8.3205867 3.9213899 -4.3276601 -24.55549 -19.679577 0 346900 -19.679994 -19.679994 0.093478962 0.76116127 -0.97612219 0.49539781 -19.679994 0 347000 -19.679997 -19.679997 0.040942568 0.066293984 0.10802636 -0.051492639 -19.679997 0 347100 -19.679997 -19.679997 0.005677346 0.011301305 0.0044073828 0.0013233499 -19.679997 0 347200 -19.679997 -19.679997 -0.0014528156 -0.0018393342 -0.00198331 -0.0005358025 -19.679997 0 347300 -19.679997 -19.679997 0.00019686883 -0.00025823203 -0.00027958522 0.0011284237 -19.679997 0 347400 -19.679997 -19.679997 0.00014424077 0.00010765095 0.00022626739 9.8803962e-05 -19.679997 0 347500 -19.679997 -19.679997 -3.6873914e-07 3.3852359e-06 -1.1698391e-06 -3.3216143e-06 -19.679997 0 347518 -19.679997 -19.679997 2.5880209e-09 -9.8794657e-11 7.2462865e-09 6.1657084e-10 -19.679997 0 Loop time of 14.1614 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6795765431 -19.6799970949 -19.6799970949 Force two-norm initial, final = 0.107728 1.03018e-08 Force max component initial, final = 0.103144 2.74245e-09 Final line search alpha, max atom move = 0.5 1.37123e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.796 | 13.796 | 13.796 | 0.0 | 97.42 Neigh | 0.066267 | 0.066267 | 0.066267 | 0.0 | 0.47 Comm | 0.084936 | 0.084936 | 0.084936 | 0.0 | 0.60 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.0013974 | 0.0013974 | 0.0013974 | 0.0 | 0.01 Other | | 0.213 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134700 ave 134700 max 134700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134700 Ave neighs/atom = 1161.21 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 : 347518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347518 -19.687774 -19.687774 -9.4066107 4.6107068 -5.1508076 -27.679731 -19.687774 0 347600 -19.688311 -19.688311 0.32260508 0.31218297 0.17954193 0.47609034 -19.688311 0 347700 -19.688317 -19.688317 -0.010879309 -0.048590821 -0.00086883925 0.016821735 -19.688317 0 347800 -19.688318 -19.688318 -0.022216963 -0.050610113 -0.023049728 0.0070089518 -19.688318 0 347900 -19.688318 -19.688318 -0.0030523045 -0.0068995373 -0.0036361156 0.0013787393 -19.688318 0 348000 -19.688318 -19.688318 -0.0016574478 -0.0005509817 -0.0023830975 -0.0020382641 -19.688318 0 348100 -19.688318 -19.688318 -0.00061659844 -0.00099436048 -0.00053284944 -0.00032258541 -19.688318 0 348200 -19.688318 -19.688318 -0.00011820209 -0.00024934703 0.00016748216 -0.00027274139 -19.688318 0 348227 -19.688318 -19.688318 1.4482363e-08 1.4534089e-06 -1.3434233e-06 -6.6538565e-08 -19.688318 0 Loop time of 14.6576 on 1 procs for 709 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 = -19.687774387 -19.6883177029 -19.6883177029 Force two-norm initial, final = 0.121746 3.62718e-08 Force max component initial, final = 0.116235 7.4151e-09 Final line search alpha, max atom move = 0.5 3.70755e-09 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.996 | 13.996 | 13.996 | 0.0 | 95.49 Neigh | 0.10689 | 0.10689 | 0.10689 | 0.0 | 0.73 Comm | 0.14497 | 0.14497 | 0.14497 | 0.0 | 0.99 Output | 0.014 | 0.014 | 0.014 | 0.0 | 0.10 Modify | 0.02091 | 0.02091 | 0.02091 | 0.0 | 0.14 Other | | 0.3746 | | | 2.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134712 ave 134712 max 134712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134712 Ave neighs/atom = 1161.31 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 : 348227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348227 -19.696564 -19.696564 -9.8710553 5.2527773 -5.9257191 -28.940224 -19.696564 0 348300 -19.697158 -19.697158 1.5614671 1.3804761 1.447558 1.8563673 -19.697158 0 348400 -19.697165 -19.697165 0.054106313 -0.042644211 -0.034228579 0.23919173 -19.697165 0 348500 -19.697166 -19.697166 -0.03474519 -0.12447376 0.0811293 -0.060891112 -19.697166 0 348600 -19.697167 -19.697167 0.0095129295 0.0011127825 -0.0032038576 0.030629864 -19.697167 0 348700 -19.697167 -19.697167 -0.023249217 -0.033480516 -0.024695656 -0.01157148 -19.697167 0 348800 -19.697167 -19.697167 -0.041803756 0.0033115328 -0.037923416 -0.090799385 -19.697167 0 348900 -19.697167 -19.697167 -0.060650194 -0.068199646 -0.037268603 -0.076482332 -19.697167 0 349000 -19.697168 -19.697168 -0.0020826485 -0.009499261 -0.017694718 0.020946034 -19.697168 0 349100 -19.697168 -19.697168 0.005866108 0.00709629 3.3546652e-05 0.010468487 -19.697168 0 349200 -19.697168 -19.697168 2.4205787e-05 -5.3784462e-05 -0.00059757135 0.00072397317 -19.697168 0 349290 -19.697168 -19.697168 -7.9569578e-06 -7.7456821e-06 -8.0285306e-06 -8.0966606e-06 -19.697168 0 Loop time of 28.293 on 1 procs for 1063 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 = -19.6965637365 -19.697167568 -19.697167568 Force two-norm initial, final = 0.128005 3.19011e-07 Force max component initial, final = 0.121489 6.96794e-08 Final line search alpha, max atom move = 0.5 3.48397e-08 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.652 | 27.652 | 27.652 | 0.0 | 97.73 Neigh | 0.10617 | 0.10617 | 0.10617 | 0.0 | 0.38 Comm | 0.1333 | 0.1333 | 0.1333 | 0.0 | 0.47 Output | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.00 Modify | 0.0015275 | 0.0015275 | 0.0015275 | 0.0 | 0.01 Other | | 0.4001 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134727 ave 134727 max 134727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134727 Ave neighs/atom = 1161.44 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349290 -19.705045 -19.705045 -9.3195531 5.7824654 -6.4305438 -27.310581 -19.705045 0 349300 -19.705411 -19.705411 1.4565532 3.9648524 6.7100689 -6.3052618 -19.705411 0 349400 -19.705591 -19.705591 0.46055782 -0.37837346 1.8652455 -0.10519854 -19.705591 0 349500 -19.705592 -19.705592 -0.035071684 -0.18908862 0.1039631 -0.020089526 -19.705592 0 349600 -19.705592 -19.705592 0.019173465 0.019713772 -0.020935975 0.058742596 -19.705592 0 349700 -19.705593 -19.705593 0.013840487 0.029142838 -0.0032020991 0.015580722 -19.705593 0 349800 -19.705593 -19.705593 0.00060007358 0.00099393781 0.001062813 -0.0002565301 -19.705593 0 349900 -19.705593 -19.705593 0.0010042232 -0.00070071201 0.00010416396 0.0036092178 -19.705593 0 349946 -19.705593 -19.705593 0.00014430667 0.00043281248 0.00016378086 -0.00016367333 -19.705593 0 Loop time of 19.384 on 1 procs for 656 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7050448411 -19.7055925316 -19.7055925316 Force two-norm initial, final = 0.122174 2.27698e-06 Force max component initial, final = 0.11461 1.81547e-06 Final line search alpha, max atom move = 1 1.81547e-06 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.794 | 18.794 | 18.794 | 0.0 | 96.95 Neigh | 0.14398 | 0.14398 | 0.14398 | 0.0 | 0.74 Comm | 0.13101 | 0.13101 | 0.13101 | 0.0 | 0.68 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.01 Other | | 0.314 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134763 ave 134763 max 134763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134763 Ave neighs/atom = 1161.75 Neighbor list builds = 45 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349946 -19.711854 -19.711854 -7.3045499 6.1495704 -6.5416129 -21.521607 -19.711854 0 350000 -19.712194 -19.712194 -0.11334607 -0.064593803 -0.11526371 -0.16018068 -19.712194 0 350100 -19.71221 -19.71221 0.11822849 0.27442853 -0.011038762 0.09129569 -19.71221 0 350200 -19.712211 -19.712211 0.010772562 0.050764388 -0.0079327852 -0.010513918 -19.712211 0 350300 -19.712211 -19.712211 -0.014194521 -0.013841177 -0.01650674 -0.012235645 -19.712211 0 350400 -19.712211 -19.712211 0.0050689311 -0.0011626986 0.0030843995 0.013285093 -19.712211 0 350500 -19.712211 -19.712211 0.0058751086 0.0073536871 0.0082688007 0.0020028381 -19.712211 0 350600 -19.712211 -19.712211 -0.00043976624 3.0362105e-05 -0.00033054901 -0.0010191118 -19.712211 0 350700 -19.712211 -19.712211 -3.2062004e-05 -3.8724375e-05 -3.6946638e-06 -5.3766973e-05 -19.712211 0 350800 -19.712211 -19.712211 3.8949759e-07 6.2034892e-07 -4.8093797e-06 5.3575236e-06 -19.712211 0 350900 -19.712211 -19.712211 5.6314763e-08 2.0661028e-07 2.8849336e-07 -3.2615934e-07 -19.712211 0 351000 -19.712211 -19.712211 -3.4336677e-08 -3.5447825e-08 -3.9418248e-08 -2.8143957e-08 -19.712211 0 351010 -19.712211 -19.712211 1.4312193e-11 2.4226349e-10 6.0493236e-10 -8.0425927e-10 -19.712211 0 Loop time of 31.792 on 1 procs for 1064 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7118538157 -19.7122107416 -19.7122107416 Force two-norm initial, final = 0.0994093 1.4249e-11 Force max component initial, final = 0.0902895 3.37431e-12 Final line search alpha, max atom move = 0.5 1.68715e-12 Iterations, force evaluations = 1064 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.077 | 31.077 | 31.077 | 0.0 | 97.75 Neigh | 0.1478 | 0.1478 | 0.1478 | 0.0 | 0.46 Comm | 0.11365 | 0.11365 | 0.11365 | 0.0 | 0.36 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.0016499 | 0.0016499 | 0.0016499 | 0.0 | 0.01 Other | | 0.4516 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134801 ave 134801 max 134801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134801 Ave neighs/atom = 1162.08 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 : 351010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351010 -19.715295 -19.715295 -3.5141858 6.2147016 -6.0648377 -10.692421 -19.715295 0 351100 -19.715416 -19.715416 0.44618179 0.51002427 0.27318746 0.55533363 -19.715416 0 351200 -19.715423 -19.715423 0.14779868 0.091991153 0.093541448 0.25786344 -19.715423 0 351300 -19.715423 -19.715423 0.083956046 0.19960609 0.034431792 0.017830257 -19.715423 0 351400 -19.715424 -19.715424 -0.037010361 -0.093155112 -0.013243701 -0.0046322695 -19.715424 0 351500 -19.715424 -19.715424 0.01290489 0.0051446868 -0.00034670307 0.033916688 -19.715424 0 351600 -19.715424 -19.715424 0.013294158 -0.004751764 0.068161983 -0.023527743 -19.715424 0 351700 -19.715424 -19.715424 0.0035257097 0.0023859023 0.0064643852 0.0017268417 -19.715424 0 351800 -19.715424 -19.715424 0.0041529989 0.015288049 0.043032363 -0.045861415 -19.715424 0 351900 -19.715424 -19.715424 0.0072544418 0.006484063 0.0050795815 0.010199681 -19.715424 0 352000 -19.715424 -19.715424 -0.0017330045 -0.0020634052 -0.0027306599 -0.00040494848 -19.715424 0 352100 -19.715424 -19.715424 0.00069592657 0.00062136634 -0.0001360585 0.0016024719 -19.715424 0 352169 -19.715424 -19.715424 0.0016397141 0.0021216765 0.0023535862 0.0004438795 -19.715424 0 Loop time of 35.69 on 1 procs for 1159 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7152949224 -19.7154242468 -19.7154242468 Force two-norm initial, final = 0.0587385 1.35229e-05 Force max component initial, final = 0.0448476 9.8719e-06 Final line search alpha, max atom move = 1 9.8719e-06 Iterations, force evaluations = 1159 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.92 | 34.92 | 34.92 | 0.0 | 97.84 Neigh | 0.080165 | 0.080165 | 0.080165 | 0.0 | 0.22 Comm | 0.17655 | 0.17655 | 0.17655 | 0.0 | 0.49 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.0017536 | 0.0017536 | 0.0017536 | 0.0 | 0.00 Other | | 0.5108 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134849 ave 134849 max 134849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134849 Ave neighs/atom = 1162.49 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 : 352169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352169 -19.713914 -19.713914 1.8900936 5.8213181 -4.9502852 4.7992478 -19.713914 0 352200 -19.713987 -19.713987 0.2760368 0.061762832 0.56826254 0.19808503 -19.713987 0 352300 -19.713995 -19.713995 -0.09350215 0.035264297 -0.33359969 0.017828945 -19.713995 0 352400 -19.713996 -19.713996 0.047300044 0.025257873 0.042337492 0.074304767 -19.713996 0 352500 -19.713997 -19.713997 -0.01314698 -0.065487619 0.1457411 -0.11969442 -19.713997 0 352593 -19.713997 -19.713997 0.00044938805 -0.00042888671 0.0024700321 -0.00069298124 -19.713997 0 Loop time of 13.3012 on 1 procs for 424 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.713913679 -19.7139966404 -19.7139966404 Force two-norm initial, final = 0.0388787 1.1566e-05 Force max component initial, final = 0.0244139 1.03606e-05 Final line search alpha, max atom move = 1 1.03606e-05 Iterations, force evaluations = 424 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.984 | 12.984 | 12.984 | 0.0 | 97.62 Neigh | 0.043414 | 0.043414 | 0.043414 | 0.0 | 0.33 Comm | 0.048404 | 0.048404 | 0.048404 | 0.0 | 0.36 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.00 Other | | 0.2246 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134850 ave 134850 max 134850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134850 Ave neighs/atom = 1162.5 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 : 352593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352593 -19.707336 -19.707336 7.8426189 4.7181466 -3.3446239 22.154334 -19.707336 0 352600 -19.707592 -19.707592 1.5396394 2.28817 -0.92034167 3.2510898 -19.707592 0 352700 -19.707705 -19.707705 -0.54585046 -0.45300478 -0.073932315 -1.1106143 -19.707705 0 352800 -19.707711 -19.707711 0.13523467 0.26922243 0.15648949 -0.020007924 -19.707711 0 352900 -19.707711 -19.707711 -0.0029565592 0.013344335 0.010156017 -0.032370029 -19.707711 0 353000 -19.707711 -19.707711 0.0040309959 0.0037997077 0.0086872056 -0.00039392553 -19.707711 0 353100 -19.707711 -19.707711 0.0017041336 -0.0019703353 0.004335118 0.002747618 -19.707711 0 353200 -19.707711 -19.707711 0.00034151291 -0.001270969 -0.0012367168 0.0035322245 -19.707711 0 353300 -19.707711 -19.707711 -0.00049121041 0.0035429167 -0.0033141655 -0.0017023824 -19.707711 0 353333 -19.707711 -19.707711 -0.00026343793 -0.00030328111 -0.00024438704 -0.00024264564 -19.707711 0 Loop time of 22.5173 on 1 procs for 740 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7073357153 -19.7077112 -19.7077112 Force two-norm initial, final = 0.0980234 2.44641e-06 Force max component initial, final = 0.0929175 1.27226e-06 Final line search alpha, max atom move = 1 1.27226e-06 Iterations, force evaluations = 740 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.975 | 21.975 | 21.975 | 0.0 | 97.59 Neigh | 0.15523 | 0.15523 | 0.15523 | 0.0 | 0.69 Comm | 0.10962 | 0.10962 | 0.10962 | 0.0 | 0.49 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0011213 | 0.0011213 | 0.0011213 | 0.0 | 0.00 Other | | 0.2759 | | | 1.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134838 ave 134838 max 134838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134838 Ave neighs/atom = 1162.4 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353333 -19.696627 -19.696627 13.061251 3.1988071 -1.6544836 37.63943 -19.696627 0 353400 -19.697495 -19.697495 0.28748663 0.27107184 0.29561978 0.29576827 -19.697495 0 353500 -19.697524 -19.697524 -0.14385448 -0.14582511 -0.16399137 -0.12174697 -19.697524 0 353600 -19.697525 -19.697525 -0.012185089 0.012843536 0.047539756 -0.096938559 -19.697525 0 353700 -19.697525 -19.697525 -0.00050376001 -0.0022165532 -0.0022512235 0.0029564967 -19.697525 0 353800 -19.697525 -19.697525 0.00072870602 0.0014678525 0.0012584911 -0.00054022554 -19.697525 0 353900 -19.697525 -19.697525 0.0048833202 0.0081401641 0.0053043616 0.0012054349 -19.697525 0 354000 -19.697525 -19.697525 6.3228143e-05 6.4211341e-05 7.4047499e-05 5.1425589e-05 -19.697525 0 354100 -19.697525 -19.697525 -5.4687082e-05 -8.4892482e-05 -0.00020240769 0.00012323893 -19.697525 0 354200 -19.697525 -19.697525 -1.1343468e-06 5.9117246e-07 7.9621733e-07 -4.7904302e-06 -19.697525 0 354300 -19.697525 -19.697525 2.6018862e-08 5.1230241e-08 1.1168668e-08 1.5657676e-08 -19.697525 0 354396 -19.697525 -19.697525 7.1653615e-09 6.6566483e-09 5.4963078e-09 9.3431284e-09 -19.697525 0 Loop time of 31.4156 on 1 procs for 1063 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6966274063 -19.6975246437 -19.6975246437 Force two-norm initial, final = 0.16159 5.36092e-11 Force max component initial, final = 0.157898 3.91916e-11 Final line search alpha, max atom move = 1 3.91916e-11 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.762 | 30.762 | 30.762 | 0.0 | 97.92 Neigh | 0.095265 | 0.095265 | 0.095265 | 0.0 | 0.30 Comm | 0.15646 | 0.15646 | 0.15646 | 0.0 | 0.50 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.0015903 | 0.0015903 | 0.0015903 | 0.0 | 0.01 Other | | 0.4002 | | | 1.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134776 ave 134776 max 134776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134776 Ave neighs/atom = 1161.86 Neighbor list builds = 37 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354396 -19.683685 -19.683685 16.387035 1.3837276 -0.25955345 48.036931 -19.683685 0 354400 -19.683841 -19.683841 -19.531362 -34.406006 -35.266239 11.07816 -19.683841 0 354500 -19.685036 -19.685036 -0.29099286 -0.29606614 -0.33885325 -0.23805919 -19.685036 0 354600 -19.685044 -19.685044 0.068953727 0.073047525 0.0750273 0.058786354 -19.685044 0 354700 -19.685044 -19.685044 -0.016176594 0.00080339323 0.002500844 -0.051834019 -19.685044 0 354800 -19.685044 -19.685044 -0.0030006775 -0.0013338483 -0.013642806 0.0059746213 -19.685044 0 354900 -19.685044 -19.685044 0.00027991868 -0.0027462342 0.003553344 3.2646169e-05 -19.685044 0 355000 -19.685044 -19.685044 0.0064320029 0.014269622 0.0048401067 0.00018628037 -19.685044 0 355100 -19.685044 -19.685044 -0.00078010194 -0.0051076207 0.044521434 -0.041754119 -19.685044 0 355200 -19.685044 -19.685044 -0.00038472416 -0.00054222743 -0.00050945421 -0.00010249083 -19.685044 0 355212 -19.685044 -19.685044 -0.00069064784 -0.00075451016 -0.00079769253 -0.00051974082 -19.685044 0 Loop time of 23.9149 on 1 procs for 816 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6836846869 -19.6850442679 -19.6850442679 Force two-norm initial, final = 0.205286 5.12484e-06 Force max component initial, final = 0.201589 3.349e-06 Final line search alpha, max atom move = 1 3.349e-06 Iterations, force evaluations = 816 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.085 | 23.085 | 23.085 | 0.0 | 96.53 Neigh | 0.30733 | 0.30733 | 0.30733 | 0.0 | 1.29 Comm | 0.14799 | 0.14799 | 0.14799 | 0.0 | 0.62 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 0.01 Other | | 0.373 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134725 ave 134725 max 134725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134725 Ave neighs/atom = 1161.42 Neighbor list builds = 76 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355212 -19.670262 -19.670262 17.648164 -0.2722124 0.66048554 52.556219 -19.670262 0 355300 -19.671816 -19.671816 0.71129562 1.9839667 -0.42233943 0.57225957 -19.671816 0 355400 -19.67183 -19.67183 -0.14259545 -0.35546079 -0.15952707 0.087201495 -19.67183 0 355500 -19.671831 -19.671831 -0.013697986 0.091187177 0.011517416 -0.14379855 -19.671831 0 355600 -19.671832 -19.671832 0.018472085 0.05763758 0.019046454 -0.021267777 -19.671832 0 355700 -19.671832 -19.671832 -0.00091511207 0.0011056875 -0.0016168155 -0.0022342082 -19.671832 0 355800 -19.671832 -19.671832 -0.00047416918 -0.0023621966 0.00069811159 0.00024157744 -19.671832 0 355900 -19.671832 -19.671832 -1.5731541e-05 0.00018575058 7.6942971e-05 -0.00030988818 -19.671832 0 355924 -19.671832 -19.671832 1.2381695e-05 1.3501434e-05 1.1806725e-05 1.1836927e-05 -19.671832 0 Loop time of 18.318 on 1 procs for 712 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6702624056 -19.6718317387 -19.6718317387 Force two-norm initial, final = 0.224507 3.24569e-07 Force max component initial, final = 0.220657 6.07042e-08 Final line search alpha, max atom move = 0.5 3.03521e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.853 | 17.853 | 17.853 | 0.0 | 97.46 Neigh | 0.14231 | 0.14231 | 0.14231 | 0.0 | 0.78 Comm | 0.09618 | 0.09618 | 0.09618 | 0.0 | 0.53 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.01 Other | | 0.2255 | | | 1.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134653 ave 134653 max 134653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134653 Ave neighs/atom = 1160.8 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 : 355924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355924 -19.657502 -19.657502 17.298548 -1.550856 1.1454036 52.301097 -19.657502 0 356000 -19.658998 -19.658998 -5.5466058 -5.0773408 -6.9407973 -4.6216793 -19.658998 0 356100 -19.659025 -19.659025 0.0089288244 0.13048309 -0.020973375 -0.082723237 -19.659025 0 356200 -19.659026 -19.659026 -0.0091661831 -0.0088696428 0.038387274 -0.05701618 -19.659026 0 356300 -19.659026 -19.659026 0.0119375 0.013421899 0.047374956 -0.024984354 -19.659026 0 356400 -19.659026 -19.659026 -0.00019274395 -0.0007899202 0.00059421488 -0.00038252651 -19.659026 0 356500 -19.659026 -19.659026 -6.9193094e-05 -0.00011597385 -3.3273529e-05 -5.8331899e-05 -19.659026 0 356600 -19.659026 -19.659026 -3.0326609e-06 -7.5501954e-06 1.1369414e-06 -2.6847286e-06 -19.659026 0 356640 -19.659026 -19.659026 -3.8190472e-07 -5.6843523e-07 -1.5255506e-07 -4.2472388e-07 -19.659026 0 Loop time of 22.0883 on 1 procs for 716 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.657501761 -19.6590263744 -19.6590263744 Force two-norm initial, final = 0.223554 8.81157e-09 Force max component initial, final = 0.219699 2.3893e-09 Final line search alpha, max atom move = 0.5 1.19465e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.469 | 21.469 | 21.469 | 0.0 | 97.19 Neigh | 0.19345 | 0.19345 | 0.19345 | 0.0 | 0.88 Comm | 0.12657 | 0.12657 | 0.12657 | 0.0 | 0.57 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.00 Other | | 0.2983 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134611 ave 134611 max 134611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134611 Ave neighs/atom = 1160.44 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 : 356640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356640 -19.645988 -19.645988 15.938293 -2.3414626 1.3141717 48.842169 -19.645988 0 356700 -19.647264 -19.647264 0.22473602 0.27957704 0.29226679 0.10236422 -19.647264 0 356800 -19.647306 -19.647306 -0.20212175 0.043849902 -0.31686931 -0.33334584 -19.647306 0 356900 -19.647308 -19.647308 -0.16654841 0.0039437028 -0.32841176 -0.17517717 -19.647308 0 357000 -19.647308 -19.647308 -0.090759446 -0.053340189 -0.10805749 -0.11088066 -19.647308 0 357100 -19.647308 -19.647308 -0.013093894 -0.023246674 0.0015166827 -0.017551692 -19.647308 0 357200 -19.647308 -19.647308 -0.0057548882 -0.010636404 -0.0041097699 -0.0025184904 -19.647308 0 357300 -19.647308 -19.647308 -0.0012165557 -0.0017529831 -0.00073148565 -0.0011651984 -19.647308 0 357400 -19.647308 -19.647308 0.00038206245 -0.00056671653 0.0014740342 0.0002388697 -19.647308 0 357500 -19.647308 -19.647308 4.932723e-05 -9.2298386e-05 8.3938402e-05 0.00015634167 -19.647308 0 357537 -19.647308 -19.647308 1.9257556e-06 -2.0745652e-05 2.1750284e-05 4.7726344e-06 -19.647308 0 Loop time of 27.7968 on 1 procs for 897 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6459879761 -19.6473082028 -19.6473082028 Force two-norm initial, final = 0.208957 1.57772e-07 Force max component initial, final = 0.205276 9.14533e-08 Final line search alpha, max atom move = 1 9.14533e-08 Iterations, force evaluations = 897 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.087 | 27.087 | 27.087 | 0.0 | 97.45 Neigh | 0.13806 | 0.13806 | 0.13806 | 0.0 | 0.50 Comm | 0.16209 | 0.16209 | 0.16209 | 0.0 | 0.58 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.0013542 | 0.0013542 | 0.0013542 | 0.0 | 0.00 Other | | 0.4083 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134438 ave 134438 max 134438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134438 Ave neighs/atom = 1158.95 Neighbor list builds = 45 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357537 -19.635969 -19.635969 14.026555 -2.7298456 1.2828618 43.52665 -19.635969 0 357600 -19.636988 -19.636988 -0.55585622 -0.92868366 -0.33416573 -0.40471926 -19.636988 0 357700 -19.637018 -19.637018 -0.13160509 0.025252176 -0.23291233 -0.18715512 -19.637018 0 357800 -19.637018 -19.637018 -0.036849038 0.0040678603 -0.041360413 -0.07325456 -19.637018 0 357900 -19.637019 -19.637019 -0.022788029 -0.023034525 -0.025590418 -0.019739144 -19.637019 0 358000 -19.637019 -19.637019 0.0086709695 -0.0056501327 -0.00087099643 0.032534038 -19.637019 0 358100 -19.637019 -19.637019 0.0076406213 0.015507863 0.012698549 -0.0052845489 -19.637019 0 358200 -19.637019 -19.637019 -0.0040267398 -0.0035534347 -0.0031815295 -0.0053452551 -19.637019 0 358300 -19.637019 -19.637019 -0.00022919916 -0.00081386283 0.0002573559 -0.00013109054 -19.637019 0 358400 -19.637019 -19.637019 -0.001217108 -0.004673413 0.0021057276 -0.0010836387 -19.637019 0 358467 -19.637019 -19.637019 0.00012578065 -0.0013272187 0.001261336 0.00044322461 -19.637019 0 Loop time of 25.7058 on 1 procs for 930 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6359686955 -19.6370186396 -19.6370186396 Force two-norm initial, final = 0.1864 8.19636e-06 Force max component initial, final = 0.183027 5.5838e-06 Final line search alpha, max atom move = 1 5.5838e-06 Iterations, force evaluations = 930 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.011 | 25.011 | 25.011 | 0.0 | 97.30 Neigh | 0.21327 | 0.21327 | 0.21327 | 0.0 | 0.83 Comm | 0.13017 | 0.13017 | 0.13017 | 0.0 | 0.51 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0013742 | 0.0013742 | 0.0013742 | 0.0 | 0.01 Other | | 0.3497 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134366 ave 134366 max 134366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134366 Ave neighs/atom = 1158.33 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 : 358467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358467 -19.627515 -19.627515 11.894255 -2.7680716 1.1694386 37.281399 -19.627515 0 358500 -19.62824 -19.62824 0.29595651 -1.1370326 0.46665431 1.5582478 -19.62824 0 358600 -19.628288 -19.628288 0.31698971 -0.066109885 0.63018411 0.3868949 -19.628288 0 358700 -19.62829 -19.62829 0.046325032 0.11599906 -0.024143404 0.047119439 -19.62829 0 358800 -19.628291 -19.628291 0.065352718 0.06919721 0.096075802 0.030785141 -19.628291 0 358900 -19.628292 -19.628292 0.011779194 0.014726638 0.012135644 0.0084752996 -19.628292 0 359000 -19.628292 -19.628292 0.038375081 0.045538872 0.057508594 0.012077778 -19.628292 0 359100 -19.628292 -19.628292 0.017529794 0.0050270229 0.019543189 0.028019168 -19.628292 0 359200 -19.628292 -19.628292 0.00065599307 0.00021417957 0.00023109597 0.0015227037 -19.628292 0 359300 -19.628292 -19.628292 -0.00033226104 -0.00052781563 -0.00020246092 -0.00026650657 -19.628292 0 359400 -19.628292 -19.628292 0.00011100954 0.00016447355 4.8762899e-05 0.00011979217 -19.628292 0 359500 -19.628292 -19.628292 -4.8304431e-05 -8.4025649e-05 5.5365534e-07 -6.1441299e-05 -19.628292 0 359524 -19.628292 -19.628292 2.6590678e-08 4.4460909e-07 6.5579543e-08 -4.304166e-07 -19.628292 0 Loop time of 32.2912 on 1 procs for 1057 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 = -19.6275148027 -19.6282920205 -19.6282920205 Force two-norm initial, final = 0.159812 9.37439e-08 Force max component initial, final = 0.156837 2.26264e-08 Final line search alpha, max atom move = 0.5 1.13132e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.585 | 31.585 | 31.585 | 0.0 | 97.81 Neigh | 0.11006 | 0.11006 | 0.11006 | 0.0 | 0.34 Comm | 0.16865 | 0.16865 | 0.16865 | 0.0 | 0.52 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.0016153 | 0.0016153 | 0.0016153 | 0.0 | 0.01 Other | | 0.4253 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134374 ave 134374 max 134374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134374 Ave neighs/atom = 1158.4 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 : 359524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359524 -19.620615 -19.620615 9.6921801 -2.569546 0.96642504 30.679661 -19.620615 0 359600 -19.621143 -19.621143 1.7201812 0.64303572 1.7683375 2.7491705 -19.621143 0 359700 -19.621149 -19.621149 -0.15725145 -0.12255504 -0.14142162 -0.2077777 -19.621149 0 359800 -19.621149 -19.621149 0.072031014 0.028480502 0.10935474 0.078257797 -19.621149 0 359900 -19.62115 -19.62115 0.0069391437 -0.013071276 0.032510096 0.0013786114 -19.62115 0 360000 -19.62115 -19.62115 0.00047298562 0.00034521331 0.00080786195 0.0002658816 -19.62115 0 360100 -19.62115 -19.62115 0.0022057724 0.0025485101 0.002929899 0.001138908 -19.62115 0 360200 -19.62115 -19.62115 0.00025043171 0.00025507668 0.00031122226 0.00018499618 -19.62115 0 360230 -19.62115 -19.62115 -7.1198916e-08 3.4131278e-08 -2.040223e-07 -4.3705728e-08 -19.62115 0 Loop time of 21.1525 on 1 procs for 706 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6206151797 -19.621149528 -19.621149528 Force two-norm initial, final = 0.131635 1.28268e-07 Force max component initial, final = 0.129116 2.50133e-08 Final line search alpha, max atom move = 0.5 1.25067e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.668 | 20.668 | 20.668 | 0.0 | 97.71 Neigh | 0.063198 | 0.063198 | 0.063198 | 0.0 | 0.30 Comm | 0.092682 | 0.092682 | 0.092682 | 0.0 | 0.44 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.01 Other | | 0.3272 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134330 ave 134330 max 134330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134330 Ave neighs/atom = 1158.02 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 : 360230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360230 -19.615225 -19.615225 7.5773309 -2.1592022 0.78762995 24.103565 -19.615225 0 360300 -19.615555 -19.615555 -0.61079837 -0.58560582 0.18687037 -1.4336597 -19.615555 0 360400 -19.61556 -19.61556 -0.035167643 -0.045451132 -0.019116783 -0.040935013 -19.61556 0 360500 -19.61556 -19.61556 -0.019141805 -0.024280948 -0.019154442 -0.013990026 -19.61556 0 360600 -19.615561 -19.615561 -0.000129925 0.0017644791 -0.00069062209 -0.001463632 -19.615561 0 360700 -19.615561 -19.615561 -7.5215513e-05 -6.9592344e-05 -0.00013942823 -1.6625966e-05 -19.615561 0 360725 -19.615561 -19.615561 9.463928e-05 -0.00025962101 0.00013271793 0.00041082092 -19.615561 0 Loop time of 14.7355 on 1 procs for 495 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6152248939 -19.6155605137 -19.6155605137 Force two-norm initial, final = 0.103491 2.82398e-06 Force max component initial, final = 0.101475 1.72954e-06 Final line search alpha, max atom move = 1 1.72954e-06 Iterations, force evaluations = 495 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.349 | 14.349 | 14.349 | 0.0 | 97.38 Neigh | 0.072495 | 0.072495 | 0.072495 | 0.0 | 0.49 Comm | 0.096136 | 0.096136 | 0.096136 | 0.0 | 0.65 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.01 Other | | 0.217 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134345 ave 134345 max 134345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134345 Ave neighs/atom = 1158.15 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 : 360725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360725 -19.611293 -19.611293 5.4941593 -1.668738 0.57258493 17.578631 -19.611293 0 360800 -19.611476 -19.611476 -0.061097407 -0.041834846 -0.014852009 -0.12660537 -19.611476 0 360900 -19.611477 -19.611477 0.0202117 0.022919731 0.0040122585 0.03370311 -19.611477 0 361000 -19.611477 -19.611477 -0.00074187474 -0.04738323 -0.01871303 0.063870635 -19.611477 0 361100 -19.611477 -19.611477 -0.0048459107 -0.0056348775 -0.0041418049 -0.0047610497 -19.611477 0 361200 -19.611477 -19.611477 -0.00010006874 -3.0051531e-05 -0.00065740101 0.00038724632 -19.611477 0 361300 -19.611477 -19.611477 2.8542438e-06 -3.7787053e-06 8.6340919e-06 3.7073449e-06 -19.611477 0 361400 -19.611477 -19.611477 1.4934736e-06 1.5148199e-06 8.1558058e-07 2.1500203e-06 -19.611477 0 361431 -19.611477 -19.611477 -2.3544804e-09 -1.5897881e-09 -2.8670485e-09 -2.6066044e-09 -19.611477 0 Loop time of 19.9028 on 1 procs for 706 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6112931574 -19.6114774307 -19.6114774307 Force two-norm initial, final = 0.075539 2.57616e-09 Force max component initial, final = 0.0740252 6.30015e-10 Final line search alpha, max atom move = 0.5 3.15008e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.423 | 19.423 | 19.423 | 0.0 | 97.59 Neigh | 0.07202 | 0.07202 | 0.07202 | 0.0 | 0.36 Comm | 0.08309 | 0.08309 | 0.08309 | 0.0 | 0.42 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.01 Other | | 0.3236 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134322 ave 134322 max 134322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134322 Ave neighs/atom = 1157.95 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 : 361431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361431 -19.608774 -19.608774 3.5190222 -1.0731247 0.36991338 11.260278 -19.608774 0 361500 -19.608853 -19.608853 -0.044193424 -0.046444363 -0.081591997 -0.0045439108 -19.608853 0 361600 -19.608854 -19.608854 -0.03486269 -0.074490327 0.022290845 -0.052388587 -19.608854 0 361700 -19.608854 -19.608854 -0.15015149 -0.17669218 -0.060913755 -0.21284853 -19.608854 0 361800 -19.608855 -19.608855 -0.004906058 -0.014061948 -0.015621627 0.014965401 -19.608855 0 361900 -19.608855 -19.608855 0.0073916943 0.0046468104 0.0096763688 0.0078519038 -19.608855 0 362000 -19.608855 -19.608855 0.010712278 0.024473609 0.0044792282 0.0031839981 -19.608855 0 362100 -19.608855 -19.608855 0.0005048453 0.0031620139 0.0024122025 -0.0040596805 -19.608855 0 362200 -19.608855 -19.608855 -1.2797947e-05 -1.9201553e-05 -2.3231364e-06 -1.686915e-05 -19.608855 0 362300 -19.608855 -19.608855 -6.7885972e-07 -2.4466745e-06 3.3503424e-07 7.5061068e-08 -19.608855 0 362400 -19.608855 -19.608855 3.9369612e-07 2.5059695e-07 2.0597163e-07 7.2451979e-07 -19.608855 0 362500 -19.608855 -19.608855 -2.3146265e-08 -2.4615297e-08 -2.3597034e-08 -2.1226463e-08 -19.608855 0 362600 -19.608855 -19.608855 -7.3074492e-10 -3.235144e-09 -1.5125987e-09 2.5555079e-09 -19.608855 0 362670 -19.608855 -19.608855 9.3598098e-10 1.5251433e-09 5.7679738e-10 7.0600223e-10 -19.608855 0 Loop time of 37.2416 on 1 procs for 1239 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6087742216 -19.6088548501 -19.6088548501 Force two-norm initial, final = 0.0484289 9.05777e-12 Force max component initial, final = 0.0474275 6.42471e-12 Final line search alpha, max atom move = 1 6.42471e-12 Iterations, force evaluations = 1239 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.49 | 36.49 | 36.49 | 0.0 | 97.98 Neigh | 0.022171 | 0.022171 | 0.022171 | 0.0 | 0.06 Comm | 0.22338 | 0.22338 | 0.22338 | 0.0 | 0.60 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.0019028 | 0.0019028 | 0.0019028 | 0.0 | 0.01 Other | | 0.504 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134317 ave 134317 max 134317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134317 Ave neighs/atom = 1157.91 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 : 362670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362670 -19.607638 -19.607638 1.5945105 -0.49106936 0.15863813 5.1159628 -19.607638 0 362700 -19.607658 -19.607658 0.079720228 0.13178085 0.074768083 0.032611751 -19.607658 0 362800 -19.60766 -19.60766 -0.19875205 -0.19172293 -0.2986332 -0.10590001 -19.60766 0 362900 -19.60766 -19.60766 -0.033234868 -0.059066234 -0.039602515 -0.0010358546 -19.60766 0 363000 -19.60766 -19.60766 -0.0036198124 -0.009622046 -0.0070177534 0.0057803623 -19.60766 0 363100 -19.60766 -19.60766 0.00065755504 0.00023632015 0.0013061288 0.00043021617 -19.60766 0 363200 -19.60766 -19.60766 -8.7852802e-05 0.00014942446 -1.7005544e-05 -0.00039597733 -19.60766 0 363289 -19.60766 -19.60766 3.6918842e-05 5.8129502e-05 4.02516e-05 1.2375424e-05 -19.60766 0 Loop time of 19.1744 on 1 procs for 619 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6076377195 -19.6076598487 -19.6076598487 Force two-norm initial, final = 0.0221107 3.03297e-07 Force max component initial, final = 0.0215509 2.44886e-07 Final line search alpha, max atom move = 1 2.44886e-07 Iterations, force evaluations = 619 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.719 | 18.719 | 18.719 | 0.0 | 97.62 Neigh | 0.023989 | 0.023989 | 0.023989 | 0.0 | 0.13 Comm | 0.079328 | 0.079328 | 0.079328 | 0.0 | 0.41 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.01 Other | | 0.3509 | | | 1.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134293 ave 134293 max 134293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134293 Ave neighs/atom = 1157.7 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 : 363289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363289 -19.607868 -19.607868 -0.26095918 0.11830317 -0.041634571 -0.85954614 -19.607868 0 363300 -19.607874 -19.607874 0.16005461 0.3421579 0.17782298 -0.039817044 -19.607874 0 363400 -19.607875 -19.607875 -0.058766978 -0.024772356 -0.096553386 -0.054975192 -19.607875 0 363500 -19.607875 -19.607875 -0.033824842 -0.082844783 0.012036748 -0.03066649 -19.607875 0 363600 -19.607875 -19.607875 0.0023139039 -0.015999688 0.026957579 -0.0040161794 -19.607875 0 363700 -19.607875 -19.607875 0.0010905823 -0.0017120163 0.012418611 -0.0074348481 -19.607875 0 363800 -19.607875 -19.607875 -0.00070750406 -0.00071767066 -0.0011625388 -0.00024230271 -19.607875 0 363900 -19.607875 -19.607875 4.0488718e-05 -0.00036839211 0.00036461643 0.00012524183 -19.607875 0 364000 -19.607875 -19.607875 1.9948751e-06 -6.317329e-05 4.1816233e-05 2.7341683e-05 -19.607875 0 364005 -19.607875 -19.607875 6.5255371e-07 6.6536234e-07 2.039612e-06 -7.4731321e-07 -19.607875 0 Loop time of 19.5046 on 1 procs for 716 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6078683151 -19.6078754434 -19.6078754434 Force two-norm initial, final = 0.00442 3.17498e-07 Force max component initial, final = 0.00362104 7.53528e-08 Final line search alpha, max atom move = 0.5 3.76764e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.092 | 19.092 | 19.092 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13891 | 0.13891 | 0.13891 | 0.0 | 0.71 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.01 Other | | 0.2725 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134317 ave 134317 max 134317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134317 Ave neighs/atom = 1157.91 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 : 364005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364005 -19.60947 -19.60947 -2.1136513 0.65161457 -0.25062589 -6.7419425 -19.60947 0 364100 -19.609504 -19.609504 -0.096551847 -0.33113577 -0.10784283 0.14932306 -19.609504 0 364200 -19.609505 -19.609505 -0.11458094 -0.033026234 -0.26644826 -0.044268312 -19.609505 0 364300 -19.609505 -19.609505 0.0016782769 0.0019623906 0.0015946513 0.0014777888 -19.609505 0 364400 -19.609505 -19.609505 0.00021837824 0.00043682035 -0.00017365113 0.00039196549 -19.609505 0 364500 -19.609505 -19.609505 -0.0010239886 -0.0008177917 -0.0020862735 -0.00016790069 -19.609505 0 364600 -19.609505 -19.609505 0.00010375869 0.00021290219 0.00024601952 -0.00014764566 -19.609505 0 364700 -19.609505 -19.609505 0.0001157415 0.00022097417 0.00010277372 2.3476615e-05 -19.609505 0 364717 -19.609505 -19.609505 -1.008337e-06 -1.0585734e-06 -1.1226727e-06 -8.4376503e-07 -19.609505 0 Loop time of 21.5807 on 1 procs for 712 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6094703522 -19.6095047217 -19.6095047217 Force two-norm initial, final = 0.029054 3.55383e-08 Force max component initial, final = 0.0284018 9.48315e-09 Final line search alpha, max atom move = 0.5 4.74157e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.057 | 21.057 | 21.057 | 0.0 | 97.57 Neigh | 0.069526 | 0.069526 | 0.069526 | 0.0 | 0.32 Comm | 0.10656 | 0.10656 | 0.10656 | 0.0 | 0.49 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.00 Modify | 0.0012305 | 0.0012305 | 0.0012305 | 0.0 | 0.01 Other | | 0.3463 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134304 ave 134304 max 134304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134304 Ave neighs/atom = 1157.79 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 : 364717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364717 -19.612467 -19.612467 -3.8662576 1.2013188 -0.43099039 -12.369101 -19.612467 0 364800 -19.612568 -19.612568 0.0021427578 -0.046730177 -0.030785156 0.083943607 -19.612568 0 364900 -19.612569 -19.612569 0.016416024 -0.0073807635 -0.051325274 0.10795411 -19.612569 0 365000 -19.612569 -19.612569 0.060356724 0.08694101 0.089107882 0.0050212807 -19.612569 0 365100 -19.612569 -19.612569 -0.14428117 0.015405459 -0.20622741 -0.24202157 -19.612569 0 365200 -19.612569 -19.612569 0.012121994 0.014534686 -0.023856679 0.045687975 -19.612569 0 365300 -19.612569 -19.612569 0.0048467547 0.013394843 -0.0045131518 0.0056585724 -19.612569 0 365400 -19.612569 -19.612569 0.0017004772 0.0040596164 0.00084330421 0.00019851098 -19.612569 0 365500 -19.612569 -19.612569 0.00011695359 0.00015608251 6.571204e-05 0.00012906621 -19.612569 0 365517 -19.612569 -19.612569 -2.3438791e-05 3.9841192e-05 -4.2104935e-05 -6.8052629e-05 -19.612569 0 Loop time of 24.9408 on 1 procs for 800 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6124665894 -19.6125691836 -19.6125691836 Force two-norm initial, final = 0.0531875 3.94969e-07 Force max component initial, final = 0.052103 2.86661e-07 Final line search alpha, max atom move = 1 2.86661e-07 Iterations, force evaluations = 800 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.399 | 24.399 | 24.399 | 0.0 | 97.83 Neigh | 0.020707 | 0.020707 | 0.020707 | 0.0 | 0.08 Comm | 0.14492 | 0.14492 | 0.14492 | 0.0 | 0.58 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.00191 | 0.00191 | 0.00191 | 0.0 | 0.01 Other | | 0.3735 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134280 ave 134280 max 134280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134280 Ave neighs/atom = 1157.59 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 : 365517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365517 -19.616894 -19.616894 -5.6112154 1.6510252 -0.57950459 -17.905167 -19.616894 0 365600 -19.617104 -19.617104 0.26378488 0.029911774 0.28330712 0.47813574 -19.617104 0 365700 -19.617105 -19.617105 -0.025790919 -0.088274461 0.018455611 -0.0075539062 -19.617105 0 365800 -19.617106 -19.617106 -0.046379303 -0.18758765 0.0088719483 0.039577792 -19.617106 0 365900 -19.617106 -19.617106 0.012458803 0.023367151 0.02658447 -0.012575211 -19.617106 0 366000 -19.617106 -19.617106 0.0022333165 0.0013015177 0.0025452649 0.0028531669 -19.617106 0 366100 -19.617106 -19.617106 3.7822341e-05 -3.2597445e-05 -2.2767428e-06 0.00014834121 -19.617106 0 366200 -19.617106 -19.617106 -5.6047766e-07 3.554643e-06 -1.1085947e-05 5.8498707e-06 -19.617106 0 366223 -19.617106 -19.617106 -1.7506689e-08 -1.1590319e-07 -1.4088717e-07 2.042703e-07 -19.617106 0 Loop time of 19.9022 on 1 procs for 706 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6168938704 -19.6171058367 -19.6171058367 Force two-norm initial, final = 0.0769115 1.94847e-08 Force max component initial, final = 0.0754113 3.74585e-09 Final line search alpha, max atom move = 0.5 1.87292e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.302 | 19.302 | 19.302 | 0.0 | 96.98 Neigh | 0.070235 | 0.070235 | 0.070235 | 0.0 | 0.35 Comm | 0.14962 | 0.14962 | 0.14962 | 0.0 | 0.75 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0020888 | 0.0020888 | 0.0020888 | 0.0 | 0.01 Other | | 0.3779 | | | 1.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134365 ave 134365 max 134365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134365 Ave neighs/atom = 1158.32 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 : 366223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366223 -19.622801 -19.622801 -7.3636721 1.993239 -0.76486664 -23.319389 -19.622801 0 366300 -19.62315 -19.62315 -1.3106368 -1.5041965 -1.1660354 -1.2616786 -19.62315 0 366400 -19.623161 -19.623161 -0.57059941 -0.56318644 -0.30411993 -0.84449185 -19.623161 0 366500 -19.623162 -19.623162 0.0094997777 0.14923856 0.019254098 -0.13999333 -19.623162 0 366600 -19.623163 -19.623163 -0.18825351 -0.15808992 -0.32116943 -0.085501181 -19.623163 0 366700 -19.623163 -19.623163 -0.030161149 -0.069981691 -0.0047192592 -0.015782498 -19.623163 0 366800 -19.623163 -19.623163 -0.00081232611 -0.0030301904 -0.00079319807 0.0013864101 -19.623163 0 366900 -19.623163 -19.623163 -6.5382808e-05 0.0001660247 -0.00061206079 0.00024988767 -19.623163 0 366977 -19.623163 -19.623163 1.519315e-05 8.3284878e-06 -1.7090124e-05 5.4341087e-05 -19.623163 0 Loop time of 24.2029 on 1 procs for 754 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6228011318 -19.6231629393 -19.6231629393 Force two-norm initial, final = 0.100085 3.27677e-07 Force max component initial, final = 0.0981927 2.28818e-07 Final line search alpha, max atom move = 1 2.28818e-07 Iterations, force evaluations = 754 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.216 | 23.216 | 23.216 | 0.0 | 95.92 Neigh | 0.20491 | 0.20491 | 0.20491 | 0.0 | 0.85 Comm | 0.28056 | 0.28056 | 0.28056 | 0.0 | 1.16 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.0026305 | 0.0026305 | 0.0026305 | 0.0 | 0.01 Other | | 0.498 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134393 ave 134393 max 134393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134393 Ave neighs/atom = 1158.56 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 : 366977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366977 -19.630236 -19.630236 -9.0593737 2.2418131 -0.91955098 -28.500383 -19.630236 0 367000 -19.630696 -19.630696 -0.19495971 -1.8061048 0.71045002 0.51077562 -19.630696 0 367100 -19.630783 -19.630783 0.15578592 0.22712261 0.14463033 0.095604813 -19.630783 0 367200 -19.630785 -19.630785 0.066733797 -0.045675889 0.077318343 0.16855894 -19.630785 0 367300 -19.630786 -19.630786 0.0051955615 0.0022437257 -0.0076506539 0.020993613 -19.630786 0 367400 -19.630786 -19.630786 0.0013328716 0.0035625394 -0.00038972444 0.00082579992 -19.630786 0 367500 -19.630786 -19.630786 0.00032554985 -0.0015495601 0.0015879476 0.00093826199 -19.630786 0 367600 -19.630786 -19.630786 7.0317705e-06 6.6883381e-05 -5.7196147e-06 -4.0068455e-05 -19.630786 0 367700 -19.630786 -19.630786 4.2304661e-07 6.4814825e-07 -2.2509706e-08 6.435013e-07 -19.630786 0 367760 -19.630786 -19.630786 1.667786e-08 -2.2603869e-08 7.1062776e-08 1.5746721e-09 -19.630786 0 Loop time of 30.9272 on 1 procs for 783 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6302361932 -19.63078565 -19.63078565 Force two-norm initial, final = 0.122236 1.01594e-09 Force max component initial, final = 0.119974 2.99047e-10 Final line search alpha, max atom move = 0.5 1.49524e-10 Iterations, force evaluations = 783 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.538 | 29.538 | 29.538 | 0.0 | 95.51 Neigh | 0.29696 | 0.29696 | 0.29696 | 0.0 | 0.96 Comm | 0.38243 | 0.38243 | 0.38243 | 0.0 | 1.24 Output | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.00 Modify | 0.0030501 | 0.0030501 | 0.0030501 | 0.0 | 0.01 Other | | 0.7064 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134407 ave 134407 max 134407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134407 Ave neighs/atom = 1158.68 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367760 -19.639226 -19.639226 -10.737434 2.2765927 -1.0319413 -33.456953 -19.639226 0 367800 -19.639951 -19.639951 0.31773672 0.119763 0.37878244 0.45466472 -19.639951 0 367900 -19.639992 -19.639992 0.35179149 0.7486687 0.5303848 -0.22367902 -19.639992 0 368000 -19.639994 -19.639994 0.031736947 -0.044773292 0.066702899 0.073281235 -19.639994 0 368100 -19.639995 -19.639995 -0.026849685 -0.010985803 -0.084251723 0.014688469 -19.639995 0 368200 -19.639995 -19.639995 -0.017952299 -0.023659961 -0.010738035 -0.019458899 -19.639995 0 368300 -19.639995 -19.639995 0.0019770547 0.00059241323 0.0035933189 0.001745432 -19.639995 0 368400 -19.639995 -19.639995 7.8137033e-06 8.3534914e-06 -1.0264772e-05 2.5352391e-05 -19.639995 0 368500 -19.639995 -19.639995 4.9207808e-06 3.2328034e-05 -4.543683e-05 2.7871138e-05 -19.639995 0 368600 -19.639995 -19.639995 -7.5708446e-07 2.3705163e-06 -7.6466531e-07 -3.8771044e-06 -19.639995 0 368700 -19.639995 -19.639995 -3.7874242e-08 -6.7303241e-08 -4.9973862e-10 -4.5819747e-08 -19.639995 0 368738 -19.639995 -19.639995 -4.6595862e-08 -1.6360492e-07 -2.2155627e-09 2.6032899e-08 -19.639995 0 Loop time of 30.1964 on 1 procs for 978 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6392262526 -19.6399948305 -19.6399948305 Force two-norm initial, final = 0.14335 6.98222e-10 Force max component initial, final = 0.140788 6.8813e-10 Final line search alpha, max atom move = 1 6.8813e-10 Iterations, force evaluations = 978 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.916 | 28.916 | 28.916 | 0.0 | 95.76 Neigh | 0.23324 | 0.23324 | 0.23324 | 0.0 | 0.77 Comm | 0.38103 | 0.38103 | 0.38103 | 0.0 | 1.26 Output | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.00 Modify | 0.019624 | 0.019624 | 0.019624 | 0.0 | 0.06 Other | | 0.645 | | | 2.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134415 ave 134415 max 134415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134415 Ave neighs/atom = 1158.75 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368738 -19.649739 -19.649739 -12.255672 2.1092913 -1.0982427 -37.778064 -19.649739 0 368800 -19.650695 -19.650695 1.2736813 2.7734561 0.30414723 0.7434407 -19.650695 0 368900 -19.650738 -19.650738 -0.077986984 -0.290194 -0.039553666 0.095786713 -19.650738 0 369000 -19.650739 -19.650739 -0.058793431 -0.06122854 -0.0090624626 -0.10608929 -19.650739 0 369100 -19.65074 -19.65074 0.031220031 -0.055220581 0.079737746 0.069142928 -19.65074 0 369200 -19.65074 -19.65074 0.030805999 0.024696775 0.025250386 0.042470835 -19.65074 0 369300 -19.65074 -19.65074 -0.017901797 -0.014903334 -0.015309448 -0.023492608 -19.65074 0 369400 -19.65074 -19.65074 0.0080633855 0.007032985 0.007207786 0.0099493854 -19.65074 0 369500 -19.65074 -19.65074 -8.4102772e-05 0.0030085123 -0.0025281352 -0.00073268537 -19.65074 0 369600 -19.65074 -19.65074 0.0056597108 0.0038771411 0.0077941163 0.005307875 -19.65074 0 369700 -19.65074 -19.65074 -0.00016557966 -0.00044866219 0.00010235306 -0.00015042983 -19.65074 0 369790 -19.65074 -19.65074 -0.00030089081 -0.0003744428 -0.00014017124 -0.00038805838 -19.65074 0 Loop time of 34.0718 on 1 procs for 1052 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6497389457 -19.6507403396 -19.6507403396 Force two-norm initial, final = 0.161721 2.35044e-06 Force max component initial, final = 0.158905 1.63232e-06 Final line search alpha, max atom move = 1 1.63232e-06 Iterations, force evaluations = 1052 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.768 | 32.768 | 32.768 | 0.0 | 96.17 Neigh | 0.20728 | 0.20728 | 0.20728 | 0.0 | 0.61 Comm | 0.36851 | 0.36851 | 0.36851 | 0.0 | 1.08 Output | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.00 Modify | 0.0039232 | 0.0039232 | 0.0039232 | 0.0 | 0.01 Other | | 0.7229 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134488 ave 134488 max 134488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134488 Ave neighs/atom = 1159.38 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 : 369790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369790 -19.661622 -19.661622 -13.535821 1.6699118 -1.0527155 -41.22466 -19.661622 0 369800 -19.662481 -19.662481 -20.400731 -12.237475 -12.38147 -36.583248 -19.662481 0 369900 -19.662826 -19.662826 -0.20432825 -0.16748726 -0.23126134 -0.21423615 -19.662826 0 370000 -19.662838 -19.662838 0.0064507025 0.020374644 0.0074483452 -0.0084708818 -19.662838 0 370100 -19.662838 -19.662838 -0.013390076 0.049982616 0.0039562496 -0.094109092 -19.662838 0 370200 -19.662838 -19.662838 -0.0024780279 -0.0014200331 -0.0063843839 0.00037033337 -19.662838 0 370300 -19.662838 -19.662838 0.00053670628 -0.00088402584 0.00087927525 0.0016148694 -19.662838 0 370400 -19.662838 -19.662838 0.0025843877 0.0023653313 0.0016485423 0.0037392895 -19.662838 0 370496 -19.662838 -19.662838 -1.8418348e-07 5.3003625e-08 -5.7888067e-07 -2.6673406e-08 -19.662838 0 Loop time of 20.6315 on 1 procs for 706 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 = -19.6616222374 -19.6628378093 -19.6628378093 Force two-norm initial, final = 0.176308 9.1746e-08 Force max component initial, final = 0.173321 2.20618e-08 Final line search alpha, max atom move = 0.5 1.10309e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.788 | 19.788 | 19.788 | 0.0 | 95.91 Neigh | 0.15988 | 0.15988 | 0.15988 | 0.0 | 0.77 Comm | 0.24276 | 0.24276 | 0.24276 | 0.0 | 1.18 Output | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.00 Modify | 0.0028124 | 0.0028124 | 0.0028124 | 0.0 | 0.01 Other | | 0.4378 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134553 ave 134553 max 134553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134553 Ave neighs/atom = 1159.94 Neighbor list builds = 53 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370496 -19.674502 -19.674502 -14.307911 0.96737121 -0.82984458 -43.061259 -19.674502 0 370500 -19.674949 -19.674949 0.72905906 23.182037 30.934204 -51.929064 -19.674949 0 370600 -19.675826 -19.675826 -0.24014167 0.46903884 -1.3591325 0.1696687 -19.675826 0 370700 -19.675855 -19.675855 0.088024449 0.16760145 0.15084644 -0.054374541 -19.675855 0 370800 -19.675855 -19.675855 -0.0081346966 -0.016386508 -0.0075348058 -0.00048277636 -19.675855 0 370843 -19.675855 -19.675855 9.4680365e-05 -0.00018651642 0.00015959076 0.00031096676 -19.675855 0 Loop time of 10.8516 on 1 procs for 347 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6745021741 -19.6758551922 -19.6758551922 Force two-norm initial, final = 0.18402 4.39765e-06 Force max component initial, final = 0.180951 1.37791e-06 Final line search alpha, max atom move = 1 1.37791e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.249 | 10.249 | 10.249 | 0.0 | 94.44 Neigh | 0.21638 | 0.21638 | 0.21638 | 0.0 | 1.99 Comm | 0.16284 | 0.16284 | 0.16284 | 0.0 | 1.50 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.0012512 | 0.0012512 | 0.0012512 | 0.0 | 0.01 Other | | 0.2222 | | | 2.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134680 ave 134680 max 134680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134680 Ave neighs/atom = 1161.03 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370843 -19.687647 -19.687647 -14.316065 -0.17190529 -0.35337411 -42.422916 -19.687647 0 370900 -19.688943 -19.688943 0.1318501 0.088716864 0.22776636 0.07906706 -19.688943 0 371000 -19.68898 -19.68898 0.037101907 0.029029766 0.013462607 0.068813349 -19.68898 0 371100 -19.688981 -19.688981 0.00088446264 -0.0084045251 0.020698298 -0.0096403853 -19.688981 0 371200 -19.688981 -19.688981 -0.0049117929 -0.0033824962 -0.022982584 0.011629701 -19.688981 0 371300 -19.688981 -19.688981 -0.00081364184 0.0007492295 -0.0011888774 -0.0020012777 -19.688981 0 371400 -19.688981 -19.688981 0.00013784429 -0.0020489709 0.00073092347 0.0017315803 -19.688981 0 371419 -19.688981 -19.688981 0.0004179093 6.7548048e-05 0.00056937003 0.00061680983 -19.688981 0 Loop time of 24.215 on 1 procs for 576 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6876467073 -19.6889806148 -19.6889806148 Force two-norm initial, final = 0.181211 3.57914e-06 Force max component initial, final = 0.178175 2.59077e-06 Final line search alpha, max atom move = 1 2.59077e-06 Iterations, force evaluations = 576 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.205 | 23.205 | 23.205 | 0.0 | 95.83 Neigh | 0.23594 | 0.23594 | 0.23594 | 0.0 | 0.97 Comm | 0.25734 | 0.25734 | 0.25734 | 0.0 | 1.06 Output | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.00 Modify | 0.002346 | 0.002346 | 0.002346 | 0.0 | 0.01 Other | | 0.5142 | | | 2.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134710 ave 134710 max 134710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134710 Ave neighs/atom = 1161.29 Neighbor list builds = 49 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371419 -19.69984 -19.69984 -13.061851 -1.6211727 0.53349887 -38.097879 -19.69984 0 371500 -19.700901 -19.700901 0.09125675 -0.22862071 -0.34508184 0.84747281 -19.700901 0 371600 -19.700929 -19.700929 0.23194955 0.35307174 0.019462294 0.32331462 -19.700929 0 371700 -19.70093 -19.70093 0.066938307 0.061738832 0.17451325 -0.035437156 -19.70093 0 371800 -19.700931 -19.700931 0.14190244 0.11765116 0.11590076 0.1921554 -19.700931 0 371900 -19.700931 -19.700931 -0.025116202 -0.079563023 0.028851044 -0.024636628 -19.700931 0 372000 -19.700931 -19.700931 -0.0026777127 -0.0010555212 -0.0050745462 -0.0019030708 -19.700931 0 372100 -19.700931 -19.700931 -0.00028922834 -0.00036233713 9.5245317e-05 -0.00060059319 -19.700931 0 372153 -19.700931 -19.700931 -3.7182385e-06 -8.5856458e-06 1.5293702e-06 -4.0984399e-06 -19.700931 0 Loop time of 25.9644 on 1 procs for 734 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 = -19.6998398515 -19.7009314654 -19.7009314654 Force two-norm initial, final = 0.1629 9.5677e-08 Force max component initial, final = 0.15993 3.60219e-08 Final line search alpha, max atom move = 0.5 1.80109e-08 Iterations, force evaluations = 734 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.94 | 24.94 | 24.94 | 0.0 | 96.05 Neigh | 0.14261 | 0.14261 | 0.14261 | 0.0 | 0.55 Comm | 0.36489 | 0.36489 | 0.36489 | 0.0 | 1.41 Output | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.00 Modify | 0.0030041 | 0.0030041 | 0.0030041 | 0.0 | 0.01 Other | | 0.5138 | | | 1.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134717 ave 134717 max 134717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134717 Ave neighs/atom = 1161.35 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 : 372153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372153 -19.709415 -19.709415 -10.131006 -3.2360805 1.8877062 -29.044644 -19.709415 0 372200 -19.710022 -19.710022 -1.1030732 -0.38907425 -5.4195636 2.4994182 -19.710022 0 372300 -19.710065 -19.710065 2.5015436 1.191006 1.3206224 4.9930022 -19.710065 0 372400 -19.710073 -19.710073 0.008902622 -0.0330556 0.049136124 0.010627342 -19.710073 0 372500 -19.710073 -19.710073 -0.012429004 -0.006213932 -0.020275272 -0.010797808 -19.710073 0 372600 -19.710073 -19.710073 0.024995786 0.019071154 0.029733396 0.026182807 -19.710073 0 372700 -19.710073 -19.710073 0.0017620471 0.0051027207 0.0029607255 -0.0027773049 -19.710073 0 372800 -19.710073 -19.710073 -0.00040648609 -2.8251072e-05 0.00024159267 -0.0014327999 -19.710073 0 372900 -19.710073 -19.710073 -0.00071970421 7.1537464e-05 4.5975831e-05 -0.0022766259 -19.710073 0 373000 -19.710073 -19.710073 1.818288e-05 0.00022371101 0.0002613474 -0.00043050977 -19.710073 0 373100 -19.710073 -19.710073 8.6261544e-05 9.9355604e-05 9.7478401e-05 6.1950628e-05 -19.710073 0 373200 -19.710073 -19.710073 1.3785409e-05 -6.8285778e-06 -5.8461399e-06 5.4030944e-05 -19.710073 0 373208 -19.710073 -19.710073 -5.7338859e-07 -2.4704765e-06 -2.0189001e-06 2.7692108e-06 -19.710073 0 Loop time of 35.4946 on 1 procs for 1055 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7094153592 -19.7100734233 -19.7100734233 Force two-norm initial, final = 0.125149 5.97912e-08 Force max component initial, final = 0.121872 1.57101e-08 Final line search alpha, max atom move = 0.5 7.85504e-09 Iterations, force evaluations = 1055 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34 | 34 | 34 | 0.0 | 95.79 Neigh | 0.2177 | 0.2177 | 0.2177 | 0.0 | 0.61 Comm | 0.41932 | 0.41932 | 0.41932 | 0.0 | 1.18 Output | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.00 Modify | 0.0045977 | 0.0045977 | 0.0045977 | 0.0 | 0.01 Other | | 0.8525 | | | 2.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134854 ave 134854 max 134854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134854 Ave neighs/atom = 1162.53 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 : 373208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373208 -19.714686 -19.714686 -5.5315393 -4.8288433 3.6407449 -15.406519 -19.714686 0 373300 -19.714915 -19.714915 -1.1335142 -2.5671408 -0.50525589 -0.328146 -19.714915 0 373400 -19.714917 -19.714917 -0.027759281 0.01415953 0.093393326 -0.1908307 -19.714917 0 373500 -19.714918 -19.714918 -0.028105092 -0.18500474 -0.079030858 0.17972032 -19.714918 0 373600 -19.714919 -19.714919 -0.089183925 -0.17212257 0.10379136 -0.19922056 -19.714919 0 373700 -19.714919 -19.714919 0.0048587274 -0.0044142605 0.012476595 0.0065138475 -19.714919 0 373775 -19.714919 -19.714919 -0.0021219904 -0.00026843852 -0.0031784227 -0.00291911 -19.714919 0 Loop time of 16.7737 on 1 procs for 567 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7146861961 -19.7149190974 -19.7149190974 Force two-norm initial, final = 0.0708836 1.81482e-05 Force max component initial, final = 0.064625 1.33291e-05 Final line search alpha, max atom move = 1 1.33291e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.131 | 16.131 | 16.131 | 0.0 | 96.17 Neigh | 0.089413 | 0.089413 | 0.089413 | 0.0 | 0.53 Comm | 0.18857 | 0.18857 | 0.18857 | 0.0 | 1.12 Output | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.00 Modify | 0.0023103 | 0.0023103 | 0.0023103 | 0.0 | 0.01 Other | | 0.3616 | | | 2.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134909 ave 134909 max 134909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134909 Ave neighs/atom = 1163.01 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 : 373775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373775 -19.714779 -19.714779 0.037176644 -6.0665628 5.4065806 0.7715121 -19.714779 0 373800 -19.714836 -19.714836 -0.3260856 -0.55011754 -0.24833719 -0.17980207 -19.714836 0 373900 -19.714843 -19.714843 -0.11027552 0.19968648 -0.18118513 -0.34932793 -19.714843 0 374000 -19.714844 -19.714844 0.00096838712 0.0086370931 0.0023691919 -0.0081011236 -19.714844 0 374100 -19.714844 -19.714844 -5.3531444e-05 0.00028831499 -0.0049364832 0.0044875739 -19.714844 0 374200 -19.714844 -19.714844 -0.00055202306 -0.00068740094 -0.00067807277 -0.00029059549 -19.714844 0 374300 -19.714844 -19.714844 -2.0305427e-06 3.3917674e-06 1.2169341e-05 -2.1652737e-05 -19.714844 0 374400 -19.714844 -19.714844 1.372667e-06 7.3623152e-07 1.3647361e-06 2.0170333e-06 -19.714844 0 374409 -19.714844 -19.714844 2.173157e-06 8.7211082e-07 1.9722787e-06 3.6750815e-06 -19.714844 0 Loop time of 21.1297 on 1 procs for 634 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7147788478 -19.7148435214 -19.7148435214 Force two-norm initial, final = 0.0350862 2.26044e-08 Force max component initial, final = 0.0254428 1.54129e-08 Final line search alpha, max atom move = 1 1.54129e-08 Iterations, force evaluations = 634 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.48 | 20.48 | 20.48 | 0.0 | 96.92 Neigh | 0.029115 | 0.029115 | 0.029115 | 0.0 | 0.14 Comm | 0.20692 | 0.20692 | 0.20692 | 0.0 | 0.98 Output | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.00 Modify | 0.0026429 | 0.0026429 | 0.0026429 | 0.0 | 0.01 Other | | 0.4109 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134884 ave 134884 max 134884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134884 Ave neighs/atom = 1162.79 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 : 374409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374409 -19.710223 -19.710223 5.2789375 -6.7007641 6.7561961 15.781381 -19.710223 0 374500 -19.710424 -19.710424 0.052108023 0.10057516 0.045440137 0.010308776 -19.710424 0 374600 -19.710426 -19.710426 0.061041473 0.089490139 0.025973029 0.067661251 -19.710426 0 374700 -19.710427 -19.710427 0.0067384576 -0.043146241 0.022590898 0.040770716 -19.710427 0 374800 -19.710427 -19.710427 -0.065478265 -0.081420533 -0.051803569 -0.063210695 -19.710427 0 374900 -19.710427 -19.710427 0.00080599299 -0.0012000204 0.0030011295 0.00061686982 -19.710427 0 375000 -19.710427 -19.710427 -0.00026655369 -0.00022358087 -0.00037154198 -0.00020453821 -19.710427 0 375100 -19.710427 -19.710427 1.8266575e-05 3.4219e-05 6.9235984e-06 1.3657127e-05 -19.710427 0 375125 -19.710427 -19.710427 1.1270042e-08 1.8462451e-07 -5.4308578e-07 3.9227139e-07 -19.710427 0 Loop time of 21.5717 on 1 procs for 716 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.710222794 -19.7104265912 -19.7104265912 Force two-norm initial, final = 0.078583 2.61103e-08 Force max component initial, final = 0.0661862 4.64218e-09 Final line search alpha, max atom move = 0.5 2.32109e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.698 | 20.698 | 20.698 | 0.0 | 95.95 Neigh | 0.080123 | 0.080123 | 0.080123 | 0.0 | 0.37 Comm | 0.36615 | 0.36615 | 0.36615 | 0.0 | 1.70 Output | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.00 Modify | 0.002773 | 0.002773 | 0.002773 | 0.0 | 0.01 Other | | 0.4234 | | | 1.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134860 ave 134860 max 134860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134860 Ave neighs/atom = 1162.59 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 : 375125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375125 -19.702628 -19.702628 9.0560727 -6.831241 7.4160845 26.583375 -19.702628 0 375200 -19.703079 -19.703079 -0.36489287 -0.75371365 0.081338751 -0.42230371 -19.703079 0 375300 -19.70309 -19.70309 -0.05308534 -0.0089024247 -0.052959684 -0.097393911 -19.70309 0 375400 -19.70309 -19.70309 -0.00017070394 -0.00020565909 -0.0022222593 0.0019158066 -19.70309 0 375500 -19.703091 -19.703091 0.00016601896 0.0017219968 0.0014859256 -0.0027098656 -19.703091 0 375600 -19.703091 -19.703091 0.00062988934 0.00027188889 0.00059886555 0.0010189136 -19.703091 0 375700 -19.703091 -19.703091 -2.7684303e-05 -4.966552e-05 -3.0058982e-05 -3.3284074e-06 -19.703091 0 375800 -19.703091 -19.703091 -1.6601391e-06 -1.0872804e-06 5.319863e-06 -9.213e-06 -19.703091 0 375831 -19.703091 -19.703091 -1.5227008e-08 -1.4749886e-08 -1.0063812e-08 -2.0867325e-08 -19.703091 0 Loop time of 20.7764 on 1 procs for 706 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 = -19.7026279445 -19.7030905032 -19.7030905032 Force two-norm initial, final = 0.121223 4.52131e-09 Force max component initial, final = 0.111506 8.78559e-10 Final line search alpha, max atom move = 0.5 4.3928e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.063 | 20.063 | 20.063 | 0.0 | 96.57 Neigh | 0.12902 | 0.12902 | 0.12902 | 0.0 | 0.62 Comm | 0.20137 | 0.20137 | 0.20137 | 0.0 | 0.97 Output | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.00 Modify | 0.0025625 | 0.0025625 | 0.0025625 | 0.0 | 0.01 Other | | 0.3795 | | | 1.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134798 ave 134798 max 134798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134798 Ave neighs/atom = 1162.05 Neighbor list builds = 29 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 : 375831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375831 -19.69546 -19.69546 9.1489706 1.8689046 -0.44544907 26.023456 -19.69546 0 375900 -19.695875 -19.695875 0.16270261 0.035727289 -0.34623441 0.79861494 -19.695875 0 376000 -19.695881 -19.695881 0.50490691 0.54404238 0.45170504 0.51897332 -19.695881 0 376100 -19.695885 -19.695885 0.56831753 0.38635688 0.78871731 0.52987839 -19.695885 0 376200 -19.695885 -19.695885 0.012089758 0.014525228 -0.04820656 0.069950606 -19.695885 0 376300 -19.695885 -19.695885 0.0030143331 0.012459345 -0.016143669 0.012727323 -19.695885 0 376400 -19.695885 -19.695885 -0.0043108985 -0.00043768684 -0.0092335352 -0.0032614735 -19.695885 0 376500 -19.695885 -19.695885 0.00031706389 -0.0003254392 0.00026199124 0.0010146396 -19.695885 0 376600 -19.695885 -19.695885 -1.6176799e-05 -0.00013535489 0.0002888651 -0.00020204061 -19.695885 0 376700 -19.695885 -19.695885 0.00023311782 0.00024868799 0.00015369616 0.00029696932 -19.695885 0 376800 -19.695885 -19.695885 -2.8880718e-06 -3.6493893e-06 -5.9423019e-06 9.2747567e-07 -19.695885 0 376892 -19.695885 -19.695885 1.166479e-09 -4.9145501e-08 1.1044421e-08 4.1600516e-08 -19.695885 0 Loop time of 31.6576 on 1 procs for 1061 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 = -19.695460398 -19.6958850361 -19.6958850361 Force two-norm initial, final = 0.11145 4.26594e-10 Force max component initial, final = 0.109185 2.06252e-10 Final line search alpha, max atom move = 0.5 1.03126e-10 Iterations, force evaluations = 1061 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.615 | 30.615 | 30.615 | 0.0 | 96.71 Neigh | 0.082152 | 0.082152 | 0.082152 | 0.0 | 0.26 Comm | 0.32274 | 0.32274 | 0.32274 | 0.0 | 1.02 Output | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.00 Modify | 0.0037575 | 0.0037575 | 0.0037575 | 0.0 | 0.01 Other | | 0.6333 | | | 2.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134794 ave 134794 max 134794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134794 Ave neighs/atom = 1162.02 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 : 376892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376892 -19.68587 -19.68587 11.827957 -5.7319425 6.2825701 34.933244 -19.68587 0 376900 -19.68638 -19.68638 -1.4192467 -1.3886208 -1.1093239 -1.7597955 -19.68638 0 377000 -19.686604 -19.686604 -0.13669494 -0.036899866 -0.078795012 -0.29438994 -19.686604 0 377100 -19.686607 -19.686607 -0.0078283676 0.026308016 -0.077553043 0.027759924 -19.686607 0 377200 -19.686607 -19.686607 0.18400994 0.20768651 0.10671904 0.23762427 -19.686607 0 377300 -19.686608 -19.686608 0.0035686037 0.0060550924 0.0043355397 0.00031517915 -19.686608 0 377400 -19.686608 -19.686608 0.00046908379 0.0005068194 -9.1498705e-05 0.00099193068 -19.686608 0 377500 -19.686608 -19.686608 0.0001889597 0.00045551372 1.3299405e-05 9.806597e-05 -19.686608 0 377600 -19.686608 -19.686608 -0.0003266746 0.00015006602 -0.00055690483 -0.00057318499 -19.686608 0 377700 -19.686608 -19.686608 -5.089207e-05 -6.8230983e-05 -0.00014601127 6.1566038e-05 -19.686608 0 377800 -19.686608 -19.686608 0.00014870823 0.00011256469 0.0001513526 0.00018220739 -19.686608 0 377900 -19.686608 -19.686608 1.4138815e-05 0.0003060043 -8.646238e-05 -0.00017712548 -19.686608 0 377947 -19.686608 -19.686608 -7.8725856e-07 -5.2885704e-06 4.4536197e-06 -1.526825e-06 -19.686608 0 Loop time of 29.2358 on 1 procs for 1055 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 = -19.6858702877 -19.6866075889 -19.6866075889 Force two-norm initial, final = 0.153417 9.50212e-08 Force max component initial, final = 0.146606 2.24618e-08 Final line search alpha, max atom move = 0.5 1.12309e-08 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.33 | 28.33 | 28.33 | 0.0 | 96.90 Neigh | 0.13294 | 0.13294 | 0.13294 | 0.0 | 0.45 Comm | 0.2764 | 0.2764 | 0.2764 | 0.0 | 0.95 Output | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.00 Modify | 0.0032861 | 0.0032861 | 0.0032861 | 0.0 | 0.01 Other | | 0.4926 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134748 ave 134748 max 134748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134748 Ave neighs/atom = 1161.62 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377947 -19.676861 -19.676861 11.651238 -5.2566534 5.6919467 34.51842 -19.676861 0 378000 -19.677548 -19.677548 2.2162256 1.3431892 1.3161175 3.9893702 -19.677548 0 378100 -19.677568 -19.677568 0.11073789 -0.21795088 0.13062837 0.41953619 -19.677568 0 378200 -19.67757 -19.67757 0.066411203 0.065954786 -0.014173864 0.14745269 -19.67757 0 378300 -19.67757 -19.67757 0.20638521 -0.15698928 0.33329224 0.44285268 -19.67757 0 378400 -19.67757 -19.67757 -0.00043714529 -0.001421886 -4.2765877e-05 0.00015321598 -19.67757 0 378500 -19.67757 -19.67757 -0.00015988944 3.8897457e-05 -0.00023044908 -0.0002881167 -19.67757 0 378600 -19.67757 -19.67757 -3.0528088e-05 9.4432295e-05 -6.9620336e-05 -0.00011639622 -19.67757 0 378658 -19.67757 -19.67757 -5.4891564e-09 3.233675e-06 -3.6111198e-06 3.6097735e-07 -19.67757 0 Loop time of 16.0495 on 1 procs for 711 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 = -19.6768608587 -19.6775703456 -19.6775703456 Force two-norm initial, final = 0.150985 2.31764e-08 Force max component initial, final = 0.144915 1.51645e-08 Final line search alpha, max atom move = 0.5 7.58224e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.533 | 15.533 | 15.533 | 0.0 | 96.78 Neigh | 0.13341 | 0.13341 | 0.13341 | 0.0 | 0.83 Comm | 0.11843 | 0.11843 | 0.11843 | 0.0 | 0.74 Output | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.00 Modify | 0.0019789 | 0.0019789 | 0.0019789 | 0.0 | 0.01 Other | | 0.2619 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134700 ave 134700 max 134700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134700 Ave neighs/atom = 1161.21 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 : 378658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378658 -19.668882 -19.668882 10.487537 -4.5865123 4.8352849 31.213837 -19.668882 0 378700 -19.669432 -19.669432 -0.37565611 0.023113746 -1.3986478 0.2485657 -19.669432 0 378800 -19.669462 -19.669462 0.011588906 0.022404 0.0096617433 0.0027009764 -19.669462 0 378900 -19.669463 -19.669463 0.010025597 0.0020933002 -0.0020244401 0.030007932 -19.669463 0 379000 -19.669463 -19.669463 0.0033717089 -0.0010715826 -0.0020430334 0.013229743 -19.669463 0 379100 -19.669463 -19.669463 -0.0015397831 -0.003929722 -0.0020950052 0.0014053779 -19.669463 0 379200 -19.669463 -19.669463 -0.0043146519 -0.0065309541 -0.0015072224 -0.0049057792 -19.669463 0 379300 -19.669463 -19.669463 -0.00073905569 0.0011121536 -0.0051609777 0.001831657 -19.669463 0 379332 -19.669463 -19.669463 0.000384181 -3.4101677e-05 0.0010558315 0.00013081318 -19.669463 0 Loop time of 17.5717 on 1 procs for 674 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6688822191 -19.6694629902 -19.6694629902 Force two-norm initial, final = 0.136249 4.66029e-06 Force max component initial, final = 0.131087 4.43534e-06 Final line search alpha, max atom move = 1 4.43534e-06 Iterations, force evaluations = 674 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.991 | 16.991 | 16.991 | 0.0 | 96.70 Neigh | 0.091865 | 0.091865 | 0.091865 | 0.0 | 0.52 Comm | 0.18557 | 0.18557 | 0.18557 | 0.0 | 1.06 Output | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.00 Modify | 0.0019934 | 0.0019934 | 0.0019934 | 0.0 | 0.01 Other | | 0.3004 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134653 ave 134653 max 134653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134653 Ave neighs/atom = 1160.8 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 : 379332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379332 -19.662248 -19.662248 8.8033154 -3.820884 3.9097693 26.321061 -19.662248 0 379400 -19.662649 -19.662649 -3.0494015 -4.5856656 -0.38246642 -4.1800724 -19.662649 0 379500 -19.662663 -19.662663 0.049808384 0.11607663 -0.040209555 0.073558079 -19.662663 0 379600 -19.662663 -19.662663 0.04344298 0.011939625 0.10652961 0.011859709 -19.662663 0 379700 -19.662664 -19.662664 -0.011448657 -0.011470045 -0.011975791 -0.010900134 -19.662664 0 379800 -19.662664 -19.662664 0.0096151102 -0.021711634 -0.01344849 0.064005455 -19.662664 0 379900 -19.662664 -19.662664 -0.0031999789 -0.0014468784 -0.0039038842 -0.0042491741 -19.662664 0 380000 -19.662664 -19.662664 0.0010495448 0.00097771543 0.0022197744 -4.8855414e-05 -19.662664 0 380041 -19.662664 -19.662664 1.9620806e-07 1.4929715e-05 7.8817227e-06 -2.2222814e-05 -19.662664 0 Loop time of 19.1236 on 1 procs for 709 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6622477137 -19.6626637485 -19.6626637485 Force two-norm initial, final = 0.114778 4.34271e-07 Force max component initial, final = 0.110575 9.33561e-08 Final line search alpha, max atom move = 0.5 4.66781e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.465 | 18.465 | 18.465 | 0.0 | 96.56 Neigh | 0.088517 | 0.088517 | 0.088517 | 0.0 | 0.46 Comm | 0.20414 | 0.20414 | 0.20414 | 0.0 | 1.07 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.0019994 | 0.0019994 | 0.0019994 | 0.0 | 0.01 Other | | 0.3634 | | | 1.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134619 ave 134619 max 134619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134619 Ave neighs/atom = 1160.51 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380041 -19.6571 -19.6571 6.8724409 -2.9044432 2.9514021 20.570364 -19.6571 0 380100 -19.657348 -19.657348 0.25769459 0.67380754 0.6516819 -0.55240565 -19.657348 0 380200 -19.657355 -19.657355 0.19882905 0.06543357 -0.13397985 0.66503344 -19.657355 0 380300 -19.657357 -19.657357 -0.044631696 -0.16900132 -0.1810279 0.21613413 -19.657357 0 380400 -19.657358 -19.657358 0.053655535 0.050495169 0.088502484 0.021968952 -19.657358 0 380500 -19.657359 -19.657359 -0.018143746 -0.040070388 -0.092626841 0.07826599 -19.657359 0 380600 -19.657359 -19.657359 -0.0013693633 -0.001759381 0.0017752375 -0.0041239465 -19.657359 0 380700 -19.657359 -19.657359 0.0006753369 0.00058394068 0.00010060924 0.0013414608 -19.657359 0 380800 -19.657359 -19.657359 -0.00019529753 -1.2605113e-05 -0.00031385633 -0.00025943115 -19.657359 0 380900 -19.657359 -19.657359 7.4993031e-05 3.1005888e-05 9.4058721e-05 9.9914484e-05 -19.657359 0 381000 -19.657359 -19.657359 -3.2492599e-06 4.023962e-07 -8.8613538e-06 -1.288822e-06 -19.657359 0 381100 -19.657359 -19.657359 2.8659104e-06 2.4273699e-06 3.1000945e-06 3.0702669e-06 -19.657359 0 381200 -19.657359 -19.657359 1.67217e-07 -9.3867941e-08 9.8269932e-08 4.9724901e-07 -19.657359 0 381300 -19.657359 -19.657359 -2.2746329e-07 -3.1963438e-07 -1.2574222e-07 -2.3701329e-07 -19.657359 0 381400 -19.657359 -19.657359 1.8294283e-09 8.5845917e-09 -1.4139814e-08 1.1043508e-08 -19.657359 0 381420 -19.657359 -19.657359 1.9559919e-10 7.1605035e-10 9.7881889e-11 -2.2713467e-10 -19.657359 0 Loop time of 31.6244 on 1 procs for 1379 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6570997728 -19.6573586534 -19.6573586534 Force two-norm initial, final = 0.0896141 5.26982e-12 Force max component initial, final = 0.0864402 3.00974e-12 Final line search alpha, max atom move = 1 3.00974e-12 Iterations, force evaluations = 1379 2753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.766 | 30.766 | 30.766 | 0.0 | 97.28 Neigh | 0.073703 | 0.073703 | 0.073703 | 0.0 | 0.23 Comm | 0.2272 | 0.2272 | 0.2272 | 0.0 | 0.72 Output | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.00 Modify | 0.0036922 | 0.0036922 | 0.0036922 | 0.0 | 0.01 Other | | 0.5533 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134548 ave 134548 max 134548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134548 Ave neighs/atom = 1159.9 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 : 381420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381420 -19.653492 -19.653492 4.8063296 -2.0588627 2.026444 14.451407 -19.653492 0 381500 -19.653622 -19.653622 0.7624367 1.1811491 0.97504407 0.13111694 -19.653622 0 381600 -19.653624 -19.653624 0.0020828928 -0.0040310286 -0.043188388 0.053468095 -19.653624 0 381700 -19.653624 -19.653624 -0.058899281 0.069817733 -0.088210109 -0.15830547 -19.653624 0 381800 -19.653624 -19.653624 -0.0038033767 0.0021975191 0.0092140946 -0.022821744 -19.653624 0 381900 -19.653624 -19.653624 -0.00042733685 -0.0033610326 -0.0018662519 0.0039452739 -19.653624 0 382000 -19.653624 -19.653624 -3.9086686e-06 -1.1146922e-05 1.0070574e-05 -1.0649658e-05 -19.653624 0 382100 -19.653624 -19.653624 8.6367377e-08 -2.0931776e-08 1.3314596e-07 1.4688794e-07 -19.653624 0 382130 -19.653624 -19.653624 2.4803561e-10 1.1383311e-08 -1.4616589e-08 3.9773849e-09 -19.653624 0 Loop time of 15.929 on 1 procs for 710 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 = -19.6534915015 -19.6536243575 -19.6536243575 Force two-norm initial, final = 0.0629725 1.07803e-10 Force max component initial, final = 0.0607407 6.14438e-11 Final line search alpha, max atom move = 0.5 3.07219e-11 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.419 | 15.419 | 15.419 | 0.0 | 96.80 Neigh | 0.1301 | 0.1301 | 0.1301 | 0.0 | 0.82 Comm | 0.1111 | 0.1111 | 0.1111 | 0.0 | 0.70 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0015965 | 0.0015965 | 0.0015965 | 0.0 | 0.01 Other | | 0.2673 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134521 ave 134521 max 134521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134521 Ave neighs/atom = 1159.66 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 : 382130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382130 -19.65144 -19.65144 2.7113058 -1.1692167 1.127528 8.1756061 -19.65144 0 382200 -19.651484 -19.651484 -0.17040905 -0.76221162 0.31882185 -0.067837376 -19.651484 0 382300 -19.651486 -19.651486 0.17088383 0.23946734 -0.0053619144 0.27854608 -19.651486 0 382400 -19.651487 -19.651487 -0.05142168 0.12735357 -0.17269058 -0.10892804 -19.651487 0 382500 -19.651488 -19.651488 0.011705787 0.0053877262 0.0032175095 0.026512127 -19.651488 0 382600 -19.651488 -19.651488 -0.0060791305 0.00071147121 -0.0018556005 -0.017093262 -19.651488 0 382700 -19.651488 -19.651488 0.0016411773 0.0031824317 0.0031460869 -0.0014049866 -19.651488 0 382732 -19.651488 -19.651488 0.00082615607 0.0012499758 0.0015075393 -0.00027904697 -19.651488 0 Loop time of 12.9542 on 1 procs for 602 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6514396434 -19.651488104 -19.651488104 Force two-norm initial, final = 0.0356926 9.14065e-06 Force max component initial, final = 0.0343684 6.33788e-06 Final line search alpha, max atom move = 1 6.33788e-06 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.6 | 12.6 | 12.6 | 0.0 | 97.27 Neigh | 0.064423 | 0.064423 | 0.064423 | 0.0 | 0.50 Comm | 0.095036 | 0.095036 | 0.095036 | 0.0 | 0.73 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.00 Modify | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.01 Other | | 0.1926 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134523 ave 134523 max 134523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134523 Ave neighs/atom = 1159.68 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 : 382732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382732 -19.650947 -19.650947 0.69905058 -0.2412708 0.27784874 2.0605738 -19.650947 0 382800 -19.650956 -19.650956 0.025826737 0.12257452 -0.034118546 -0.01097576 -19.650956 0 382900 -19.650956 -19.650956 -0.14195212 -0.099503599 -0.23643166 -0.089921112 -19.650956 0 383000 -19.650956 -19.650956 -0.072736402 -0.044715592 0.0021184649 -0.17561208 -19.650956 0 383100 -19.650956 -19.650956 -0.057137553 -0.087494337 -0.06037307 -0.023545252 -19.650956 0 383200 -19.650956 -19.650956 -0.0014006263 -0.0026196033 -0.0023924343 0.00081015874 -19.650956 0 383300 -19.650956 -19.650956 -1.429682e-06 -3.2274309e-06 4.5923477e-06 -5.6539627e-06 -19.650956 0 383400 -19.650956 -19.650956 5.3942066e-06 7.7459296e-06 -8.165209e-06 1.6601899e-05 -19.650956 0 383500 -19.650956 -19.650956 4.146693e-08 5.6501648e-08 -5.7942305e-08 1.2584145e-07 -19.650956 0 383600 -19.650956 -19.650956 -1.117919e-10 -1.0006377e-09 1.2347077e-09 -5.6944568e-10 -19.650956 0 383623 -19.650956 -19.650956 1.1342479e-10 1.3631952e-10 2.2348757e-10 -1.9532735e-11 -19.650956 0 Loop time of 22.9143 on 1 procs for 891 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6509465573 -19.6509564707 -19.6509564707 Force two-norm initial, final = 0.00931145 1.14601e-12 Force max component initial, final = 0.00866298 9.39597e-13 Final line search alpha, max atom move = 1 9.39597e-13 Iterations, force evaluations = 891 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.44 | 22.44 | 22.44 | 0.0 | 97.93 Neigh | 0.0094283 | 0.0094283 | 0.0094283 | 0.0 | 0.04 Comm | 0.16193 | 0.16193 | 0.16193 | 0.0 | 0.71 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 Modify | 0.0020444 | 0.0020444 | 0.0020444 | 0.0 | 0.01 Other | | 0.3008 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134498 ave 134498 max 134498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134498 Ave neighs/atom = 1159.47 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 : 383623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383623 -19.652012 -19.652012 -1.2891321 0.6093893 -0.51928744 -3.9574982 -19.652012 0 383700 -19.652029 -19.652029 -0.27505908 -0.040952139 -0.43726272 -0.34696238 -19.652029 0 383800 -19.652029 -19.652029 -0.091728936 -0.060454214 -0.030243736 -0.18448886 -19.652029 0 383900 -19.652029 -19.652029 -0.060528489 -0.057934447 0.029045359 -0.15269638 -19.652029 0 384000 -19.65203 -19.65203 0.088179989 0.032550016 0.066261559 0.16572839 -19.65203 0 384100 -19.65203 -19.65203 0.0048903531 0.014468814 0.016204235 -0.016001989 -19.65203 0 384200 -19.65203 -19.65203 0.0031241265 0.0025197779 0.013180979 -0.0063283774 -19.65203 0 384300 -19.65203 -19.65203 0.00049275188 -0.0016126795 0.00159655 0.0014943851 -19.65203 0 384400 -19.65203 -19.65203 -0.0027600538 -0.00039745312 -0.0050997574 -0.0027829509 -19.65203 0 384500 -19.65203 -19.65203 0.00037837417 0.00049326774 0.00026512406 0.00037673071 -19.65203 0 384600 -19.65203 -19.65203 -0.00018825196 -0.00044269588 4.5292183e-05 -0.00016735218 -19.65203 0 384695 -19.65203 -19.65203 2.7019809e-08 6.1314345e-06 -2.4606859e-06 -3.5896892e-06 -19.65203 0 Loop time of 22.8517 on 1 procs for 1072 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 = -19.6520123839 -19.6520296446 -19.6520296446 Force two-norm initial, final = 0.0174272 7.33179e-08 Force max component initial, final = 0.0166383 2.57768e-08 Final line search alpha, max atom move = 0.5 1.28884e-08 Iterations, force evaluations = 1072 2139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.308 | 22.308 | 22.308 | 0.0 | 97.62 Neigh | 0.012784 | 0.012784 | 0.012784 | 0.0 | 0.06 Comm | 0.14001 | 0.14001 | 0.14001 | 0.0 | 0.61 Output | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.00 Modify | 0.0024614 | 0.0024614 | 0.0024614 | 0.0 | 0.01 Other | | 0.3876 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134544 ave 134544 max 134544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134544 Ave neighs/atom = 1159.86 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 : 384695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384695 -19.654638 -19.654638 -3.2724368 1.381016 -1.3623128 -9.8360135 -19.654638 0 384700 -19.654684 -19.654684 0.57387576 2.4016669 2.0667252 -2.7467647 -19.654684 0 384800 -19.654706 -19.654706 -0.065885876 0.037626275 -0.061080641 -0.17420326 -19.654706 0 384900 -19.654706 -19.654706 -0.12759174 -0.10084817 -0.24054593 -0.041381122 -19.654706 0 385000 -19.654707 -19.654707 -0.066464128 -0.02498412 -0.071749671 -0.10265859 -19.654707 0 385100 -19.654707 -19.654707 -0.045534532 -0.048452429 -0.074622092 -0.013529074 -19.654707 0 385200 -19.654707 -19.654707 0.0039065943 0.0014770451 0.017362567 -0.0071198292 -19.654707 0 385300 -19.654707 -19.654707 -0.0011228147 0.0030236084 -0.0027393462 -0.0036527063 -19.654707 0 385400 -19.654707 -19.654707 -1.3438112e-07 -6.3445003e-08 -3.9733854e-07 5.7640186e-08 -19.654707 0 385463 -19.654707 -19.654707 2.8582602e-08 5.2177343e-07 -5.8291011e-07 1.4688449e-07 -19.654707 0 Loop time of 18.6142 on 1 procs for 768 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 = -19.6546378942 -19.6547072831 -19.6547072831 Force two-norm initial, final = 0.0428707 2.1612e-08 Force max component initial, final = 0.0413512 3.83535e-09 Final line search alpha, max atom move = 0.5 1.91768e-09 Iterations, force evaluations = 768 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.139 | 18.139 | 18.139 | 0.0 | 97.45 Neigh | 0.041245 | 0.041245 | 0.041245 | 0.0 | 0.22 Comm | 0.12904 | 0.12904 | 0.12904 | 0.0 | 0.69 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.0017786 | 0.0017786 | 0.0017786 | 0.0 | 0.01 Other | | 0.3026 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134555 ave 134555 max 134555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134555 Ave neighs/atom = 1159.96 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 : 385463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385463 -19.658816 -19.658816 -5.0893998 2.2076882 -2.1357054 -15.340182 -19.658816 0 385500 -19.658968 -19.658968 -0.098441737 -0.15332321 -0.10260521 -0.039396785 -19.658968 0 385600 -19.658978 -19.658978 0.027631705 0.039442445 0.044064823 -0.00061215148 -19.658978 0 385700 -19.658978 -19.658978 -0.017741464 -0.022049136 0.0058731856 -0.037048443 -19.658978 0 385800 -19.658978 -19.658978 -0.00025205768 -0.00060436122 0.00010692439 -0.00025873621 -19.658978 0 385900 -19.658978 -19.658978 -0.0015174977 0.0025588393 -0.0052513097 -0.0018600226 -19.658978 0 386000 -19.658978 -19.658978 0.00038572908 0.00060797939 0.0001493703 0.00039983756 -19.658978 0 386100 -19.658978 -19.658978 -2.3886597e-05 -3.1321165e-05 -3.0274407e-05 -1.0064219e-05 -19.658978 0 386148 -19.658978 -19.658978 2.5610924e-05 3.0527884e-05 2.1262924e-05 2.5041964e-05 -19.658978 0 Loop time of 16.1119 on 1 procs for 685 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6588160207 -19.6589781275 -19.6589781275 Force two-norm initial, final = 0.0668363 1.88751e-07 Force max component initial, final = 0.0644837 1.283e-07 Final line search alpha, max atom move = 1 1.283e-07 Iterations, force evaluations = 685 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.713 | 15.713 | 15.713 | 0.0 | 97.52 Neigh | 0.05924 | 0.05924 | 0.05924 | 0.0 | 0.37 Comm | 0.1013 | 0.1013 | 0.1013 | 0.0 | 0.63 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.00 Modify | 0.0017254 | 0.0017254 | 0.0017254 | 0.0 | 0.01 Other | | 0.2367 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134552 ave 134552 max 134552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134552 Ave neighs/atom = 1159.93 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 : 386148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386148 -19.664513 -19.664513 -6.840744 2.9207098 -2.9088207 -20.534121 -19.664513 0 386200 -19.664787 -19.664787 0.21823288 1.774745 0.6122609 -1.7323072 -19.664787 0 386300 -19.664802 -19.664802 -0.064758567 -0.10079261 -0.18728009 0.093797007 -19.664802 0 386400 -19.664802 -19.664802 -0.0024542004 0.0022481671 0.0038852488 -0.013496017 -19.664802 0 386500 -19.664802 -19.664802 -0.0044370368 -0.0022081511 -0.0068667348 -0.0042362245 -19.664802 0 386600 -19.664802 -19.664802 0.00011389917 0.00083216677 3.6515185e-05 -0.00052698444 -19.664802 0 386627 -19.664802 -19.664802 -0.0016248437 -0.0028666868 -0.00033646157 -0.0016713827 -19.664802 0 Loop time of 11.3487 on 1 procs for 479 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6645126824 -19.6648018301 -19.6648018301 Force two-norm initial, final = 0.0894366 1.40389e-05 Force max component initial, final = 0.0863014 1.20448e-05 Final line search alpha, max atom move = 1 1.20448e-05 Iterations, force evaluations = 479 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.999 | 10.999 | 10.999 | 0.0 | 96.92 Neigh | 0.083889 | 0.083889 | 0.083889 | 0.0 | 0.74 Comm | 0.070536 | 0.070536 | 0.070536 | 0.0 | 0.62 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.001147 | 0.001147 | 0.001147 | 0.0 | 0.01 Other | | 0.1933 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134603 ave 134603 max 134603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134603 Ave neighs/atom = 1160.37 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 : 386627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386627 -19.671636 -19.671636 -8.3842615 3.5913432 -3.6777805 -25.066347 -19.671636 0 386700 -19.672063 -19.672063 -0.18699522 -0.707385 -0.23722804 0.38362737 -19.672063 0 386800 -19.672071 -19.672071 0.057490811 0.26927701 -0.25236664 0.15556206 -19.672071 0 386900 -19.672071 -19.672071 0.0038218217 0.0058913043 0.0087231375 -0.0031489767 -19.672071 0 387000 -19.672072 -19.672072 0.0091391927 0.011299692 0.0074386426 0.0086792433 -19.672072 0 387100 -19.672072 -19.672072 9.6045836e-05 -1.4376342e-05 8.984871e-05 0.00021266514 -19.672072 0 387200 -19.672072 -19.672072 -1.4870337e-06 -2.472684e-07 -4.1432457e-06 -7.0587062e-08 -19.672072 0 387300 -19.672072 -19.672072 -3.4241248e-08 -3.7555526e-09 1.6750996e-07 -2.6647816e-07 -19.672072 0 387332 -19.672072 -19.672072 2.6556421e-10 -2.2947466e-09 1.4206123e-08 -1.1114683e-08 -19.672072 0 Loop time of 16.8964 on 1 procs for 705 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 = -19.6716356504 -19.6720715046 -19.6720715046 Force two-norm initial, final = 0.109246 9.40176e-11 Force max component initial, final = 0.105324 5.96763e-11 Final line search alpha, max atom move = 0.5 2.98381e-11 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.397 | 16.397 | 16.397 | 0.0 | 97.05 Neigh | 0.11332 | 0.11332 | 0.11332 | 0.0 | 0.67 Comm | 0.12586 | 0.12586 | 0.12586 | 0.0 | 0.74 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.0019608 | 0.0019608 | 0.0019608 | 0.0 | 0.01 Other | | 0.2576 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134553 ave 134553 max 134553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134553 Ave neighs/atom = 1159.94 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 : 387332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387332 -19.679972 -19.679972 -9.618322 4.1473861 -4.4095603 -28.592792 -19.679972 0 387400 -19.680529 -19.680529 0.17306785 -0.10624227 0.97421793 -0.34877213 -19.680529 0 387500 -19.680548 -19.680548 -0.097813481 -0.11731692 0.014802789 -0.19092632 -19.680548 0 387600 -19.680548 -19.680548 0.013922136 0.11734053 -0.018285655 -0.057288467 -19.680548 0 387700 -19.680549 -19.680549 0.00066211139 0.00069051666 0.00065361918 0.00064219834 -19.680549 0 387800 -19.680549 -19.680549 0.00046052415 -0.00023333537 -0.00031965541 0.0019345632 -19.680549 0 387900 -19.680549 -19.680549 -0.00020369982 -0.00036028414 -0.00030663673 5.5821412e-05 -19.680549 0 388000 -19.680549 -19.680549 -0.00010588898 -0.00012121364 -0.00011203711 -8.4416183e-05 -19.680549 0 388038 -19.680549 -19.680549 -1.1946269e-07 -5.1262622e-06 4.4082192e-06 3.5965488e-07 -19.680549 0 Loop time of 16.6143 on 1 procs for 706 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 = -19.6799724987 -19.6805485109 -19.6805485109 Force two-norm initial, final = 0.12476 2.20841e-07 Force max component initial, final = 0.120106 6.06063e-08 Final line search alpha, max atom move = 0.5 3.03031e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.865 | 15.865 | 15.865 | 0.0 | 95.49 Neigh | 0.11593 | 0.11593 | 0.11593 | 0.0 | 0.70 Comm | 0.10893 | 0.10893 | 0.10893 | 0.0 | 0.66 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.2559 | 0.2559 | 0.2559 | 0.0 | 1.54 Other | | 0.268 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134636 ave 134636 max 134636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134636 Ave neighs/atom = 1160.66 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 : 388038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388038 -19.6891 -19.6891 -10.302257 4.6583258 -5.0366354 -30.528462 -19.6891 0 388100 -19.689748 -19.689748 2.0093494 -0.3471329 8.256462 -1.881281 -19.689748 0 388200 -19.689766 -19.689766 0.032282253 0.094681309 -0.040861828 0.043027278 -19.689766 0 388300 -19.689766 -19.689766 0.012380015 0.07431805 -0.0023311552 -0.034846849 -19.689766 0 388400 -19.689766 -19.689766 -0.0058665651 -0.0043162943 -0.0038249213 -0.0094584797 -19.689766 0 388500 -19.689766 -19.689766 -0.00045518156 -0.00092406327 -0.0012028887 0.00076140729 -19.689766 0 388545 -19.689766 -19.689766 3.1054625e-05 0.00019167567 7.2508533e-05 -0.00017102033 -19.689766 0 Loop time of 9.62832 on 1 procs for 507 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6891003546 -19.6897660091 -19.6897660091 Force two-norm initial, final = 0.133538 3.9484e-06 Force max component initial, final = 0.128195 9.88332e-07 Final line search alpha, max atom move = 1 9.88332e-07 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3374 | 9.3374 | 9.3374 | 0.0 | 96.98 Neigh | 0.088972 | 0.088972 | 0.088972 | 0.0 | 0.92 Comm | 0.058689 | 0.058689 | 0.058689 | 0.0 | 0.61 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.01 Other | | 0.1422 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134704 ave 134704 max 134704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134704 Ave neighs/atom = 1161.24 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 : 388545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388545 -19.698255 -19.698255 -10.124875 4.9998293 -5.5099471 -29.864507 -19.698255 0 388600 -19.698874 -19.698874 -2.2127035 -0.95335893 0.56264768 -6.2473994 -19.698874 0 388700 -19.698902 -19.698902 0.35518258 0.1114715 0.14239634 0.81167991 -19.698902 0 388800 -19.698902 -19.698902 0.048290652 0.085954035 0.080305181 -0.021387258 -19.698902 0 388900 -19.698903 -19.698903 0.084042711 0.074167414 0.062558622 0.1154021 -19.698903 0 389000 -19.698903 -19.698903 -0.00016210148 0.00059054762 2.7328794e-05 -0.0011041809 -19.698903 0 389100 -19.698903 -19.698903 -0.00050788263 0.00087262098 -0.00064540224 -0.0017508666 -19.698903 0 389200 -19.698903 -19.698903 -2.4213982e-05 -0.00020832678 -0.00018058255 0.00031626738 -19.698903 0 389300 -19.698903 -19.698903 0.00023220844 0.00033313405 0.0003127959 5.0695381e-05 -19.698903 0 389400 -19.698903 -19.698903 9.9691783e-06 1.9843408e-05 -1.0055784e-05 2.0119911e-05 -19.698903 0 389500 -19.698903 -19.698903 -6.4351325e-06 -2.6606739e-05 2.1723057e-06 5.1290355e-06 -19.698903 0 389600 -19.698903 -19.698903 7.1498532e-08 -3.376131e-06 2.3661864e-06 1.2244402e-06 -19.698903 0 389602 -19.698903 -19.698903 -1.1380493e-08 -5.825422e-09 -1.7402023e-08 -1.0914034e-08 -19.698903 0 Loop time of 20.096 on 1 procs for 1057 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 = -19.6982551059 -19.6989026515 -19.6989026515 Force two-norm initial, final = 0.131326 4.25958e-09 Force max component initial, final = 0.125363 8.48954e-10 Final line search alpha, max atom move = 0.5 4.24477e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.564 | 19.564 | 19.564 | 0.0 | 97.35 Neigh | 0.1115 | 0.1115 | 0.1115 | 0.0 | 0.55 Comm | 0.11976 | 0.11976 | 0.11976 | 0.0 | 0.60 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.001879 | 0.001879 | 0.001879 | 0.0 | 0.01 Other | | 0.2984 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134659 ave 134659 max 134659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134659 Ave neighs/atom = 1160.85 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389602 -19.706219 -19.706219 -8.6053953 5.2040598 -5.6184562 -25.40179 -19.706219 0 389700 -19.7067 -19.7067 -0.19012745 -0.10573328 -0.086672799 -0.37797626 -19.7067 0 389800 -19.706701 -19.706701 0.032501902 0.034382603 0.022351362 0.040771741 -19.706701 0 389900 -19.706702 -19.706702 0.022045955 -0.013910766 -0.0030277048 0.083076337 -19.706702 0 390000 -19.706702 -19.706702 0.0012280562 0.00048836227 0.003621793 -0.00042598662 -19.706702 0 390100 -19.706702 -19.706702 0.0001568099 -6.3948138e-05 6.4000344e-05 0.00047037748 -19.706702 0 390200 -19.706702 -19.706702 4.2262418e-06 1.2048129e-05 -9.4620628e-07 1.5768031e-06 -19.706702 0 390300 -19.706702 -19.706702 2.279901e-07 2.3727313e-07 5.8802774e-07 -1.4133058e-07 -19.706702 0 390400 -19.706702 -19.706702 -2.7660443e-07 -2.9615341e-07 -3.0675193e-07 -2.2690795e-07 -19.706702 0 390500 -19.706702 -19.706702 1.3410327e-09 2.9868129e-10 1.0203008e-09 2.7041161e-09 -19.706702 0 390600 -19.706702 -19.706702 3.3507339e-10 1.7512232e-10 4.9400274e-10 3.3609512e-10 -19.706702 0 390602 -19.706702 -19.706702 2.4498013e-12 1.3316291e-10 -6.3597905e-11 -6.2215601e-11 -19.706702 0 Loop time of 18.8881 on 1 procs for 1000 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7062190565 -19.7067015975 -19.7067015975 Force two-norm initial, final = 0.113193 8.58206e-13 Force max component initial, final = 0.106594 5.58544e-13 Final line search alpha, max atom move = 1 5.58544e-13 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.42 | 18.42 | 18.42 | 0.0 | 97.52 Neigh | 0.072579 | 0.072579 | 0.072579 | 0.0 | 0.38 Comm | 0.11218 | 0.11218 | 0.11218 | 0.0 | 0.59 Output | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.00 Modify | 0.0018525 | 0.0018525 | 0.0018525 | 0.0 | 0.01 Other | | 0.2814 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14246 ave 14246 max 14246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134909 ave 134909 max 134909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134909 Ave neighs/atom = 1163.01 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 : 390602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390602 -19.711365 -19.711365 -5.4112571 5.1340804 -5.2186 -16.149252 -19.711365 0 390700 -19.711584 -19.711584 -0.032202037 -0.68060417 0.1157924 0.46820566 -19.711584 0 390800 -19.711589 -19.711589 -0.16331299 -0.1425454 -0.021453562 -0.32594 -19.711589 0 390900 -19.711589 -19.711589 -0.015827905 -0.0077199177 -0.015195462 -0.024568335 -19.711589 0 391000 -19.71159 -19.71159 -0.0049975726 0.0014480845 -0.010321926 -0.0061188759 -19.71159 0 391100 -19.71159 -19.71159 0.005573971 0.0030206928 0.0058526956 0.0078485245 -19.71159 0 391200 -19.71159 -19.71159 -0.0015213153 -0.0047316702 0.0013689195 -0.0012011951 -19.71159 0 391300 -19.71159 -19.71159 -0.0032736302 0.00072737807 -0.0070015926 -0.0035466759 -19.71159 0 391400 -19.71159 -19.71159 0.00059214035 0.0024505937 -0.00040836885 -0.00026580377 -19.71159 0 391500 -19.71159 -19.71159 1.0155776e-06 2.5844007e-07 1.7289515e-06 1.0593412e-06 -19.71159 0 391600 -19.71159 -19.71159 8.5671742e-09 5.198973e-09 -2.2678432e-09 2.2770393e-08 -19.71159 0 391664 -19.71159 -19.71159 -1.0499927e-10 -2.3801847e-10 -1.1357858e-10 3.6599238e-11 -19.71159 0 Loop time of 20.103 on 1 procs for 1062 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7113647193 -19.7115895387 -19.7115895387 Force two-norm initial, final = 0.0756929 1.99261e-12 Force max component initial, final = 0.0677485 9.98199e-13 Final line search alpha, max atom move = 1 9.98199e-13 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.609 | 19.609 | 19.609 | 0.0 | 97.54 Neigh | 0.073853 | 0.073853 | 0.073853 | 0.0 | 0.37 Comm | 0.1192 | 0.1192 | 0.1192 | 0.0 | 0.59 Output | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.00 Modify | 0.0019114 | 0.0019114 | 0.0019114 | 0.0 | 0.01 Other | | 0.2988 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134877 ave 134877 max 134877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134877 Ave neighs/atom = 1162.73 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391664 -19.712085 -19.712085 -0.48318178 4.6842974 -4.2246841 -1.9091587 -19.712085 0 391700 -19.712144 -19.712144 0.28435928 0.3648146 0.28694043 0.20132281 -19.712144 0 391800 -19.71215 -19.71215 0.11483846 0.32412865 -0.12120337 0.1415901 -19.71215 0 391900 -19.71215 -19.71215 0.011684535 -0.025053477 -0.0063347555 0.066441838 -19.71215 0 392000 -19.71215 -19.71215 0.036716599 -0.047487793 0.073854431 0.083783159 -19.71215 0 392100 -19.71215 -19.71215 -0.029632062 -0.017306782 -0.011088609 -0.060500795 -19.71215 0 392200 -19.71215 -19.71215 0.053652057 0.030598647 0.035920848 0.094436678 -19.71215 0 392300 -19.71215 -19.71215 -0.030956036 -0.025681724 -0.019459954 -0.047726429 -19.71215 0 392400 -19.71215 -19.71215 0.0052459418 0.016493773 -0.015858097 0.01510215 -19.71215 0 392500 -19.712151 -19.712151 0.014248701 0.021376805 0.0084936266 0.01287567 -19.712151 0 392600 -19.712151 -19.712151 -0.00088070726 -0.00075483769 0.003977416 -0.0058647001 -19.712151 0 392700 -19.712151 -19.712151 -0.0014841533 -0.0023066189 -0.00075345844 -0.0013923826 -19.712151 0 392721 -19.712151 -19.712151 4.4095427e-07 7.900046e-07 -1.0767644e-06 1.6096226e-06 -19.712151 0 Loop time of 19.9419 on 1 procs for 1057 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 = -19.7120847426 -19.7121505016 -19.7121505016 Force two-norm initial, final = 0.0286981 6.20709e-07 Force max component initial, final = 0.019648 1.60487e-07 Final line search alpha, max atom move = 0.5 8.02434e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.509 | 19.509 | 19.509 | 0.0 | 97.83 Neigh | 0.017576 | 0.017576 | 0.017576 | 0.0 | 0.09 Comm | 0.11581 | 0.11581 | 0.11581 | 0.0 | 0.58 Output | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.00 Modify | 0.0019727 | 0.0019727 | 0.0019727 | 0.0 | 0.01 Other | | 0.2973 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134858 ave 134858 max 134858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134858 Ave neighs/atom = 1162.57 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 : 392721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392721 -19.707604 -19.707604 5.3362308 3.67839 -2.742235 15.072537 -19.707604 0 392800 -19.707809 -19.707809 -0.22141624 -0.90068508 0.091068099 0.14536826 -19.707809 0 392900 -19.707814 -19.707814 -0.048771448 -0.40633048 0.26731821 -0.0073020731 -19.707814 0 393000 -19.707815 -19.707815 -0.00032519689 -0.14148662 0.21551115 -0.075000125 -19.707815 0 393100 -19.707817 -19.707817 0.18074841 0.14753269 0.20785931 0.18685323 -19.707817 0 393200 -19.707817 -19.707817 -0.0029221162 0.011004757 -0.017749388 -0.0020217176 -19.707817 0 393300 -19.707817 -19.707817 -0.0038353239 0.022975132 -0.018762061 -0.015719043 -19.707817 0 393400 -19.707817 -19.707817 -0.0007353087 -0.0052057692 0.011292494 -0.0082926508 -19.707817 0 393500 -19.707817 -19.707817 0.0017280107 0.0020130002 0.0022191586 0.00095187332 -19.707817 0 393600 -19.707817 -19.707817 -5.9208211e-05 -9.9875811e-06 -3.2551925e-05 -0.00013508513 -19.707817 0 393700 -19.707817 -19.707817 -1.0482636e-07 -3.9093355e-07 -4.8604186e-07 5.6249632e-07 -19.707817 0 393779 -19.707817 -19.707817 -3.6114204e-09 -3.4996724e-09 -3.7867144e-09 -3.5478744e-09 -19.707817 0 Loop time of 20.0736 on 1 procs for 1058 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 = -19.7076039993 -19.7078172306 -19.7078172306 Force two-norm initial, final = 0.0677005 4.11018e-11 Force max component initial, final = 0.0632198 1.58861e-11 Final line search alpha, max atom move = 0.5 7.94304e-12 Iterations, force evaluations = 1058 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.596 | 19.596 | 19.596 | 0.0 | 97.62 Neigh | 0.057539 | 0.057539 | 0.057539 | 0.0 | 0.29 Comm | 0.11877 | 0.11877 | 0.11877 | 0.0 | 0.59 Output | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.00 Modify | 0.0019629 | 0.0019629 | 0.0019629 | 0.0 | 0.01 Other | | 0.2992 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134806 ave 134806 max 134806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134806 Ave neighs/atom = 1162.12 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 : 393779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393779 -19.698569 -19.698569 10.904472 2.3614221 -1.0620113 31.414005 -19.698569 0 393800 -19.699137 -19.699137 3.8419569 1.5331676 8.2084916 1.7842116 -19.699137 0 393900 -19.69922 -19.69922 -0.14929504 -0.086137408 -0.14681907 -0.21492863 -19.69922 0 394000 -19.699221 -19.699221 -0.086824266 0.091614919 0.043188793 -0.39527651 -19.699221 0 394100 -19.699221 -19.699221 -0.0085271165 -0.013885132 -0.023707148 0.01201093 -19.699221 0 394200 -19.699221 -19.699221 0.0047686637 -0.0039558486 0.018871329 -0.00060948935 -19.699221 0 394300 -19.699222 -19.699222 0.00058705474 -0.00044612028 0.0042014455 -0.001994161 -19.699222 0 394400 -19.699222 -19.699222 0.00062575058 0.00046778236 0.0014914355 -8.1966137e-05 -19.699222 0 394401 -19.699222 -19.699222 -0.00047831744 -0.00054536177 -0.00029037759 -0.00059921295 -19.699222 0 Loop time of 11.8105 on 1 procs for 622 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6985690485 -19.6992215336 -19.6992215336 Force two-norm initial, final = 0.134782 4.93213e-06 Force max component initial, final = 0.131782 2.51353e-06 Final line search alpha, max atom move = 1 2.51353e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.485 | 11.485 | 11.485 | 0.0 | 97.24 Neigh | 0.076665 | 0.076665 | 0.076665 | 0.0 | 0.65 Comm | 0.07211 | 0.07211 | 0.07211 | 0.0 | 0.61 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.01 Other | | 0.1757 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134768 ave 134768 max 134768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134768 Ave neighs/atom = 1161.79 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394401 -19.686712 -19.686712 14.767261 0.74272912 0.27649885 43.282555 -19.686712 0 394500 -19.687825 -19.687825 -0.56715794 -0.47527869 -0.059375128 -1.16682 -19.687825 0 394600 -19.687839 -19.687839 -0.34424879 -0.36849998 0.32751843 -0.99176482 -19.687839 0 394700 -19.687839 -19.687839 0.092740791 0.15664997 0.11417015 0.0074022544 -19.687839 0 394800 -19.68784 -19.68784 -0.0082441196 -0.007967757 -0.010890367 -0.0058742347 -19.68784 0 394900 -19.68784 -19.68784 -0.0024850454 -0.0014044958 -0.008664211 0.0026135708 -19.68784 0 395000 -19.68784 -19.68784 -3.2831948e-05 -1.5413341e-05 -3.7663748e-05 -4.5418756e-05 -19.68784 0 395100 -19.68784 -19.68784 -1.2619338e-07 -1.269105e-07 1.392034e-08 -2.6558999e-07 -19.68784 0 395107 -19.68784 -19.68784 -1.9867679e-09 -4.1211682e-09 -1.0836873e-09 -7.5544829e-10 -19.68784 0 Loop time of 13.4851 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6867115839 -19.6878398698 -19.6878398698 Force two-norm initial, final = 0.184945 9.61256e-10 Force max component initial, final = 0.181626 2.95948e-10 Final line search alpha, max atom move = 0.5 1.47974e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.064 | 13.064 | 13.064 | 0.0 | 96.87 Neigh | 0.13358 | 0.13358 | 0.13358 | 0.0 | 0.99 Comm | 0.085397 | 0.085397 | 0.085397 | 0.0 | 0.63 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.0013628 | 0.0013628 | 0.0013628 | 0.0 | 0.01 Other | | 0.2009 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134724 ave 134724 max 134724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134724 Ave neighs/atom = 1161.41 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 : 395107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395107 -19.673882 -19.673882 16.619656 -0.7497713 1.1917783 49.41696 -19.673882 0 395200 -19.675264 -19.675264 -0.039496592 0.43767632 -0.36999703 -0.18616906 -19.675264 0 395300 -19.675285 -19.675285 -0.082975786 -0.1772057 -0.15107108 0.07934942 -19.675285 0 395400 -19.675286 -19.675286 0.011010218 0.20815248 -0.33097159 0.15584976 -19.675286 0 395500 -19.675286 -19.675286 0.034292352 -0.014542833 0.088940117 0.028479773 -19.675286 0 395600 -19.675287 -19.675287 0.034329747 0.06133854 0.047071695 -0.0054209952 -19.675287 0 395700 -19.675287 -19.675287 0.01174188 0.030020777 -0.0053629265 0.01056779 -19.675287 0 395800 -19.675287 -19.675287 0.0088962581 0.0064883821 0.014501842 0.0056985506 -19.675287 0 395900 -19.675287 -19.675287 0.0016421164 -0.00019830457 0.0033860778 0.0017385761 -19.675287 0 396000 -19.675287 -19.675287 -0.00036012061 -0.00022166283 -0.00037509167 -0.00048360735 -19.675287 0 396059 -19.675287 -19.675287 0.00026106679 0.0010308924 -0.0005493151 0.00030162303 -19.675287 0 Loop time of 18.1415 on 1 procs for 952 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.673882081 -19.6752868147 -19.6752868147 Force two-norm initial, final = 0.211158 5.08463e-06 Force max component initial, final = 0.207455 4.33036e-06 Final line search alpha, max atom move = 1 4.33036e-06 Iterations, force evaluations = 952 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.624 | 17.624 | 17.624 | 0.0 | 97.15 Neigh | 0.13625 | 0.13625 | 0.13625 | 0.0 | 0.75 Comm | 0.11118 | 0.11118 | 0.11118 | 0.0 | 0.61 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.00 Modify | 0.0017531 | 0.0017531 | 0.0017531 | 0.0 | 0.01 Other | | 0.2683 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134673 ave 134673 max 134673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134673 Ave neighs/atom = 1160.97 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 : 396059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396059 -19.661402 -19.661402 16.699814 -1.8990192 1.645526 50.352936 -19.661402 0 396100 -19.662745 -19.662745 0.20879027 1.7093274 -0.82765532 -0.2553013 -19.662745 0 396200 -19.662828 -19.662828 -0.028108587 -0.017442987 -0.00042123523 -0.06646154 -19.662828 0 396300 -19.662828 -19.662828 -0.01914623 -0.02875539 -0.024270697 -0.0044126025 -19.662828 0 396400 -19.662828 -19.662828 -0.0059362544 -0.038259879 0.053670198 -0.033219082 -19.662828 0 396500 -19.662829 -19.662829 -0.019877049 -0.015507959 -0.017190232 -0.026932955 -19.662829 0 396600 -19.662829 -19.662829 -0.00061493415 0.00096786452 0.0012825122 -0.0040951791 -19.662829 0 396700 -19.662829 -19.662829 0.00010775433 0.0003679715 0.00048184393 -0.00052655243 -19.662829 0 396715 -19.662829 -19.662829 3.7628461e-05 0.00027467031 0.00034950575 -0.00051129068 -19.662829 0 Loop time of 12.4088 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6614019547 -19.6628285645 -19.6628285645 Force two-norm initial, final = 0.215339 2.86306e-06 Force max component initial, final = 0.211486 2.14735e-06 Final line search alpha, max atom move = 1 2.14735e-06 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.051 | 12.051 | 12.051 | 0.0 | 97.11 Neigh | 0.095565 | 0.095565 | 0.095565 | 0.0 | 0.77 Comm | 0.076752 | 0.076752 | 0.076752 | 0.0 | 0.62 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0012217 | 0.0012217 | 0.0012217 | 0.0 | 0.01 Other | | 0.1842 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134587 ave 134587 max 134587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134587 Ave neighs/atom = 1160.23 Neighbor list builds = 45 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396715 -19.649997 -19.649997 15.627577 -2.6056055 1.7606021 47.727735 -19.649997 0 396800 -19.651238 -19.651238 -0.39411521 -0.57824616 0.46525367 -1.0693531 -19.651238 0 396900 -19.651266 -19.651266 0.21805989 0.21715126 0.25705786 0.17997056 -19.651266 0 397000 -19.651266 -19.651266 -0.021568354 -0.038623696 -0.019595091 -0.0064862747 -19.651266 0 397100 -19.651266 -19.651266 0.00024123113 -8.7885609e-05 0.00059105572 0.00022052328 -19.651266 0 397200 -19.651266 -19.651266 -2.1551549e-05 0.00016118232 -0.00025193401 2.6097043e-05 -19.651266 0 397300 -19.651266 -19.651266 -0.00026836824 -0.00023664313 -0.00028748657 -0.00028097502 -19.651266 0 397389 -19.651266 -19.651266 0.00016733149 4.1153125e-05 0.0003008237 0.00016001764 -19.651266 0 Loop time of 12.8018 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6499973688 -19.651265948 -19.651265948 Force two-norm initial, final = 0.204309 1.4469e-06 Force max component initial, final = 0.20056 1.26465e-06 Final line search alpha, max atom move = 1 1.26465e-06 Iterations, force evaluations = 674 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.43 | 12.43 | 12.43 | 0.0 | 97.09 Neigh | 0.10112 | 0.10112 | 0.10112 | 0.0 | 0.79 Comm | 0.07937 | 0.07937 | 0.07937 | 0.0 | 0.62 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0012312 | 0.0012312 | 0.0012312 | 0.0 | 0.01 Other | | 0.1902 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134474 ave 134474 max 134474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134474 Ave neighs/atom = 1159.26 Neighbor list builds = 47 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397389 -19.640002 -19.640002 13.874085 -2.9301409 1.6757149 42.87668 -19.640002 0 397400 -19.640792 -19.640792 -19.969493 -25.49062 -25.066601 -9.3512573 -19.640792 0 397500 -19.641023 -19.641023 0.11722459 0.098992827 0.1341224 0.11855854 -19.641023 0 397600 -19.641027 -19.641027 0.010298384 0.006814153 0.035363644 -0.011282646 -19.641027 0 397700 -19.641027 -19.641027 -0.048449417 0.011049486 -0.068564468 -0.08783327 -19.641027 0 397800 -19.641027 -19.641027 0.0042312313 0.0033620698 0.010139019 -0.00080739473 -19.641027 0 397900 -19.641027 -19.641027 -0.0063282255 0.0048620348 -0.0069383525 -0.016908359 -19.641027 0 398000 -19.641027 -19.641027 -0.00080145752 -0.0012177605 -0.00064194078 -0.00054467131 -19.641027 0 398045 -19.641027 -19.641027 -0.00021463629 -0.00013942811 -0.00024961188 -0.00025486889 -19.641027 0 Loop time of 12.5174 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6400020537 -19.6410270721 -19.6410270721 Force two-norm initial, final = 0.183733 1.66859e-06 Force max component initial, final = 0.180263 1.0715e-06 Final line search alpha, max atom move = 1 1.0715e-06 Iterations, force evaluations = 656 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.116 | 12.116 | 12.116 | 0.0 | 96.80 Neigh | 0.13468 | 0.13468 | 0.13468 | 0.0 | 1.08 Comm | 0.079118 | 0.079118 | 0.079118 | 0.0 | 0.63 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0012105 | 0.0012105 | 0.0012105 | 0.0 | 0.01 Other | | 0.1858 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134379 ave 134379 max 134379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134379 Ave neighs/atom = 1158.44 Neighbor list builds = 61 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398045 -19.631534 -19.631534 11.818839 -2.9079077 1.4743701 36.890055 -19.631534 0 398100 -19.632265 -19.632265 -2.2963035 -0.55508091 -1.1772821 -5.1565475 -19.632265 0 398200 -19.632298 -19.632298 0.040340604 0.42862378 -0.1034087 -0.20419327 -19.632298 0 398300 -19.632299 -19.632299 0.0317566 -0.0040723314 0.022380791 0.07696134 -19.632299 0 398400 -19.632299 -19.632299 0.00065721468 0.0011807936 0.0010657374 -0.00027488691 -19.632299 0 398500 -19.632299 -19.632299 -0.00051837059 -0.00045583986 -0.00077236922 -0.0003269027 -19.632299 0 398573 -19.632299 -19.632299 0.00011288908 1.3004897e-05 1.6529879e-05 0.00030913245 -19.632299 0 Loop time of 10.0591 on 1 procs for 528 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6315337964 -19.6322992663 -19.6322992663 Force two-norm initial, final = 0.15823 1.84509e-06 Force max component initial, final = 0.155163 1.30023e-06 Final line search alpha, max atom move = 0.5 6.50113e-07 Iterations, force evaluations = 528 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7685 | 9.7685 | 9.7685 | 0.0 | 97.11 Neigh | 0.078996 | 0.078996 | 0.078996 | 0.0 | 0.79 Comm | 0.062026 | 0.062026 | 0.062026 | 0.0 | 0.62 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.01 Other | | 0.1484 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134358 ave 134358 max 134358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134358 Ave neighs/atom = 1158.26 Neighbor list builds = 35 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398573 -19.624608 -19.624608 9.6972582 -2.6573062 1.2708714 30.478209 -19.624608 0 398600 -19.62509 -19.62509 -0.84369271 -0.27898934 1.8008118 -4.0529006 -19.62509 0 398700 -19.625134 -19.625134 -0.061685387 -0.65370532 -0.033087332 0.50173649 -19.625134 0 398800 -19.625135 -19.625135 0.094073892 0.056223451 0.097337993 0.12866023 -19.625135 0 398900 -19.625136 -19.625136 0.00068463786 0.13053493 -0.0030868567 -0.12539416 -19.625136 0 399000 -19.625137 -19.625137 0.023904816 0.019999039 0.027907845 0.023807566 -19.625137 0 399100 -19.625137 -19.625137 -0.0084571344 -0.0090767121 -0.014327402 -0.0019672895 -19.625137 0 399200 -19.625137 -19.625137 -0.0019893485 -0.0040001855 -0.0024713298 0.00050346969 -19.625137 0 399300 -19.625137 -19.625137 -0.00028129285 0.0011188768 -0.00070020342 -0.0012625519 -19.625137 0 399400 -19.625137 -19.625137 0.00024785758 0.00051557507 0.00045535043 -0.00022735275 -19.625137 0 399500 -19.625137 -19.625137 2.410004e-05 -3.3857417e-06 3.6402004e-06 7.2045662e-05 -19.625137 0 399600 -19.625137 -19.625137 -3.5079767e-06 -8.5713999e-07 6.5821946e-07 -1.032501e-05 -19.625137 0 399630 -19.625137 -19.625137 -1.3206528e-09 1.856747e-08 -1.6852019e-08 -5.6774096e-09 -19.625137 0 Loop time of 19.928 on 1 procs for 1057 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 = -19.6246081136 -19.6251369796 -19.6251369796 Force two-norm initial, final = 0.130845 6.1877e-09 Force max component initial, final = 0.128245 1.50925e-09 Final line search alpha, max atom move = 0.5 7.54625e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.443 | 19.443 | 19.443 | 0.0 | 97.57 Neigh | 0.064168 | 0.064168 | 0.064168 | 0.0 | 0.32 Comm | 0.11965 | 0.11965 | 0.11965 | 0.0 | 0.60 Output | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.00 Modify | 0.0019724 | 0.0019724 | 0.0019724 | 0.0 | 0.01 Other | | 0.2988 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134362 ave 134362 max 134362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134362 Ave neighs/atom = 1158.29 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 399630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399630 -19.619196 -19.619196 7.5592936 -2.2217342 0.96933494 23.93028 -19.619196 0 399700 -19.619516 -19.619516 0.79603341 0.86088611 1.1994257 0.32778846 -19.619516 0 399800 -19.619526 -19.619526 -0.39272395 -0.90301453 -0.057704918 -0.2174524 -19.619526 0 399900 -19.619527 -19.619527 -0.18500749 -0.18924804 -0.27931516 -0.086459252 -19.619527 0 400000 -19.619528 -19.619528 0.0027873042 0.0026168683 0.0074467247 -0.0017016804 -19.619528 0 400100 -19.619528 -19.619528 0.0023881002 0.0092292825 -0.0015217608 -0.00054322119 -19.619528 0 400200 -19.619528 -19.619528 0.0035053958 0.00058773128 0.0070811464 0.0028473096 -19.619528 0 400300 -19.619528 -19.619528 0.0021502786 0.012383741 -0.010179558 0.0042466529 -19.619528 0 400400 -19.619528 -19.619528 -0.0001365672 -0.0017904102 -0.00051941951 0.0019001281 -19.619528 0 400500 -19.619528 -19.619528 8.6282757e-05 9.8453187e-05 0.00010296336 5.7431726e-05 -19.619528 0 400600 -19.619528 -19.619528 6.7680272e-07 -1.7623276e-05 2.7884863e-05 -8.2311785e-06 -19.619528 0 400700 -19.619528 -19.619528 -1.2760529e-06 -1.581456e-06 -4.8487086e-07 -1.761832e-06 -19.619528 0 400800 -19.619528 -19.619528 -5.0651239e-08 -1.0085257e-08 6.0158942e-09 -1.4788435e-07 -19.619528 0 400900 -19.619528 -19.619528 -1.6331433e-10 -4.1132551e-10 -3.6195681e-10 2.8333935e-10 -19.619528 0 400929 -19.619528 -19.619528 4.794657e-10 4.1398839e-10 2.1096931e-10 8.1343941e-10 -19.619528 0 Loop time of 24.3584 on 1 procs for 1299 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6191958209 -19.6195282508 -19.6195282508 Force two-norm initial, final = 0.102802 3.99893e-12 Force max component initial, final = 0.100726 3.42389e-12 Final line search alpha, max atom move = 1 3.42389e-12 Iterations, force evaluations = 1299 2595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.788 | 23.788 | 23.788 | 0.0 | 97.66 Neigh | 0.058756 | 0.058756 | 0.058756 | 0.0 | 0.24 Comm | 0.14329 | 0.14329 | 0.14329 | 0.0 | 0.59 Output | 0.00050521 | 0.00050521 | 0.00050521 | 0.0 | 0.00 Modify | 0.0024154 | 0.0024154 | 0.0024154 | 0.0 | 0.01 Other | | 0.3654 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134369 ave 134369 max 134369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134369 Ave neighs/atom = 1158.35 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 : 400929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400929 -19.615253 -19.615253 5.4800919 -1.7099484 0.70912567 17.441098 -19.615253 0 401000 -19.615431 -19.615431 -0.57397441 -1.6091936 0.093488667 -0.20621832 -19.615431 0 401100 -19.615435 -19.615435 -0.034777214 -0.094957068 0.066807394 -0.076181968 -19.615435 0 401200 -19.615435 -19.615435 -0.00081053221 -0.018495248 0.0052625428 0.010801109 -19.615435 0 401300 -19.615435 -19.615435 -0.00017348519 -0.00021021871 0.00062781183 -0.0009380487 -19.615435 0 401400 -19.615435 -19.615435 0.0004078163 0.00034421114 0.00050364944 0.00037558832 -19.615435 0 401500 -19.615435 -19.615435 1.8827222e-06 -6.2848995e-05 -6.1576936e-05 0.0001300741 -19.615435 0 401600 -19.615435 -19.615435 -0.00016745641 -0.00012797991 -0.00024531295 -0.00012907635 -19.615435 0 401671 -19.615435 -19.615435 -3.2306451e-08 -9.6239093e-07 9.610519e-07 -9.5580321e-08 -19.615435 0 Loop time of 13.8356 on 1 procs for 742 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 = -19.6152528981 -19.6154350875 -19.6154350875 Force two-norm initial, final = 0.0749876 2.24053e-08 Force max component initial, final = 0.0734319 4.73578e-09 Final line search alpha, max atom move = 0.5 2.36789e-09 Iterations, force evaluations = 742 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.511 | 13.511 | 13.511 | 0.0 | 97.66 Neigh | 0.033713 | 0.033713 | 0.033713 | 0.0 | 0.24 Comm | 0.082243 | 0.082243 | 0.082243 | 0.0 | 0.59 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0014613 | 0.0014613 | 0.0014613 | 0.0 | 0.01 Other | | 0.2066 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134342 ave 134342 max 134342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134342 Ave neighs/atom = 1158.12 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 : 401671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401671 -19.612739 -19.612739 3.4912166 -1.122302 0.46468415 11.131268 -19.612739 0 401700 -19.612812 -19.612812 -0.018723533 -0.010900248 0.19002732 -0.23529768 -19.612812 0 401800 -19.612818 -19.612818 -0.023738466 -0.04114425 0.016303741 -0.04637489 -19.612818 0 401900 -19.612818 -19.612818 0.0033231357 -0.054878449 0.009986732 0.054861124 -19.612818 0 402000 -19.612818 -19.612818 -0.00060453294 -0.00080596807 0.0012183623 -0.0022259931 -19.612818 0 402100 -19.612818 -19.612818 0.00080154719 0.0008433111 0.0010631595 0.00049817099 -19.612818 0 402200 -19.612818 -19.612818 0.00031891359 0.00036947619 0.00042267432 0.00016459027 -19.612818 0 402300 -19.612818 -19.612818 1.1686676e-05 9.6988963e-08 -2.826229e-05 6.3225329e-05 -19.612818 0 402336 -19.612818 -19.612818 3.0640873e-05 3.6014468e-05 2.3999562e-05 3.190859e-05 -19.612818 0 Loop time of 12.7488 on 1 procs for 665 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6127387538 -19.6128178176 -19.6128178176 Force two-norm initial, final = 0.0479121 2.39876e-07 Force max component initial, final = 0.046875 1.51682e-07 Final line search alpha, max atom move = 1 1.51682e-07 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.437 | 12.437 | 12.437 | 0.0 | 97.55 Neigh | 0.041465 | 0.041465 | 0.041465 | 0.0 | 0.33 Comm | 0.077124 | 0.077124 | 0.077124 | 0.0 | 0.60 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0012405 | 0.0012405 | 0.0012405 | 0.0 | 0.01 Other | | 0.1919 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134281 ave 134281 max 134281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134281 Ave neighs/atom = 1157.59 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 : 402336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402336 -19.611626 -19.611626 1.5807731 -0.45458429 0.21255802 4.9843457 -19.611626 0 402400 -19.611645 -19.611645 -0.22463064 -0.22526467 -0.28631602 -0.16231124 -19.611645 0 402500 -19.611646 -19.611646 0.0064668954 0.087389984 -0.054372811 -0.013616487 -19.611646 0 402600 -19.611646 -19.611646 0.024444593 0.077501632 0.061077351 -0.065245205 -19.611646 0 402700 -19.611647 -19.611647 0.054177912 -0.073702138 0.042977178 0.1932587 -19.611647 0 402800 -19.611647 -19.611647 0.0012279525 0.0013710194 0.0036599034 -0.0013470653 -19.611647 0 402900 -19.611647 -19.611647 -0.0033162141 -0.0045799445 -0.004743565 -0.00062513291 -19.611647 0 403000 -19.611647 -19.611647 1.6348251e-05 -8.1276578e-05 0.00080889477 -0.00067857344 -19.611647 0 403100 -19.611647 -19.611647 -7.3942041e-05 -0.00012861371 1.7771055e-05 -0.00011098346 -19.611647 0 403172 -19.611647 -19.611647 3.3792933e-07 3.7120019e-06 1.8301085e-07 -2.8812248e-06 -19.611647 0 Loop time of 15.712 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6116255411 -19.6116469415 -19.6116469415 Force two-norm initial, final = 0.0215468 2.45447e-08 Force max component initial, final = 0.0209923 1.56347e-08 Final line search alpha, max atom move = 1 1.56347e-08 Iterations, force evaluations = 836 1669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.359 | 15.359 | 15.359 | 0.0 | 97.75 Neigh | 0.021071 | 0.021071 | 0.021071 | 0.0 | 0.13 Comm | 0.093052 | 0.093052 | 0.093052 | 0.0 | 0.59 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.0015764 | 0.0015764 | 0.0015764 | 0.0 | 0.01 Other | | 0.2367 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134325 ave 134325 max 134325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134325 Ave neighs/atom = 1157.97 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 : 403172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403172 -19.6119 -19.6119 -0.3572364 0.10823805 -0.075384524 -1.1045627 -19.6119 0 403200 -19.611907 -19.611907 -0.10856984 -0.024326084 -0.087175253 -0.21420818 -19.611907 0 403300 -19.611908 -19.611908 0.0069729346 -0.00065916589 0.06652844 -0.04495047 -19.611908 0 403400 -19.611908 -19.611908 -0.022145527 -0.041581003 -0.0052402194 -0.019615358 -19.611908 0 403500 -19.611908 -19.611908 0.0095934899 -0.0084173768 0.019465706 0.01773214 -19.611908 0 403600 -19.611908 -19.611908 7.1998573e-06 0.0081179961 0.0012956431 -0.0093920397 -19.611908 0 403700 -19.611908 -19.611908 0.00018981671 -0.00038410021 1.5557038e-05 0.00093799331 -19.611908 0 403800 -19.611908 -19.611908 -2.6522816e-05 1.1846914e-05 7.9982417e-06 -9.9413604e-05 -19.611908 0 403887 -19.611908 -19.611908 -1.5837001e-08 4.7236953e-06 -5.5922228e-06 8.2101645e-07 -19.611908 0 Loop time of 13.544 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6119003793 -19.6119078735 -19.6119078735 Force two-norm initial, final = 0.00532773 1.12625e-07 Force max component initial, final = 0.00465231 2.35536e-08 Final line search alpha, max atom move = 0.5 1.17768e-08 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.255 | 13.255 | 13.255 | 0.0 | 97.87 Neigh | 0.0053501 | 0.0053501 | 0.0053501 | 0.0 | 0.04 Comm | 0.079451 | 0.079451 | 0.079451 | 0.0 | 0.59 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.0013425 | 0.0013425 | 0.0013425 | 0.0 | 0.01 Other | | 0.2025 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134297 ave 134297 max 134297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134297 Ave neighs/atom = 1157.73 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 : 403887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403887 -19.613567 -19.613567 -2.1522951 0.72700923 -0.2918247 -6.8920698 -19.613567 0 403900 -19.613596 -19.613596 -0.28425545 0.84638922 -1.4066762 -0.29247934 -19.613596 0 404000 -19.613602 -19.613602 0.17198067 0.45223065 0.18909637 -0.12538501 -19.613602 0 404100 -19.613603 -19.613603 -0.12984414 0.025500376 -0.22523571 -0.1897971 -19.613603 0 404200 -19.613603 -19.613603 0.01165815 0.10671354 -0.0965615 0.024822417 -19.613603 0 404300 -19.613603 -19.613603 0.0021625158 -0.0069063202 0.0098894498 0.0035044178 -19.613603 0 404400 -19.613603 -19.613603 -0.0010456289 -0.00053963605 -0.0016416306 -0.0009556201 -19.613603 0 404500 -19.613603 -19.613603 0.00048112384 -0.00097055154 0.0020155282 0.00039839483 -19.613603 0 404600 -19.613603 -19.613603 5.1209343e-05 0.00021782874 0.00023270342 -0.00029690414 -19.613603 0 404700 -19.613603 -19.613603 -4.0106981e-05 -4.8970061e-05 -3.8000932e-05 -3.3349949e-05 -19.613603 0 404800 -19.613603 -19.613603 4.5340488e-07 -1.1244394e-06 3.5690257e-07 2.1277515e-06 -19.613603 0 404900 -19.613603 -19.613603 2.696926e-07 8.4291562e-07 5.168746e-07 -5.5071242e-07 -19.613603 0 405000 -19.613603 -19.613603 -2.5763797e-09 1.4422779e-08 -1.9428573e-08 -2.7233451e-09 -19.613603 0 405100 -19.613603 -19.613603 2.1320952e-09 5.8012507e-09 -1.820085e-09 2.41512e-09 -19.613603 0 405200 -19.613603 -19.613603 -2.3391867e-09 -7.1431177e-10 -2.0234628e-09 -4.2797856e-09 -19.613603 0 405258 -19.613603 -19.613603 -1.1825037e-09 -9.9280361e-10 -1.4165487e-09 -1.1381586e-09 -19.613603 0 Loop time of 25.7415 on 1 procs for 1371 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6135674022 -19.613603468 -19.613603468 Force two-norm initial, final = 0.0297328 8.88621e-12 Force max component initial, final = 0.0290283 5.96583e-12 Final line search alpha, max atom move = 1 5.96583e-12 Iterations, force evaluations = 1371 2740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.183 | 25.183 | 25.183 | 0.0 | 97.83 Neigh | 0.016138 | 0.016138 | 0.016138 | 0.0 | 0.06 Comm | 0.15119 | 0.15119 | 0.15119 | 0.0 | 0.59 Output | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.00 Modify | 0.0026379 | 0.0026379 | 0.0026379 | 0.0 | 0.01 Other | | 0.3884 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134284 ave 134284 max 134284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134284 Ave neighs/atom = 1157.62 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 : 405258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405258 -19.616647 -19.616647 -3.9462687 1.2569875 -0.53224395 -12.56355 -19.616647 0 405300 -19.616748 -19.616748 0.057753068 -0.25242582 0.19853903 0.22714599 -19.616748 0 405400 -19.616753 -19.616753 0.126131 0.18479319 -0.063823629 0.25742343 -19.616753 0 405500 -19.616753 -19.616753 -0.042890018 -0.021315855 -0.042033143 -0.065321055 -19.616753 0 405600 -19.616753 -19.616753 0.10328815 0.16613332 0.091902947 0.051828175 -19.616753 0 405700 -19.616753 -19.616753 0.010656361 0.02007725 0.0080910864 0.003800747 -19.616753 0 405800 -19.616753 -19.616753 0.0002987047 0.00053376777 0.00042294604 -6.0599694e-05 -19.616753 0 405900 -19.616753 -19.616753 0.00089700328 0.00083631043 0.0013878174 0.000466882 -19.616753 0 406000 -19.616753 -19.616753 4.4891139e-06 -2.1568135e-06 8.6134297e-06 7.0107254e-06 -19.616753 0 406100 -19.616753 -19.616753 8.2860616e-07 1.0544323e-06 1.0721715e-07 1.324169e-06 -19.616753 0 406200 -19.616753 -19.616753 2.4478028e-07 5.562444e-07 3.6741371e-08 1.4135506e-07 -19.616753 0 406237 -19.616753 -19.616753 -6.0751355e-09 -5.3795396e-09 -6.4043133e-09 -6.4415536e-09 -19.616753 0 Loop time of 18.128 on 1 procs for 979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.616647181 -19.6167534198 -19.6167534198 Force two-norm initial, final = 0.0540512 1.15018e-10 Force max component initial, final = 0.0529113 2.71285e-11 Final line search alpha, max atom move = 1 2.71285e-11 Iterations, force evaluations = 979 1955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.728 | 17.728 | 17.728 | 0.0 | 97.79 Neigh | 0.02104 | 0.02104 | 0.02104 | 0.0 | 0.12 Comm | 0.10575 | 0.10575 | 0.10575 | 0.0 | 0.58 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.0017934 | 0.0017934 | 0.0017934 | 0.0 | 0.01 Other | | 0.271 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134252 ave 134252 max 134252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134252 Ave neighs/atom = 1157.34 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 : 406237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406237 -19.621175 -19.621175 -5.7132276 1.7236705 -0.75019319 -18.11316 -19.621175 0 406300 -19.621382 -19.621382 0.41723267 0.74026959 0.17677122 0.3346572 -19.621382 0 406400 -19.621392 -19.621392 0.38849823 0.35633165 0.087013039 0.72215001 -19.621392 0 406500 -19.621392 -19.621392 -0.0060265907 0.00070690872 0.077056295 -0.095842975 -19.621392 0 406600 -19.621392 -19.621392 -0.0071911326 -0.0096775638 -0.0074862049 -0.0044096291 -19.621392 0 406700 -19.621393 -19.621393 0.0018244405 0.0020805013 0.00082694379 0.0025658766 -19.621393 0 406800 -19.621393 -19.621393 0.00056372503 0.00047059783 0.0012428487 -2.2271456e-05 -19.621393 0 406900 -19.621393 -19.621393 5.5171097e-06 1.3984495e-05 2.0421426e-06 5.2469158e-07 -19.621393 0 407000 -19.621393 -19.621393 -4.4903389e-07 -5.5746869e-07 -2.6128334e-06 1.8232004e-06 -19.621393 0 407100 -19.621393 -19.621393 -2.1069516e-10 5.3501479e-11 8.5896583e-11 -7.7148353e-10 -19.621393 0 407200 -19.621393 -19.621393 4.9839365e-10 3.1465456e-10 -3.9542875e-12 1.1844807e-09 -19.621393 0 407223 -19.621393 -19.621393 1.075525e-10 -1.7142033e-11 2.9222729e-10 4.7572251e-11 -19.621393 0 Loop time of 18.7281 on 1 procs for 986 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6211750721 -19.6213925319 -19.6213925319 Force two-norm initial, final = 0.0778451 1.27942e-12 Force max component initial, final = 0.0762717 1.23028e-12 Final line search alpha, max atom move = 1 1.23028e-12 Iterations, force evaluations = 986 1971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.301 | 18.301 | 18.301 | 0.0 | 97.72 Neigh | 0.034154 | 0.034154 | 0.034154 | 0.0 | 0.18 Comm | 0.10965 | 0.10965 | 0.10965 | 0.0 | 0.59 Output | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.00 Modify | 0.0018742 | 0.0018742 | 0.0018742 | 0.0 | 0.01 Other | | 0.2809 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134341 ave 134341 max 134341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134341 Ave neighs/atom = 1158.11 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 : 407223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407223 -19.627193 -19.627193 -7.4672728 2.0952816 -0.97512999 -23.52197 -19.627193 0 407300 -19.627558 -19.627558 -0.015732704 0.051992148 -0.12449448 0.025304217 -19.627558 0 407400 -19.627561 -19.627561 -0.042653993 -0.002371954 -0.087716899 -0.037873125 -19.627561 0 407500 -19.627562 -19.627562 -0.00058325746 -0.0017877933 0.0035423439 -0.003504323 -19.627562 0 407600 -19.627562 -19.627562 0.00012693826 -0.0014031331 -0.00048344757 0.0022673955 -19.627562 0 407700 -19.627562 -19.627562 0.00032748062 0.0007614192 0.0014086124 -0.0011875897 -19.627562 0 407800 -19.627562 -19.627562 0.00045910021 0.00075823194 0.00061837244 6.962448e-07 -19.627562 0 407869 -19.627562 -19.627562 -2.3880527e-05 -8.9786489e-05 -1.9883943e-05 3.802885e-05 -19.627562 0 Loop time of 12.2722 on 1 procs for 646 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6271931371 -19.6275618016 -19.6275618016 Force two-norm initial, final = 0.101007 4.21362e-07 Force max component initial, final = 0.0990252 3.7787e-07 Final line search alpha, max atom move = 1 3.7787e-07 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.963 | 11.963 | 11.963 | 0.0 | 97.48 Neigh | 0.048477 | 0.048477 | 0.048477 | 0.0 | 0.40 Comm | 0.074172 | 0.074172 | 0.074172 | 0.0 | 0.60 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.01 Other | | 0.1847 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134397 ave 134397 max 134397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134397 Ave neighs/atom = 1158.59 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 : 407869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407869 -19.634738 -19.634738 -9.1704638 2.3396805 -1.1712465 -28.679825 -19.634738 0 407900 -19.635234 -19.635234 1.0445422 -0.48870522 -2.207522 5.8298538 -19.635234 0 408000 -19.635293 -19.635293 0.37661838 0.63476879 -1.7545251e-06 0.4950881 -19.635293 0 408100 -19.635294 -19.635294 0.023014966 0.012799905 0.032001411 0.024243583 -19.635294 0 408200 -19.635294 -19.635294 0.010879688 0.055379443 0.015216724 -0.037957102 -19.635294 0 408300 -19.635294 -19.635294 -0.0005077534 -0.0037130296 0.00095864851 0.0012311209 -19.635294 0 408400 -19.635294 -19.635294 -0.00041195865 -3.8658307e-05 -0.00098600234 -0.00021121529 -19.635294 0 408500 -19.635294 -19.635294 -6.1577788e-05 -0.00010885653 -2.9454866e-05 -4.6421971e-05 -19.635294 0 408575 -19.635294 -19.635294 7.4987682e-09 -1.1062788e-08 9.6799406e-08 -6.3240314e-08 -19.635294 0 Loop time of 14.2423 on 1 procs for 706 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 = -19.6347379886 -19.6352937278 -19.6352937278 Force two-norm initial, final = 0.123054 3.98341e-08 Force max component initial, final = 0.120704 8.57048e-09 Final line search alpha, max atom move = 0.5 4.28524e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.326 | 13.326 | 13.326 | 0.0 | 93.56 Neigh | 0.14556 | 0.14556 | 0.14556 | 0.0 | 1.02 Comm | 0.097846 | 0.097846 | 0.097846 | 0.0 | 0.69 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.4196 | 0.4196 | 0.4196 | 0.0 | 2.95 Other | | 0.2532 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134407 ave 134407 max 134407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134407 Ave neighs/atom = 1158.68 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408575 -19.643813 -19.643813 -10.764862 2.4373991 -1.3357914 -33.396193 -19.643813 0 408600 -19.644484 -19.644484 0.73252751 0.90707902 -0.24747822 1.5379817 -19.644484 0 408700 -19.64456 -19.64456 0.81168599 0.1682009 1.9112708 0.35558626 -19.64456 0 408800 -19.644578 -19.644578 -0.32127491 -0.81738239 -0.39399507 0.24755274 -19.644578 0 408900 -19.64458 -19.64458 0.013105676 0.098247208 0.21215095 -0.27108113 -19.64458 0 409000 -19.644581 -19.644581 -0.019420857 0.038158869 -0.0034608577 -0.092960581 -19.644581 0 409100 -19.644581 -19.644581 0.00194937 -0.069672731 0.029989636 0.045531205 -19.644581 0 409200 -19.644581 -19.644581 0.012298579 0.021315666 0.016292544 -0.00071247337 -19.644581 0 409300 -19.644581 -19.644581 0.0034379529 0.00045740461 0.030691495 -0.020835041 -19.644581 0 409400 -19.644581 -19.644581 -0.04055475 -0.014165797 -0.096669691 -0.010828763 -19.644581 0 409500 -19.644582 -19.644582 0.018559105 0.034344955 0.015158775 0.006173586 -19.644582 0 409600 -19.644582 -19.644582 -0.027218361 -0.02199847 -0.027240674 -0.032415939 -19.644582 0 409700 -19.644582 -19.644582 0.0047093706 0.01096611 0.0083496156 -0.0051876139 -19.644582 0 409800 -19.644582 -19.644582 0.00013112031 -0.00035027247 -0.00019330458 0.00093693797 -19.644582 0 409900 -19.644582 -19.644582 -0.00028245465 -0.00025914361 -0.00023731451 -0.00035090582 -19.644582 0 409904 -19.644582 -19.644582 -2.00027e-05 -2.4857573e-05 -2.5770923e-05 -9.3796036e-06 -19.644582 0 Loop time of 22.7418 on 1 procs for 1329 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6438125122 -19.6445815327 -19.6445815327 Force two-norm initial, final = 0.143178 1.76807e-07 Force max component initial, final = 0.140504 1.08383e-07 Final line search alpha, max atom move = 1 1.08383e-07 Iterations, force evaluations = 1329 2655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.105 | 22.105 | 22.105 | 0.0 | 97.20 Neigh | 0.1748 | 0.1748 | 0.1748 | 0.0 | 0.77 Comm | 0.12967 | 0.12967 | 0.12967 | 0.0 | 0.57 Output | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.00 Modify | 0.0017226 | 0.0017226 | 0.0017226 | 0.0 | 0.01 Other | | 0.3305 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134442 ave 134442 max 134442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134442 Ave neighs/atom = 1158.98 Neighbor list builds = 88 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409904 -19.654344 -19.654344 -12.201755 2.2848098 -1.4278584 -37.462215 -19.654344 0 410000 -19.655329 -19.655329 -0.15604988 0.12238779 -0.21586797 -0.37466947 -19.655329 0 410100 -19.655332 -19.655332 -0.14628234 -0.1186531 -0.1467138 -0.17348011 -19.655332 0 410200 -19.655332 -19.655332 0.0037667286 0.021116997 0.0040935417 -0.013910353 -19.655332 0 410207 -19.655332 -19.655332 -0.00033630942 -0.00026966998 -0.0019841118 0.0012448535 -19.655332 0 Loop time of 5.25511 on 1 procs for 303 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6543440256 -19.655331992 -19.655331992 Force two-norm initial, final = 0.160456 1.45372e-05 Force max component initial, final = 0.157545 8.34064e-06 Final line search alpha, max atom move = 1 8.34064e-06 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0662 | 5.0662 | 5.0662 | 0.0 | 96.40 Neigh | 0.080173 | 0.080173 | 0.080173 | 0.0 | 1.53 Comm | 0.032006 | 0.032006 | 0.032006 | 0.0 | 0.61 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.01 Other | | 0.07627 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134541 ave 134541 max 134541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134541 Ave neighs/atom = 1159.84 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410207 -19.666112 -19.666112 -13.328474 1.8847497 -1.4264243 -40.443748 -19.666112 0 410300 -19.667262 -19.667262 -0.7547381 -1.0920344 1.5369564 -2.7091362 -19.667262 0 410400 -19.667285 -19.667285 0.045217679 0.11541134 0.020890189 -0.00064848995 -19.667285 0 410500 -19.667285 -19.667285 0.053844657 0.12514191 0.10845814 -0.072066077 -19.667285 0 410600 -19.667285 -19.667285 -0.016610245 -0.0065731374 0.0051988661 -0.048456462 -19.667285 0 410700 -19.667285 -19.667285 -0.0014520051 -0.0049892456 -0.0082196137 0.0088528441 -19.667285 0 410800 -19.667285 -19.667285 0.0073061809 0.0091771089 0.011450875 0.0012905583 -19.667285 0 410900 -19.667285 -19.667285 -0.0087459284 -0.005464854 -0.0081687423 -0.012604189 -19.667285 0 411000 -19.667285 -19.667285 -0.0058499281 -0.0080884213 -0.0070758091 -0.0023855539 -19.667285 0 411100 -19.667285 -19.667285 -0.00021187119 0.00081727092 0.00089163661 -0.0023445211 -19.667285 0 411200 -19.667285 -19.667285 0.0034085162 0.0039389379 0.003653284 0.0026333267 -19.667285 0 411300 -19.667285 -19.667285 0.0006865645 3.4899228e-05 0.00032300033 0.001701794 -19.667285 0 411400 -19.667285 -19.667285 -0.00081969356 -0.00089778106 -0.00093866344 -0.00062263618 -19.667285 0 411500 -19.667285 -19.667285 0.00017471292 0.00048406145 0.0004225294 -0.00038245208 -19.667285 0 411600 -19.667285 -19.667285 0.00016711627 -5.7895427e-05 5.561913e-06 0.00055368234 -19.667285 0 411608 -19.667285 -19.667285 0.00045461689 0.0002705702 0.00013560647 0.00095767399 -19.667285 0 Loop time of 24.4301 on 1 procs for 1401 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.666111905 -19.6672850905 -19.6672850905 Force two-norm initial, final = 0.173056 4.26376e-06 Force max component initial, final = 0.170005 4.02573e-06 Final line search alpha, max atom move = 1 4.02573e-06 Iterations, force evaluations = 1401 2799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.8 | 23.8 | 23.8 | 0.0 | 97.42 Neigh | 0.13547 | 0.13547 | 0.13547 | 0.0 | 0.55 Comm | 0.13592 | 0.13592 | 0.13592 | 0.0 | 0.56 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.0018351 | 0.0018351 | 0.0018351 | 0.0 | 0.01 Other | | 0.356 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134620 ave 134620 max 134620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134620 Ave neighs/atom = 1160.52 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 : 411608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411608 -19.678631 -19.678631 -13.853758 1.2293832 -1.2256479 -41.565011 -19.678631 0 411700 -19.679866 -19.679866 -2.6300658 -4.2584873 -0.79853541 -2.8331747 -19.679866 0 411800 -19.67989 -19.67989 -0.020381072 0.022834963 0.0085594527 -0.092537633 -19.67989 0 411900 -19.67989 -19.67989 0.0028852731 0.022866615 -0.02655624 0.012345444 -19.67989 0 412000 -19.679891 -19.679891 -0.00044088095 0.00054797089 -0.00032564864 -0.0015449651 -19.679891 0 412100 -19.679891 -19.679891 -0.00027511357 0.00066807064 -0.00082857053 -0.00066484081 -19.679891 0 412200 -19.679891 -19.679891 -0.00017671243 -0.00021890489 -3.5142936e-05 -0.00027608946 -19.679891 0 412300 -19.679891 -19.679891 -0.00019388692 -0.00021987143 -9.0273811e-05 -0.0002715155 -19.679891 0 412400 -19.679891 -19.679891 3.0130623e-05 1.1942708e-05 4.3876414e-05 3.4572746e-05 -19.679891 0 412500 -19.679891 -19.679891 -8.1055404e-07 5.9073446e-07 -4.4156059e-06 1.3932093e-06 -19.679891 0 412504 -19.679891 -19.679891 2.5374889e-06 -4.7503176e-06 3.2529126e-07 1.2037493e-05 -19.679891 0 Loop time of 16.8993 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6786308899 -19.6798906119 -19.6798906119 Force two-norm initial, final = 0.177692 5.7702e-08 Force max component initial, final = 0.174632 5.05774e-08 Final line search alpha, max atom move = 1 5.05774e-08 Iterations, force evaluations = 896 1791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.415 | 16.415 | 16.415 | 0.0 | 97.14 Neigh | 0.14441 | 0.14441 | 0.14441 | 0.0 | 0.85 Comm | 0.094611 | 0.094611 | 0.094611 | 0.0 | 0.56 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.01 Other | | 0.2433 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134680 ave 134680 max 134680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134680 Ave neighs/atom = 1161.03 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412504 -19.691012 -19.691012 -13.431861 0.18209441 -0.74203358 -39.735644 -19.691012 0 412600 -19.692175 -19.692175 0.009815519 0.048847287 0.040130576 -0.059531306 -19.692175 0 412700 -19.692182 -19.692182 0.086114291 -0.13755969 0.29607187 0.099830692 -19.692182 0 412800 -19.692182 -19.692182 -0.0041587863 -0.00043626172 -0.018154303 0.0061142059 -19.692182 0 412900 -19.692182 -19.692182 0.0028122842 0.0084639158 0.013021549 -0.013048613 -19.692182 0 413000 -19.692182 -19.692182 -0.00099990972 -0.0008946246 -0.00073089629 -0.0013742083 -19.692182 0 413100 -19.692182 -19.692182 1.9478549e-05 -6.2925223e-05 -4.0894532e-05 0.0001622554 -19.692182 0 413200 -19.692182 -19.692182 0.00015341978 0.00016174609 0.00018402037 0.00011449287 -19.692182 0 413213 -19.692182 -19.692182 1.3747256e-07 1.5275657e-07 -5.1323733e-07 7.7289843e-07 -19.692182 0 Loop time of 13.2519 on 1 procs for 709 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 = -19.6910119701 -19.6921819826 -19.6921819826 Force two-norm initial, final = 0.169758 7.04799e-08 Force max component initial, final = 0.166863 1.35861e-08 Final line search alpha, max atom move = 0.5 6.79304e-09 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.857 | 12.857 | 12.857 | 0.0 | 97.02 Neigh | 0.12878 | 0.12878 | 0.12878 | 0.0 | 0.97 Comm | 0.074606 | 0.074606 | 0.074606 | 0.0 | 0.56 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.01 Other | | 0.1903 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134689 ave 134689 max 134689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134689 Ave neighs/atom = 1161.11 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 : 413213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413213 -19.701874 -19.701874 -11.608225 -1.1779436 0.16167753 -33.808408 -19.701874 0 413300 -19.702733 -19.702733 0.20315235 0.31570402 0.50287217 -0.20911915 -19.702733 0 413400 -19.702737 -19.702737 -0.081517264 -0.29897171 0.28523593 -0.23081601 -19.702737 0 413500 -19.702738 -19.702738 0.0076416226 0.0019083084 0.016584899 0.0044316606 -19.702738 0 413600 -19.702738 -19.702738 0.0019693191 0.0031777343 -0.0036452617 0.0063754847 -19.702738 0 413700 -19.702738 -19.702738 -0.00026852113 -6.5339719e-05 -6.0924807e-05 -0.00067929885 -19.702738 0 413800 -19.702738 -19.702738 4.448887e-05 5.6093393e-06 6.2661645e-05 6.5195626e-05 -19.702738 0 413900 -19.702738 -19.702738 -7.7411275e-06 -9.1053071e-06 -8.3178787e-06 -5.8001966e-06 -19.702738 0 413919 -19.702738 -19.702738 4.0192917e-09 3.2230808e-09 5.0360097e-09 3.7987847e-09 -19.702738 0 Loop time of 13.205 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7018737823 -19.7027375878 -19.7027375878 Force two-norm initial, final = 0.144533 2.51256e-09 Force max component initial, final = 0.141906 5.02184e-10 Final line search alpha, max atom move = 0.5 2.51092e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.843 | 12.843 | 12.843 | 0.0 | 97.26 Neigh | 0.096651 | 0.096651 | 0.096651 | 0.0 | 0.73 Comm | 0.073017 | 0.073017 | 0.073017 | 0.0 | 0.55 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.01 Other | | 0.1907 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134729 ave 134729 max 134729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134729 Ave neighs/atom = 1161.46 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 : 413919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413919 -19.709484 -19.709484 -8.0541115 -2.6292365 1.5197568 -23.052855 -19.709484 0 414000 -19.709911 -19.709911 0.094242533 0.69930215 0.36067448 -0.77724903 -19.709911 0 414100 -19.709915 -19.709915 0.052692107 0.13691698 -0.10231873 0.12347807 -19.709915 0 414200 -19.709916 -19.709916 0.018692368 0.0045176936 0.058929915 -0.0073705046 -19.709916 0 414300 -19.709916 -19.709916 -0.0023311908 0.0020458913 -0.024087013 0.01504755 -19.709916 0 414400 -19.709916 -19.709916 0.016743664 0.020713394 0.012141921 0.017375677 -19.709916 0 414500 -19.709916 -19.709916 -0.0010037103 -0.005441148 0.0040271799 -0.0015971629 -19.709916 0 414600 -19.709916 -19.709916 -7.3308006e-05 -0.00014587879 -2.7708496e-05 -4.6336727e-05 -19.709916 0 414643 -19.709916 -19.709916 -1.7031399e-08 -7.4648765e-08 -9.0576399e-07 9.2931855e-07 -19.709916 0 Loop time of 13.5142 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7094841798 -19.7099157907 -19.7099157907 Force two-norm initial, final = 0.0994576 1.31567e-07 Force max component initial, final = 0.0967241 2.9575e-08 Final line search alpha, max atom move = 0.5 1.47875e-08 Iterations, force evaluations = 724 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.17 | 13.17 | 13.17 | 0.0 | 97.45 Neigh | 0.074644 | 0.074644 | 0.074644 | 0.0 | 0.55 Comm | 0.073283 | 0.073283 | 0.073283 | 0.0 | 0.54 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.01 Other | | 0.1951 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134873 ave 134873 max 134873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134873 Ave neighs/atom = 1162.7 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414643 -19.71236 -19.71236 -2.9783224 -4.0433124 3.2289669 -8.1206216 -19.71236 0 414700 -19.712466 -19.712466 0.095820277 -0.011277264 0.063255793 0.2354823 -19.712466 0 414800 -19.712469 -19.712469 -0.21568399 -0.2008385 -0.40532161 -0.040891845 -19.712469 0 414900 -19.71247 -19.71247 -0.16301548 -0.24311571 -0.28604344 0.040112704 -19.71247 0 415000 -19.712471 -19.712471 -0.36776099 -0.034678139 -0.58022717 -0.48837765 -19.712471 0 415100 -19.712472 -19.712472 0.03409335 0.015360592 0.068995608 0.017923851 -19.712472 0 415200 -19.712472 -19.712472 0.024489427 0.025725973 0.0099227451 0.037819563 -19.712472 0 415300 -19.712472 -19.712472 0.015293029 0.059247078 -0.004892468 -0.0084755224 -19.712472 0 415400 -19.712472 -19.712472 0.0014521314 0.0017827953 0.0032836304 -0.0007100315 -19.712472 0 415500 -19.712472 -19.712472 -0.00085424372 -0.0020553525 -0.00099519672 0.0004878181 -19.712472 0 415600 -19.712472 -19.712472 0.001405197 0.0037536311 0.00012121121 0.00034074854 -19.712472 0 415700 -19.712472 -19.712472 0.0023289529 0.0024630642 0.0025594247 0.0019643698 -19.712472 0 415800 -19.712472 -19.712472 1.176743e-05 -2.6209246e-05 0.00011022913 -4.8717592e-05 -19.712472 0 415900 -19.712472 -19.712472 2.6685948e-07 6.4907243e-07 -5.067274e-07 6.5823341e-07 -19.712472 0 416000 -19.712472 -19.712472 -1.2304668e-08 -2.8358178e-08 -1.6842772e-08 8.2869455e-09 -19.712472 0 416100 -19.712472 -19.712472 5.8851166e-10 -1.4073907e-09 -2.4421084e-10 3.4171365e-09 -19.712472 0 416135 -19.712472 -19.712472 9.2825448e-11 4.017149e-10 4.2692726e-10 -5.5016582e-10 -19.712472 0 Loop time of 27.8609 on 1 procs for 1492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7123597667 -19.7124719883 -19.7124719883 Force two-norm initial, final = 0.0416092 4.80381e-12 Force max component initial, final = 0.0340635 2.30781e-12 Final line search alpha, max atom move = 1 2.30781e-12 Iterations, force evaluations = 1492 2981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.262 | 27.262 | 27.262 | 0.0 | 97.85 Neigh | 0.04641 | 0.04641 | 0.04641 | 0.0 | 0.17 Comm | 0.14606 | 0.14606 | 0.14606 | 0.0 | 0.52 Output | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.00 Modify | 0.0020471 | 0.0020471 | 0.0020471 | 0.0 | 0.01 Other | | 0.4036 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134917 ave 134917 max 134917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134917 Ave neighs/atom = 1163.08 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 : 416135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416135 -19.710107 -19.710107 2.657927 -5.1303651 4.8651854 8.2389607 -19.710107 0 416200 -19.710204 -19.710204 -0.087137376 0.1260456 -0.30253175 -0.084925979 -19.710204 0 416300 -19.710206 -19.710206 0.048548149 0.1806866 -0.018103848 -0.016938306 -19.710206 0 416400 -19.710208 -19.710208 0.011044971 0.054194271 -0.24379822 0.22273886 -19.710208 0 416500 -19.710208 -19.710208 0.0074130522 -0.17280805 0.11537783 0.079669379 -19.710208 0 416600 -19.710208 -19.710208 -0.0070672204 0.0024505569 -0.011763824 -0.011888394 -19.710208 0 416700 -19.710208 -19.710208 0.0012134563 0.0057059588 -0.0012370779 -0.00082851189 -19.710208 0 416800 -19.710208 -19.710208 0.00060324202 0.0079497098 -0.0094091664 0.0032691827 -19.710208 0 416900 -19.710208 -19.710208 0.00041345999 -0.00022606562 0.0022348678 -0.00076842218 -19.710208 0 417000 -19.710208 -19.710208 -5.832697e-05 -0.0003987903 0.00052213698 -0.0002983276 -19.710208 0 417100 -19.710208 -19.710208 -0.00070951013 -0.00084949998 -0.00041816489 -0.00086086552 -19.710208 0 417193 -19.710208 -19.710208 -7.0847253e-05 -6.9822708e-05 -7.1911285e-05 -7.0807766e-05 -19.710208 0 Loop time of 20.2 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7101065492 -19.7102082876 -19.7102082876 Force two-norm initial, final = 0.0466106 5.20244e-07 Force max component initial, final = 0.0345567 3.01611e-07 Final line search alpha, max atom move = 1 3.01611e-07 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.77 | 19.77 | 19.77 | 0.0 | 97.87 Neigh | 0.031325 | 0.031325 | 0.031325 | 0.0 | 0.16 Comm | 0.10517 | 0.10517 | 0.10517 | 0.0 | 0.52 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0014713 | 0.0014713 | 0.0014713 | 0.0 | 0.01 Other | | 0.2914 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134856 ave 134856 max 134856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134856 Ave neighs/atom = 1162.55 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417193 -19.703729 -19.703729 7.4902938 -5.7446718 6.0176944 22.197859 -19.703729 0 417200 -19.703966 -19.703966 1.791454 -0.94505145 3.3049538 3.0144597 -19.703966 0 417300 -19.704072 -19.704072 0.14207032 0.17462345 0.090034974 0.16155255 -19.704072 0 417400 -19.704074 -19.704074 0.018647519 0.02174883 0.02133498 0.012858748 -19.704074 0 417500 -19.704074 -19.704074 0.021312638 -0.0025821227 0.036724906 0.02979513 -19.704074 0 417600 -19.704074 -19.704074 -0.00063884998 -0.0010899283 -0.0032623366 0.002435715 -19.704074 0 417700 -19.704074 -19.704074 -0.00068954426 0.00095351733 0.0031010066 -0.0061231567 -19.704074 0 417749 -19.704074 -19.704074 0.00012656638 3.0369444e-05 -0.00024355854 0.00059288823 -19.704074 0 Loop time of 10.5167 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7037291064 -19.7040741412 -19.7040741412 Force two-norm initial, final = 0.101177 4.43979e-06 Force max component initial, final = 0.0931117 2.4868e-06 Final line search alpha, max atom move = 1 2.4868e-06 Iterations, force evaluations = 556 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.261 | 10.261 | 10.261 | 0.0 | 97.57 Neigh | 0.04573 | 0.04573 | 0.04573 | 0.0 | 0.43 Comm | 0.056762 | 0.056762 | 0.056762 | 0.0 | 0.54 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 Modify | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.01 Other | | 0.1522 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134832 ave 134832 max 134832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134832 Ave neighs/atom = 1162.34 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 : 417749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417749 -19.695006 -19.695006 10.607602 -5.9135586 6.4762212 31.260143 -19.695006 0 417800 -19.695592 -19.695592 -0.15780461 -0.11547032 -0.16616946 -0.19177405 -19.695592 0 417900 -19.695618 -19.695618 0.061736166 0.19964282 -0.047495535 0.03306121 -19.695618 0 418000 -19.695618 -19.695618 0.043262255 -0.0041118645 0.09606639 0.037832239 -19.695618 0 418100 -19.695619 -19.695619 -0.01713756 -0.023930942 -0.024174984 -0.0033067539 -19.695619 0 418200 -19.695619 -19.695619 -0.018012376 -0.015441525 -0.010874325 -0.027721277 -19.695619 0 418300 -19.695619 -19.695619 -0.00045472452 -0.00074080969 -0.0009492735 0.00032590963 -19.695619 0 418400 -19.695619 -19.695619 2.1535479e-05 -1.160678e-06 -6.9072911e-06 7.2674406e-05 -19.695619 0 418459 -19.695619 -19.695619 2.6098211e-07 -2.3295387e-05 1.9750285e-05 4.3280482e-06 -19.695619 0 Loop time of 13.423 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6950059729 -19.6956186344 -19.6956186344 Force two-norm initial, final = 0.138523 1.45375e-07 Force max component initial, final = 0.131152 9.7782e-08 Final line search alpha, max atom move = 0.5 4.8891e-08 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.068 | 13.068 | 13.068 | 0.0 | 97.35 Neigh | 0.087702 | 0.087702 | 0.087702 | 0.0 | 0.65 Comm | 0.072852 | 0.072852 | 0.072852 | 0.0 | 0.54 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.01 Other | | 0.1937 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134790 ave 134790 max 134790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134790 Ave neighs/atom = 1161.98 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 : 418459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418459 -19.688168 -19.688168 8.9279017 1.8142737 -0.80139266 25.770824 -19.688168 0 418500 -19.688549 -19.688549 0.0044569897 -0.75951224 -1.058377 1.8312602 -19.688549 0 418600 -19.688579 -19.688579 0.31112344 0.073476768 0.59260802 0.26728552 -19.688579 0 418700 -19.68858 -19.68858 0.090363649 0.086523637 -0.003661104 0.18822842 -19.68858 0 418800 -19.68858 -19.68858 0.026929752 0.023559057 0.016597686 0.040632514 -19.68858 0 418900 -19.68858 -19.68858 0.0024444366 0.0007997524 0.0060174155 0.00051614195 -19.68858 0 419000 -19.68858 -19.68858 0.0031824757 0.008455891 0.00094495047 0.00014658557 -19.68858 0 419100 -19.68858 -19.68858 0.00011697781 6.5853698e-05 -9.3176456e-05 0.0003782562 -19.68858 0 419200 -19.68858 -19.68858 -5.1989555e-05 1.9140324e-05 -5.4495101e-05 -0.00012061389 -19.68858 0 419300 -19.68858 -19.68858 -5.2246967e-06 2.3442116e-05 1.2264141e-05 -5.1380348e-05 -19.68858 0 419400 -19.68858 -19.68858 4.0718134e-05 4.6928904e-05 0.00011470446 -3.9478967e-05 -19.68858 0 419500 -19.68858 -19.68858 4.1143205e-05 3.5418501e-05 5.8735961e-05 2.9275154e-05 -19.68858 0 419516 -19.68858 -19.68858 -1.523905e-07 -1.7909112e-07 -9.1862309e-08 -1.8621806e-07 -19.68858 0 Loop time of 19.8948 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6881684663 -19.6885801959 -19.6885801959 Force two-norm initial, final = 0.110395 2.82995e-08 Force max component initial, final = 0.108155 6.7257e-09 Final line search alpha, max atom move = 0.5 3.36285e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.424 | 19.424 | 19.424 | 0.0 | 97.63 Neigh | 0.073951 | 0.073951 | 0.073951 | 0.0 | 0.37 Comm | 0.10602 | 0.10602 | 0.10602 | 0.0 | 0.53 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0014462 | 0.0014462 | 0.0014462 | 0.0 | 0.01 Other | | 0.2889 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134736 ave 134736 max 134736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134736 Ave neighs/atom = 1161.52 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419516 -19.677989 -19.677989 12.600521 -5.0423168 5.3751862 37.468693 -19.677989 0 419600 -19.67881 -19.67881 -0.213047 -0.056603722 -0.17237412 -0.41016316 -19.67881 0 419700 -19.67882 -19.67882 0.065370624 -0.082854966 0.14623668 0.13273016 -19.67882 0 419800 -19.678821 -19.678821 -0.039353874 -0.07099854 -0.0096588715 -0.037404211 -19.678821 0 419900 -19.678821 -19.678821 -0.037754004 -0.062007552 -0.058043384 0.0067889254 -19.678821 0 420000 -19.678821 -19.678821 0.0013711354 0.001638795 0.0019551856 0.00051942557 -19.678821 0 420100 -19.678821 -19.678821 -0.0015844193 -0.0011411642 -0.00028461963 -0.0033274741 -19.678821 0 420175 -19.678821 -19.678821 0.0015366136 0.0018793601 0.0013918169 0.0013386637 -19.678821 0 Loop time of 12.3775 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6779890679 -19.6788206369 -19.6788206369 Force two-norm initial, final = 0.162999 1.13667e-05 Force max component initial, final = 0.15729 7.8933e-06 Final line search alpha, max atom move = 1 7.8933e-06 Iterations, force evaluations = 659 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.035 | 12.035 | 12.035 | 0.0 | 97.23 Neigh | 0.094796 | 0.094796 | 0.094796 | 0.0 | 0.77 Comm | 0.068879 | 0.068879 | 0.068879 | 0.0 | 0.56 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.01 Other | | 0.1777 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134701 ave 134701 max 134701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134701 Ave neighs/atom = 1161.22 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420175 -19.668853 -19.668853 11.971879 -4.7057892 4.7958816 35.825546 -19.668853 0 420200 -19.669519 -19.669519 2.9089587 -0.32911634 9.8807272 -0.8247347 -19.669519 0 420300 -19.669607 -19.669607 -0.02874862 -0.036313341 -0.024573196 -0.025359322 -19.669607 0 420400 -19.669607 -19.669607 -0.16201651 -0.11368772 -0.15260263 -0.21975919 -19.669607 0 420500 -19.669607 -19.669607 0.010443415 0.00041711526 0.049022572 -0.018109442 -19.669607 0 420600 -19.669607 -19.669607 -0.006799455 -0.0045798626 -0.0091617386 -0.0066567639 -19.669607 0 420700 -19.669607 -19.669607 9.6406752e-05 0.00010303761 0.00027611827 -8.9935621e-05 -19.669607 0 420800 -19.669607 -19.669607 1.2065351e-06 -1.5145523e-06 -1.2785321e-07 5.2620108e-06 -19.669607 0 420900 -19.669607 -19.669607 5.7588648e-08 1.4188582e-07 2.1008964e-08 9.871158e-09 -19.669607 0 420987 -19.669607 -19.669607 -4.1027523e-10 2.5704677e-09 -2.6040128e-09 -1.1972805e-09 -19.669607 0 Loop time of 15.2983 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6688528605 -19.6696072306 -19.6696072306 Force two-norm initial, final = 0.155611 1.72462e-11 Force max component initial, final = 0.150448 1.09388e-11 Final line search alpha, max atom move = 1 1.09388e-11 Iterations, force evaluations = 812 1621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.895 | 14.895 | 14.895 | 0.0 | 97.36 Neigh | 0.096294 | 0.096294 | 0.096294 | 0.0 | 0.63 Comm | 0.083458 | 0.083458 | 0.083458 | 0.0 | 0.55 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.01 Other | | 0.2225 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134653 ave 134653 max 134653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134653 Ave neighs/atom = 1160.8 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420987 -19.6609 -19.6609 10.582894 -4.1446924 4.0685358 31.824838 -19.6609 0 421000 -19.661378 -19.661378 -0.32424735 -0.38665327 -0.24613023 -0.33995854 -19.661378 0 421100 -19.661494 -19.661494 0.056600017 0.18261848 -0.16070113 0.14788271 -19.661494 0 421200 -19.661496 -19.661496 0.038752912 0.077531371 0.057929782 -0.019202416 -19.661496 0 421300 -19.661496 -19.661496 -0.0097924791 0.025213416 -0.013795327 -0.040795526 -19.661496 0 421400 -19.661496 -19.661496 -0.053287927 -0.086445351 -0.030490475 -0.042927956 -19.661496 0 421500 -19.661496 -19.661496 -5.4978858e-05 0.00022038412 -0.00020491063 -0.00018041007 -19.661496 0 421600 -19.661496 -19.661496 0.00071791282 0.0017517223 0.00050591934 -0.00010390324 -19.661496 0 421700 -19.661496 -19.661496 4.0905791e-06 -8.2438816e-06 2.0161039e-06 1.8499515e-05 -19.661496 0 421703 -19.661496 -19.661496 2.4381888e-06 4.4112151e-06 2.7744722e-06 1.2887909e-07 -19.661496 0 Loop time of 13.2951 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6609001644 -19.6614962786 -19.6614962786 Force two-norm initial, final = 0.13813 3.10078e-08 Force max component initial, final = 0.133696 1.85389e-08 Final line search alpha, max atom move = 0.5 9.26945e-09 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.958 | 12.958 | 12.958 | 0.0 | 97.46 Neigh | 0.07024 | 0.07024 | 0.07024 | 0.0 | 0.53 Comm | 0.072471 | 0.072471 | 0.072471 | 0.0 | 0.55 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.00 Modify | 0.00094867 | 0.00094867 | 0.00094867 | 0.0 | 0.01 Other | | 0.1932 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134609 ave 134609 max 134609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134609 Ave neighs/atom = 1160.42 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421703 -19.654359 -19.654359 8.7344684 -3.5052066 3.2602758 26.448336 -19.654359 0 421800 -19.654774 -19.654774 0.090048059 0.084194103 0.10945941 0.076490664 -19.654774 0 421900 -19.654776 -19.654776 0.042831874 0.020839792 0.07245915 0.035196681 -19.654776 0 422000 -19.654776 -19.654776 0.0023990937 -0.00061847721 0.0035515119 0.0042642463 -19.654776 0 422100 -19.654776 -19.654776 -0.00029191688 -0.00055408506 -0.0015979768 0.0012763112 -19.654776 0 422200 -19.654776 -19.654776 0.0027008009 0.0040079565 0.0021061263 0.0019883198 -19.654776 0 422285 -19.654776 -19.654776 -0.00056814525 -9.3522495e-05 -0.00065888263 -0.00095203062 -19.654776 0 Loop time of 11.0188 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6543586317 -19.6547757113 -19.6547757113 Force two-norm initial, final = 0.11479 4.96731e-06 Force max component initial, final = 0.111146 4.00072e-06 Final line search alpha, max atom move = 1 4.00072e-06 Iterations, force evaluations = 582 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.749 | 10.749 | 10.749 | 0.0 | 97.56 Neigh | 0.049818 | 0.049818 | 0.049818 | 0.0 | 0.45 Comm | 0.059089 | 0.059089 | 0.059089 | 0.0 | 0.54 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.01 Other | | 0.1594 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134593 ave 134593 max 134593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134593 Ave neighs/atom = 1160.28 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 : 422285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422285 -19.649321 -19.649321 6.7531993 -2.696137 2.4581394 20.497595 -19.649321 0 422300 -19.649527 -19.649527 -3.5514712 -5.8618495 -5.4555512 0.66298722 -19.649527 0 422400 -19.649571 -19.649571 -0.28235547 -0.34363456 -0.44344849 -0.059983353 -19.649571 0 422500 -19.649573 -19.649573 0.071755686 -0.12992568 0.21336034 0.1318324 -19.649573 0 422600 -19.649575 -19.649575 0.083130029 0.016397382 0.12909752 0.10389519 -19.649575 0 422700 -19.649577 -19.649577 0.055929227 0.073730539 0.10852525 -0.014468109 -19.649577 0 422800 -19.649577 -19.649577 0.025555786 0.031246372 0.021259766 0.024161222 -19.649577 0 422900 -19.649577 -19.649577 0.0053984132 0.0039202003 0.0082851863 0.003989853 -19.649577 0 423000 -19.649577 -19.649577 -0.00094108142 -0.013067406 0.0010173395 0.0092268224 -19.649577 0 423100 -19.649577 -19.649577 -3.7732301e-05 -7.7831128e-05 -2.5428742e-05 -9.9370343e-06 -19.649577 0 423200 -19.649577 -19.649577 -9.6067604e-08 -1.6719577e-06 2.1701531e-06 -7.8639813e-07 -19.649577 0 423300 -19.649577 -19.649577 -2.0929885e-07 -6.3142222e-07 1.8075329e-07 -1.7722763e-07 -19.649577 0 423314 -19.649577 -19.649577 -4.9090657e-08 -3.9576255e-08 -2.3957484e-07 1.3187912e-07 -19.649577 0 Loop time of 19.3555 on 1 procs for 1029 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6493211735 -19.6495766693 -19.6495766693 Force two-norm initial, final = 0.0889393 1.17958e-09 Force max component initial, final = 0.0861629 1.00727e-09 Final line search alpha, max atom move = 1 1.00727e-09 Iterations, force evaluations = 1029 2057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.924 | 18.924 | 18.924 | 0.0 | 97.77 Neigh | 0.044749 | 0.044749 | 0.044749 | 0.0 | 0.23 Comm | 0.10222 | 0.10222 | 0.10222 | 0.0 | 0.53 Output | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.00 Modify | 0.0014215 | 0.0014215 | 0.0014215 | 0.0 | 0.01 Other | | 0.2826 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134500 ave 134500 max 134500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134500 Ave neighs/atom = 1159.48 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 : 423314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423314 -19.645816 -19.645816 4.6955432 -1.8828764 1.6805907 14.288915 -19.645816 0 423400 -19.645941 -19.645941 -0.38658577 -0.77683944 -0.29296714 -0.089950743 -19.645941 0 423500 -19.645944 -19.645944 0.043912861 0.04159665 0.054252672 0.035889261 -19.645944 0 423600 -19.645945 -19.645945 0.032893346 0.033394281 -0.0019529297 0.067238687 -19.645945 0 423700 -19.645945 -19.645945 -0.0051776697 0.080836609 -0.029743693 -0.066625925 -19.645945 0 423800 -19.645945 -19.645945 -0.0049681689 -0.012239778 -0.0055314667 0.0028667375 -19.645945 0 423900 -19.645945 -19.645945 -0.00093970864 -0.0016321362 -0.0014013377 0.00021434805 -19.645945 0 424000 -19.645945 -19.645945 -0.0022976165 -0.0035966587 -0.00046105306 -0.0028351376 -19.645945 0 424100 -19.645945 -19.645945 4.9403192e-05 5.0460782e-06 9.4992699e-05 4.81708e-05 -19.645945 0 424200 -19.645945 -19.645945 3.2621239e-07 1.4388752e-07 3.8723961e-07 4.4751004e-07 -19.645945 0 424300 -19.645945 -19.645945 1.4080625e-12 5.8465754e-10 -8.2698416e-10 2.4655081e-10 -19.645945 0 424335 -19.645945 -19.645945 3.1822019e-11 -2.2365933e-10 6.77578e-10 -3.5845262e-10 -19.645945 0 Loop time of 19.2794 on 1 procs for 1021 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6458155961 -19.645944928 -19.645944928 Force two-norm initial, final = 0.0620178 3.6292e-12 Force max component initial, final = 0.0600777 2.84928e-12 Final line search alpha, max atom move = 1 2.84928e-12 Iterations, force evaluations = 1021 2041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.864 | 18.864 | 18.864 | 0.0 | 97.84 Neigh | 0.030068 | 0.030068 | 0.030068 | 0.0 | 0.16 Comm | 0.10179 | 0.10179 | 0.10179 | 0.0 | 0.53 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.0014231 | 0.0014231 | 0.0014231 | 0.0 | 0.01 Other | | 0.2822 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14248 ave 14248 max 14248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134430 ave 134430 max 134430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134430 Ave neighs/atom = 1158.88 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 : 424335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424335 -19.643845 -19.643845 2.633533 -1.0658176 0.93209684 8.0343198 -19.643845 0 424400 -19.64389 -19.64389 -0.034415572 -0.01290275 -0.047960688 -0.042383279 -19.64389 0 424500 -19.64389 -19.64389 -0.033124581 -0.06035937 -0.020174731 -0.018839643 -19.64389 0 424600 -19.643891 -19.643891 -0.057347244 -0.032072014 0.016989565 -0.15695928 -19.643891 0 424700 -19.643891 -19.643891 0.23927072 0.24732128 0.26002626 0.21046463 -19.643891 0 424800 -19.643891 -19.643891 0.0039482846 0.013585339 -0.012758766 0.011018281 -19.643891 0 424900 -19.643891 -19.643891 0.002658978 -3.0168312e-05 0.0016467114 0.006360391 -19.643891 0 425000 -19.643891 -19.643891 0.0023949669 0.0034607993 0.0047372763 -0.0010131749 -19.643891 0 425100 -19.643891 -19.643891 0.00094471584 0.0027921441 -0.00058669459 0.00062869797 -19.643891 0 425200 -19.643891 -19.643891 0.00017920972 0.00044015888 -0.00033347892 0.00043094921 -19.643891 0 425300 -19.643891 -19.643891 9.8085414e-06 3.3899e-05 -1.5704727e-05 1.1231352e-05 -19.643891 0 425319 -19.643891 -19.643891 -0.00011301294 -5.5506097e-05 -0.00016257837 -0.00012095435 -19.643891 0 Loop time of 18.283 on 1 procs for 984 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6438446142 -19.6438910215 -19.6438910215 Force two-norm initial, final = 0.0349386 8.90631e-07 Force max component initial, final = 0.0337856 6.83725e-07 Final line search alpha, max atom move = 1 6.83725e-07 Iterations, force evaluations = 984 1967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.892 | 17.892 | 17.892 | 0.0 | 97.86 Neigh | 0.026713 | 0.026713 | 0.026713 | 0.0 | 0.15 Comm | 0.0962 | 0.0962 | 0.0962 | 0.0 | 0.53 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.00 Modify | 0.0013595 | 0.0013595 | 0.0013595 | 0.0 | 0.01 Other | | 0.2665 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134455 ave 134455 max 134455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134455 Ave neighs/atom = 1159.09 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 : 425319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425319 -19.643405 -19.643405 0.65233151 -0.18348041 0.23749662 1.9029783 -19.643405 0 425400 -19.643414 -19.643414 0.023126326 -0.011737024 0.030015274 0.051100728 -19.643414 0 425500 -19.643414 -19.643414 -0.0050790716 -0.005788077 -0.0047888877 -0.0046602501 -19.643414 0 425600 -19.643414 -19.643414 0.0016987433 0.0016696262 -6.8307425e-05 0.0034949112 -19.643414 0 425674 -19.643414 -19.643414 -3.9757021e-07 -2.9783213e-05 3.1666655e-05 -3.0761527e-06 -19.643414 0 Loop time of 6.6193 on 1 procs for 355 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 = -19.6434049822 -19.6434143577 -19.6434143577 Force two-norm initial, final = 0.00862203 6.02664e-07 Force max component initial, final = 0.00800306 1.4e-07 Final line search alpha, max atom move = 0.5 6.99998e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4738 | 6.4738 | 6.4738 | 0.0 | 97.80 Neigh | 0.013686 | 0.013686 | 0.013686 | 0.0 | 0.21 Comm | 0.034933 | 0.034933 | 0.034933 | 0.0 | 0.53 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.01 Other | | 0.09625 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134474 ave 134474 max 134474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134474 Ave neighs/atom = 1159.26 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 : 425674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425674 -19.644496 -19.644496 -1.3534562 0.56938236 -0.47865156 -4.1510996 -19.644496 0 425700 -19.644512 -19.644512 -0.23035336 -0.582768 -0.19152896 0.083236881 -19.644512 0 425800 -19.644513 -19.644513 0.12361898 0.10817736 0.11139926 0.15128031 -19.644513 0 425900 -19.644514 -19.644514 -0.021584026 -0.0090249751 -0.015430848 -0.040296256 -19.644514 0 426000 -19.644514 -19.644514 0.00082838221 0.0010390021 0.0011171483 0.00032899631 -19.644514 0 426100 -19.644514 -19.644514 5.1188389e-05 7.9095346e-05 -5.4568415e-05 0.00012903824 -19.644514 0 426200 -19.644514 -19.644514 -1.9304947e-05 -1.861341e-05 -1.179235e-05 -2.7509082e-05 -19.644514 0 426254 -19.644514 -19.644514 1.5660032e-08 2.9865599e-08 -2.5696791e-08 4.2811289e-08 -19.644514 0 Loop time of 10.7981 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6444955427 -19.6445135979 -19.6445135979 Force two-norm initial, final = 0.0181835 2.62902e-10 Force max component initial, final = 0.017458 1.80049e-10 Final line search alpha, max atom move = 1 1.80049e-10 Iterations, force evaluations = 580 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.567 | 10.567 | 10.567 | 0.0 | 97.86 Neigh | 0.016814 | 0.016814 | 0.016814 | 0.0 | 0.16 Comm | 0.056558 | 0.056558 | 0.056558 | 0.0 | 0.52 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.00079513 | 0.00079513 | 0.00079513 | 0.0 | 0.01 Other | | 0.1564 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134500 ave 134500 max 134500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134500 Ave neighs/atom = 1159.48 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 : 426254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426254 -19.64712 -19.64712 -3.2595773 1.3494907 -1.1491082 -9.9791142 -19.64712 0 426300 -19.647182 -19.647182 -0.28298031 -1.0147379 -0.032731341 0.19852831 -19.647182 0 426400 -19.647187 -19.647187 0.064693669 0.15190846 0.27098897 -0.22881643 -19.647187 0 426500 -19.64719 -19.64719 -0.0033645256 -0.037682572 -0.12953473 0.15712373 -19.64719 0 426600 -19.64719 -19.64719 -0.017668974 0.10316375 -0.21422224 0.058051569 -19.64719 0 426700 -19.647191 -19.647191 -0.072307163 -0.082888341 -0.099881923 -0.034151226 -19.647191 0 426800 -19.647191 -19.647191 0.0041454912 0.019689886 0.0016081988 -0.0088616109 -19.647191 0 426900 -19.647191 -19.647191 0.00078471908 0.00043764459 0.00043109335 0.0014854193 -19.647191 0 427000 -19.647191 -19.647191 0.00040725029 0.001098509 0.0014003873 -0.0012771454 -19.647191 0 427100 -19.647191 -19.647191 1.9991376e-05 -7.2910107e-06 -7.9540286e-06 7.5219168e-05 -19.647191 0 427200 -19.647191 -19.647191 -6.1642847e-06 -2.9283969e-06 -4.9671691e-06 -1.0597288e-05 -19.647191 0 427300 -19.647191 -19.647191 2.344341e-06 2.0435484e-06 2.0201094e-06 2.9693651e-06 -19.647191 0 427330 -19.647191 -19.647191 9.1221429e-08 3.9554087e-07 -1.3917749e-07 1.7300911e-08 -19.647191 0 Loop time of 20.1256 on 1 procs for 1076 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.647120498 -19.6471914625 -19.6471914625 Force two-norm initial, final = 0.0433489 1.89599e-09 Force max component initial, final = 0.0419665 1.6632e-09 Final line search alpha, max atom move = 1 1.6632e-09 Iterations, force evaluations = 1076 2149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.7 | 19.7 | 19.7 | 0.0 | 97.89 Neigh | 0.026326 | 0.026326 | 0.026326 | 0.0 | 0.13 Comm | 0.10502 | 0.10502 | 0.10502 | 0.0 | 0.52 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.0014389 | 0.0014389 | 0.0014389 | 0.0 | 0.01 Other | | 0.292 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134483 ave 134483 max 134483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134483 Ave neighs/atom = 1159.34 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 : 427330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427330 -19.651281 -19.651281 -5.09955 2.0584827 -1.8049562 -15.552177 -19.651281 0 427400 -19.651442 -19.651442 -0.19324392 -0.20722013 -0.27147846 -0.10103318 -19.651442 0 427500 -19.651446 -19.651446 0.014993362 0.046857962 0.018154113 -0.020031991 -19.651446 0 427600 -19.651446 -19.651446 -0.025442229 0.00039611675 -0.044873496 -0.031849307 -19.651446 0 427700 -19.651446 -19.651446 0.0015235599 0.00233932 0.0015465471 0.00068481265 -19.651446 0 427800 -19.651446 -19.651446 0.00016648479 0.0013357541 -0.0013095399 0.00047324021 -19.651446 0 427900 -19.651446 -19.651446 -0.00067453626 -0.00094753831 -0.00059142908 -0.0004846414 -19.651446 0 428000 -19.651446 -19.651446 -3.4186479e-05 -0.00015442808 0.00022516949 -0.00017330085 -19.651446 0 428053 -19.651446 -19.651446 1.9482595e-08 -9.8968655e-08 -3.2659442e-07 4.8401086e-07 -19.651446 0 Loop time of 13.6339 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.651281303 -19.6514463821 -19.6514463821 Force two-norm initial, final = 0.0674737 6.56288e-08 Force max component initial, final = 0.065396 1.75802e-08 Final line search alpha, max atom move = 0.5 8.79012e-09 Iterations, force evaluations = 723 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.299 | 13.299 | 13.299 | 0.0 | 97.54 Neigh | 0.064398 | 0.064398 | 0.064398 | 0.0 | 0.47 Comm | 0.072992 | 0.072992 | 0.072992 | 0.0 | 0.54 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.01 Other | | 0.1965 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134521 ave 134521 max 134521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134521 Ave neighs/atom = 1159.66 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 : 428053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428053 -19.656962 -19.656962 -6.8651453 2.6986474 -2.4780009 -20.816083 -19.656962 0 428100 -19.657245 -19.657245 -0.67520603 -0.76254576 -0.38645025 -0.87662208 -19.657245 0 428200 -19.65725 -19.65725 -0.38132069 -0.039013 -0.55156423 -0.55338482 -19.65725 0 428300 -19.657252 -19.657252 -0.068792994 -0.18133345 -0.18672973 0.1616842 -19.657252 0 428400 -19.657254 -19.657254 0.30395185 0.49466839 0.26195997 0.15522718 -19.657254 0 428500 -19.657257 -19.657257 -0.033198433 -0.014425185 -0.0045255782 -0.080644535 -19.657257 0 428600 -19.657257 -19.657257 -0.0017277046 -0.011933493 0.0012972188 0.0054531607 -19.657257 0 428700 -19.657257 -19.657257 -0.0022294134 -0.0030921993 -0.0038603023 0.00026426133 -19.657257 0 428800 -19.657257 -19.657257 -0.0017680809 -0.0014811483 -0.0021194724 -0.001703622 -19.657257 0 428900 -19.657257 -19.657257 2.9237425e-06 1.2093165e-05 -4.7708916e-06 1.4489545e-06 -19.657257 0 429000 -19.657257 -19.657257 1.2855561e-08 -2.7936984e-07 2.8190083e-07 3.603569e-08 -19.657257 0 429100 -19.657257 -19.657257 -8.7148729e-09 -3.4524599e-08 2.1651947e-08 -1.3271967e-08 -19.657257 0 429114 -19.657257 -19.657257 8.6406067e-11 -1.2252003e-09 3.5288644e-10 1.1315321e-09 -19.657257 0 Loop time of 20.1247 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.656962124 -19.6572572228 -19.6572572228 Force two-norm initial, final = 0.0902761 2.50127e-11 Force max component initial, final = 0.0875144 5.59224e-12 Final line search alpha, max atom move = 0.5 2.79612e-12 Iterations, force evaluations = 1061 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.66 | 19.66 | 19.66 | 0.0 | 97.69 Neigh | 0.064938 | 0.064938 | 0.064938 | 0.0 | 0.32 Comm | 0.10665 | 0.10665 | 0.10665 | 0.0 | 0.53 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.0015242 | 0.0015242 | 0.0015242 | 0.0 | 0.01 Other | | 0.2908 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134548 ave 134548 max 134548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134548 Ave neighs/atom = 1159.9 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 : 429114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429114 -19.664101 -19.664101 -8.4449972 3.2955641 -3.1158423 -25.514713 -19.664101 0 429200 -19.664523 -19.664523 0.72576481 0.62586939 0.17419625 1.3772288 -19.664523 0 429300 -19.664534 -19.664534 0.52259115 0.42563325 0.67390469 0.46823551 -19.664534 0 429400 -19.664538 -19.664538 0.12804081 0.028000207 0.38516149 -0.02903928 -19.664538 0 429500 -19.664548 -19.664548 0.25647591 0.095245688 0.32527114 0.34891091 -19.664548 0 429600 -19.664549 -19.664549 0.090608689 0.28448615 0.053078934 -0.06573902 -19.664549 0 429700 -19.664549 -19.664549 0.037240515 0.099436522 -0.0040370084 0.016322032 -19.664549 0 429800 -19.664549 -19.664549 0.027345363 0.04213035 -0.0097193271 0.049625067 -19.664549 0 429900 -19.664549 -19.664549 -0.0022105985 -0.00028441882 -0.0024266064 -0.0039207702 -19.664549 0 430000 -19.664549 -19.664549 0.00012910981 0.00024211611 0.00012826138 1.6951929e-05 -19.664549 0 430100 -19.664549 -19.664549 -0.00029046424 -0.00027970702 -0.00037161472 -0.00022007099 -19.664549 0 430122 -19.664549 -19.664549 -7.2383887e-05 6.0658734e-05 -0.00026684443 -1.0965967e-05 -19.664549 0 Loop time of 18.933 on 1 procs for 1008 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6641006776 -19.6645494503 -19.6645494503 Force two-norm initial, final = 0.110666 1.17256e-06 Force max component initial, final = 0.107242 1.12128e-06 Final line search alpha, max atom move = 1 1.12128e-06 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.473 | 18.473 | 18.473 | 0.0 | 97.57 Neigh | 0.082123 | 0.082123 | 0.082123 | 0.0 | 0.43 Comm | 0.10248 | 0.10248 | 0.10248 | 0.0 | 0.54 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0013175 | 0.0013175 | 0.0013175 | 0.0 | 0.01 Other | | 0.2742 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134517 ave 134517 max 134517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134517 Ave neighs/atom = 1159.63 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 : 430122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430122 -19.672538 -19.672538 -9.7991382 3.7569729 -3.7426517 -29.411736 -19.672538 0 430200 -19.673119 -19.673119 -0.89653665 0.68552621 -2.1694841 -1.2056521 -19.673119 0 430300 -19.673141 -19.673141 0.044386887 -0.44008617 0.60470737 -0.031460541 -19.673141 0 430400 -19.673142 -19.673142 0.0026070874 0.026650162 -0.010099834 -0.0087290652 -19.673142 0 430500 -19.673142 -19.673142 0.028976841 0.010343458 0.036383718 0.040203348 -19.673142 0 430600 -19.673142 -19.673142 -0.00093339197 0.00020204886 -0.00080147032 -0.0022007545 -19.673142 0 430700 -19.673142 -19.673142 9.3606366e-05 0.00033770535 0.00014820585 -0.0002050921 -19.673142 0 430800 -19.673142 -19.673142 0.00046083759 0.00042722447 0.00029033916 0.00066494915 -19.673142 0 430831 -19.673142 -19.673142 8.8999349e-08 -1.2020261e-06 -1.3180323e-07 1.6008274e-06 -19.673142 0 Loop time of 13.3507 on 1 procs for 709 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 = -19.6725379903 -19.6731422935 -19.6731422935 Force two-norm initial, final = 0.1276 9.33118e-08 Force max component initial, final = 0.123584 2.14713e-08 Final line search alpha, max atom move = 0.5 1.07356e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.974 | 12.974 | 12.974 | 0.0 | 97.18 Neigh | 0.1101 | 0.1101 | 0.1101 | 0.0 | 0.82 Comm | 0.073767 | 0.073767 | 0.073767 | 0.0 | 0.55 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.01 Other | | 0.1914 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134577 ave 134577 max 134577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134577 Ave neighs/atom = 1160.15 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430831 -19.681937 -19.681937 -10.662274 4.127335 -4.2661474 -31.848009 -19.681937 0 430900 -19.682627 -19.682627 -4.2778201 -0.99198292 -6.7281293 -5.1133482 -19.682627 0 431000 -19.682658 -19.682658 0.055069691 -0.052787535 0.17602417 0.041972436 -19.682658 0 431100 -19.682658 -19.682658 0.012783234 0.10256527 0.03458916 -0.098804729 -19.682658 0 431200 -19.682658 -19.682658 -0.026627534 -0.020396304 -0.029778689 -0.029707607 -19.682658 0 431300 -19.682658 -19.682658 0.00063736295 0.0048303143 0.00031226953 -0.003230495 -19.682658 0 431400 -19.682658 -19.682658 0.00058179305 0.0004958287 0.0010938291 0.0001557214 -19.682658 0 431500 -19.682658 -19.682658 -0.00020294987 -0.00019311498 -0.00033713831 -7.859633e-05 -19.682658 0 431537 -19.682658 -19.682658 3.6385423e-07 -2.3859257e-06 2.2665965e-06 1.2108919e-06 -19.682658 0 Loop time of 13.3679 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6819370375 -19.6826581409 -19.6826581409 Force two-norm initial, final = 0.138302 5.52654e-07 Force max component initial, final = 0.133775 1.41244e-07 Final line search alpha, max atom move = 0.5 7.06219e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.004 | 13.004 | 13.004 | 0.0 | 97.28 Neigh | 0.095877 | 0.095877 | 0.095877 | 0.0 | 0.72 Comm | 0.073417 | 0.073417 | 0.073417 | 0.0 | 0.55 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.01 Other | | 0.1935 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134629 ave 134629 max 134629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134629 Ave neighs/atom = 1160.59 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 : 431537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431537 -19.691659 -19.691659 -10.797089 4.3296246 -4.6596121 -32.061281 -19.691659 0 431600 -19.692363 -19.692363 -0.85827656 -0.8744362 -1.3746646 -0.32572884 -19.692363 0 431700 -19.6924 -19.6924 -0.055002235 -0.064801645 -0.069226427 -0.030978632 -19.6924 0 431800 -19.692401 -19.692401 -0.061161398 0.10536078 -0.10849745 -0.18034752 -19.692401 0 431900 -19.692402 -19.692402 0.033428153 -0.011812873 0.089553195 0.022544137 -19.692402 0 432000 -19.692402 -19.692402 -3.295578e-06 -0.0011137221 -0.0015747497 0.0026785851 -19.692402 0 432100 -19.692402 -19.692402 -0.0012314155 -0.0014637761 -0.00033475956 -0.0018957108 -19.692402 0 432200 -19.692402 -19.692402 0.00070350179 0.00044322894 0.0012887955 0.00037848094 -19.692402 0 432246 -19.692402 -19.692402 -8.325648e-08 -1.9475909e-06 2.3357582e-06 -6.3793673e-07 -19.692402 0 Loop time of 13.5168 on 1 procs for 709 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 = -19.6916592516 -19.6924018948 -19.6924018948 Force two-norm initial, final = 0.139522 6.92028e-08 Force max component initial, final = 0.13462 1.66936e-08 Final line search alpha, max atom move = 0.5 8.3468e-09 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.128 | 13.128 | 13.128 | 0.0 | 97.12 Neigh | 0.11747 | 0.11747 | 0.11747 | 0.0 | 0.87 Comm | 0.075321 | 0.075321 | 0.075321 | 0.0 | 0.56 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.01 Other | | 0.1951 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134699 ave 134699 max 134699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134699 Ave neighs/atom = 1161.2 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 : 432246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432246 -19.700638 -19.700638 -9.7433331 4.3927934 -4.7376439 -28.885149 -19.700638 0 432300 -19.701224 -19.701224 0.7722278 3.2302731 -0.26502685 -0.64856285 -19.701224 0 432400 -19.701252 -19.701252 0.13029826 0.10816709 0.39881711 -0.11608942 -19.701252 0 432500 -19.701253 -19.701253 0.10456742 0.067131589 0.08436183 0.16220884 -19.701253 0 432600 -19.701253 -19.701253 0.02943166 0.029837414 0.034676111 0.023781455 -19.701253 0 432700 -19.701253 -19.701253 0.0033579057 0.0019344632 0.0067945247 0.0013447292 -19.701253 0 432800 -19.701253 -19.701253 0.0015228478 0.0020913507 0.00088402086 0.001593172 -19.701253 0 432900 -19.701253 -19.701253 0.00039278752 0.00058385595 0.0002536738 0.00034083281 -19.701253 0 433000 -19.701253 -19.701253 -1.0585248e-05 -4.62636e-05 -1.6794635e-06 1.6187319e-05 -19.701253 0 433041 -19.701253 -19.701253 2.896713e-06 3.5279263e-07 1.2588875e-05 -4.2515288e-06 -19.701253 0 Loop time of 15.0154 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7006381577 -19.7012533519 -19.7012533519 Force two-norm initial, final = 0.12634 5.77586e-08 Force max component initial, final = 0.12124 5.28273e-08 Final line search alpha, max atom move = 1 5.28273e-08 Iterations, force evaluations = 795 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.613 | 14.613 | 14.613 | 0.0 | 97.32 Neigh | 0.10349 | 0.10349 | 0.10349 | 0.0 | 0.69 Comm | 0.082425 | 0.082425 | 0.082425 | 0.0 | 0.55 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.01 Other | | 0.2153 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134797 ave 134797 max 134797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134797 Ave neighs/atom = 1162.04 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 : 433041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433041 -19.707354 -19.707354 -7.1408429 4.1465765 -4.3931019 -21.176003 -19.707354 0 433100 -19.707697 -19.707697 0.16605059 0.20798994 0.16934426 0.12081758 -19.707697 0 433200 -19.707705 -19.707705 -0.12253942 -0.10011002 -0.28451661 0.017008379 -19.707705 0 433300 -19.707705 -19.707705 -0.053113423 0.17891921 -0.32018547 -0.018074014 -19.707705 0 433400 -19.707706 -19.707706 -0.072266732 -0.056261042 -0.047934027 -0.11260513 -19.707706 0 433500 -19.707706 -19.707706 -0.002077337 3.5261056e-05 -0.0051374175 -0.0011298547 -19.707706 0 433600 -19.707706 -19.707706 -0.0011912977 0.011245246 -0.0086130198 -0.0062061197 -19.707706 0 433700 -19.707706 -19.707706 -0.010615626 -0.0058405478 -0.012394486 -0.013611845 -19.707706 0 433800 -19.707706 -19.707706 7.5256151e-05 -0.00045238633 -0.0011756525 0.0018538073 -19.707706 0 433900 -19.707706 -19.707706 -0.00019837456 -0.00017179217 -0.00063104174 0.00020771022 -19.707706 0 434000 -19.707706 -19.707706 -8.1902574e-05 -0.00011747907 -4.7108485e-05 -8.112017e-05 -19.707706 0 434039 -19.707706 -19.707706 4.1442227e-05 0.00010265914 5.1236518e-05 -2.956898e-05 -19.707706 0 Loop time of 18.5645 on 1 procs for 998 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.707353683 -19.707706018 -19.707706018 Force two-norm initial, final = 0.0940424 5.4104e-07 Force max component initial, final = 0.0888538 4.30592e-07 Final line search alpha, max atom move = 1 4.30592e-07 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.15 | 18.15 | 18.15 | 0.0 | 97.77 Neigh | 0.04487 | 0.04487 | 0.04487 | 0.0 | 0.24 Comm | 0.098436 | 0.098436 | 0.098436 | 0.0 | 0.53 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0013514 | 0.0013514 | 0.0013514 | 0.0 | 0.01 Other | | 0.2694 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134885 ave 134885 max 134885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134885 Ave neighs/atom = 1162.8 Neighbor list builds = 21 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434039 -19.710119 -19.710119 -2.754375 3.617394 -3.4900304 -8.3904887 -19.710119 0 434100 -19.710214 -19.710214 -0.44102603 -0.24359394 0.37183397 -1.4513181 -19.710214 0 434200 -19.710221 -19.710221 -0.053638157 -0.25851458 0.35775139 -0.26015129 -19.710221 0 434300 -19.710223 -19.710223 0.14023484 -0.060780754 0.60298051 -0.12149525 -19.710223 0 434400 -19.710224 -19.710224 -0.015436818 -0.25427464 -0.096167792 0.30413198 -19.710224 0 434500 -19.710225 -19.710225 0.00085339698 -0.0054951854 0.0043141461 0.0037412302 -19.710225 0 434600 -19.710225 -19.710225 -0.022945841 -0.0311236 -0.012040538 -0.025673385 -19.710225 0 434700 -19.710225 -19.710225 -0.022225589 -0.058394271 -0.0094631997 0.0011807037 -19.710225 0 434800 -19.710225 -19.710225 0.00067958446 0.0030539542 -0.0020962514 0.0010810506 -19.710225 0 434900 -19.710225 -19.710225 0.00081477472 0.0010593382 0.00069626161 0.00068872437 -19.710225 0 435000 -19.710225 -19.710225 0.00052488409 -0.00019065529 0.0019738109 -0.00020850329 -19.710225 0 435008 -19.710225 -19.710225 1.5756985e-06 -4.6472152e-05 6.3604041e-05 -1.2404794e-05 -19.710225 0 Loop time of 18.2335 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7101191303 -19.7102253109 -19.7102253109 Force two-norm initial, final = 0.042159 6.34947e-07 Force max component initial, final = 0.0351982 2.66817e-07 Final line search alpha, max atom move = 1 2.66817e-07 Iterations, force evaluations = 969 1937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.823 | 17.823 | 17.823 | 0.0 | 97.75 Neigh | 0.049316 | 0.049316 | 0.049316 | 0.0 | 0.27 Comm | 0.095858 | 0.095858 | 0.095858 | 0.0 | 0.53 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0013113 | 0.0013113 | 0.0013113 | 0.0 | 0.01 Other | | 0.2639 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134868 ave 134868 max 134868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134868 Ave neighs/atom = 1162.66 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 : 435008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435008 -19.707814 -19.707814 2.8292364 2.6632534 -2.0991286 7.9235843 -19.707814 0 435100 -19.707919 -19.707919 0.096073793 -0.030638438 0.06970514 0.24915468 -19.707919 0 435200 -19.707921 -19.707921 0.0036884923 -0.074648544 0.075680558 0.010033463 -19.707921 0 435300 -19.707922 -19.707922 -0.057736937 -0.12754254 0.030999815 -0.076668085 -19.707922 0 435400 -19.707922 -19.707922 -0.022182783 -0.029356256 0.050731779 -0.087923872 -19.707922 0 435500 -19.707922 -19.707922 0.010084742 0.0058752885 0.022254048 0.0021248897 -19.707922 0 435600 -19.707922 -19.707922 -0.00017006931 -0.0016064876 -1.1875636e-05 0.0011081553 -19.707922 0 435700 -19.707922 -19.707922 -6.2443369e-06 -1.8910774e-05 0.00012348691 -0.00012330915 -19.707922 0 435719 -19.707922 -19.707922 5.0947995e-08 -4.7498602e-07 -2.3575228e-06 2.9853528e-06 -19.707922 0 Loop time of 13.2618 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7078144145 -19.7079224891 -19.7079224891 Force two-norm initial, final = 0.0376088 5.21009e-08 Force max component initial, final = 0.0332367 1.25223e-08 Final line search alpha, max atom move = 0.5 6.26116e-09 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.963 | 12.963 | 12.963 | 0.0 | 97.74 Neigh | 0.037983 | 0.037983 | 0.037983 | 0.0 | 0.29 Comm | 0.069793 | 0.069793 | 0.069793 | 0.0 | 0.53 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.01 Other | | 0.1904 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 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 : 435719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435719 -19.700631 -19.700631 8.5681139 1.4526069 -0.50888864 24.760623 -19.700631 0 435800 -19.70106 -19.70106 -0.020401194 -0.0069367938 0.039216368 -0.093483156 -19.70106 0 435900 -19.701065 -19.701065 0.065781869 0.082128843 0.075409709 0.039807054 -19.701065 0 436000 -19.701065 -19.701065 -0.038337481 -0.063917457 -0.075656126 0.024561139 -19.701065 0 436100 -19.701066 -19.701066 -0.014871966 -0.0096975164 -0.010146195 -0.024772187 -19.701066 0 436200 -19.701066 -19.701066 0.01179388 0.025501187 0.028617554 -0.018737101 -19.701066 0 436300 -19.701066 -19.701066 -0.026147937 -0.051324047 -0.049315131 0.022195369 -19.701066 0 436400 -19.701066 -19.701066 0.0076762621 0.010958271 0.010213703 0.001856812 -19.701066 0 436500 -19.701066 -19.701066 0.00036441858 0.00065008869 -5.9876282e-05 0.00050304333 -19.701066 0 436600 -19.701066 -19.701066 -0.00037218091 -0.00060496845 -0.00022141732 -0.00029015695 -19.701066 0 436700 -19.701066 -19.701066 4.3930016e-05 5.9343548e-05 4.3734468e-05 2.8712032e-05 -19.701066 0 436791 -19.701066 -19.701066 9.5877683e-09 -6.4580334e-07 6.152444e-07 5.9322239e-08 -19.701066 0 Loop time of 19.9715 on 1 procs for 1072 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 = -19.700631102 -19.7010663454 -19.7010663454 Force two-norm initial, final = 0.106205 5.23759e-09 Force max component initial, final = 0.103871 2.70995e-09 Final line search alpha, max atom move = 0.5 1.35498e-09 Iterations, force evaluations = 1072 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.509 | 19.509 | 19.509 | 0.0 | 97.69 Neigh | 0.066391 | 0.066391 | 0.066391 | 0.0 | 0.33 Comm | 0.10605 | 0.10605 | 0.10605 | 0.0 | 0.53 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0013983 | 0.0013983 | 0.0013983 | 0.0 | 0.01 Other | | 0.2879 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 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 : 436791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436791 -19.690041 -19.690041 13.009923 0.064637649 0.88416976 38.080961 -19.690041 0 436800 -19.690662 -19.690662 0.55651676 2.5197638 2.5828452 -3.4330586 -19.690662 0 436900 -19.690929 -19.690929 -0.36165868 -0.69789124 1.3361614 -1.7232462 -19.690929 0 437000 -19.690933 -19.690933 -0.028919217 0.09430647 -0.058281232 -0.12278289 -19.690933 0 437100 -19.690934 -19.690934 -0.10711539 -0.3315593 -0.15570096 0.16591408 -19.690934 0 437200 -19.690937 -19.690937 -0.092489149 -0.0063510078 -0.037243467 -0.23387297 -19.690937 0 437300 -19.690937 -19.690937 -0.024250792 -0.050794694 -0.043020038 0.021062356 -19.690937 0 437400 -19.690937 -19.690937 0.029434534 0.016300542 0.020201902 0.05180116 -19.690937 0 437500 -19.690937 -19.690937 5.6522297e-05 -0.0013508592 0.0014007068 0.00011971927 -19.690937 0 437600 -19.690937 -19.690937 0.010058578 0.013286336 0.013898694 0.0029907054 -19.690937 0 437700 -19.690937 -19.690937 -0.00076454324 -0.0041884096 -0.0049474751 0.0068422551 -19.690937 0 437800 -19.690937 -19.690937 -0.00097083883 -0.00039201642 -0.00023058703 -0.002289913 -19.690937 0 437900 -19.690937 -19.690937 -0.00031738523 0.00049534786 0.00062848652 -0.0020759901 -19.690937 0 438000 -19.690937 -19.690937 -0.00056274946 -8.5424656e-05 -0.0009763949 -0.00062642882 -19.690937 0 438100 -19.690937 -19.690937 -2.2192747e-05 -1.4499577e-05 -3.3678835e-05 -1.8399831e-05 -19.690937 0 438199 -19.690937 -19.690937 -6.9731984e-10 -1.2384163e-09 -3.514721e-09 2.6611777e-09 -19.690937 0 Loop time of 26.5819 on 1 procs for 1408 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 = -19.6900407467 -19.6909368698 -19.6909368698 Force two-norm initial, final = 0.162763 4.8093e-09 Force max component initial, final = 0.159788 1.00975e-09 Final line search alpha, max atom move = 0.5 5.04873e-10 Iterations, force evaluations = 1408 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.923 | 25.923 | 25.923 | 0.0 | 97.52 Neigh | 0.1293 | 0.1293 | 0.1293 | 0.0 | 0.49 Comm | 0.14306 | 0.14306 | 0.14306 | 0.0 | 0.54 Output | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.00 Modify | 0.001905 | 0.001905 | 0.001905 | 0.0 | 0.01 Other | | 0.3838 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134732 ave 134732 max 134732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134732 Ave neighs/atom = 1161.48 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 : 438199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438199 -19.677934 -19.677934 15.409901 -1.2904872 1.7581026 45.762087 -19.677934 0 438200 -19.677993 -19.677993 -8.7522387 -11.433652 -10.314551 -4.5085133 -19.677993 0 438300 -19.679153 -19.679153 0.18950365 0.47753037 -0.014680598 0.10566118 -19.679153 0 438400 -19.679158 -19.679158 -0.12625808 -0.38231299 0.041003272 -0.037464527 -19.679158 0 438500 -19.679159 -19.679159 0.049377319 -0.10823969 0.0634605 0.19291115 -19.679159 0 438600 -19.67916 -19.67916 0.01873053 -0.0089254343 0.050309674 0.01480735 -19.67916 0 438700 -19.67916 -19.67916 0.013401684 -0.01563467 0.04109656 0.014743161 -19.67916 0 438800 -19.67916 -19.67916 0.00066703854 0.0006723858 -0.00039549299 0.0017242228 -19.67916 0 438900 -19.67916 -19.67916 0.00038297887 0.00091754446 -0.0003095235 0.00054091565 -19.67916 0 439000 -19.67916 -19.67916 -8.6167102e-05 -0.00022893049 1.7989511e-05 -4.7560332e-05 -19.67916 0 439100 -19.67916 -19.67916 -5.1406017e-08 -2.3074276e-06 1.3375065e-06 8.1570306e-07 -19.67916 0 439200 -19.67916 -19.67916 -1.1336879e-07 -4.6649349e-07 -9.9285022e-07 1.1192373e-06 -19.67916 0 439300 -19.67916 -19.67916 2.7456388e-11 8.5604128e-08 -1.7273429e-07 8.7212527e-08 -19.67916 0 439400 -19.67916 -19.67916 -6.1234442e-09 -4.2154803e-10 -1.7515307e-08 -4.334772e-10 -19.67916 0 439474 -19.67916 -19.67916 -1.530847e-08 -2.3023984e-08 -9.5355044e-09 -1.3365921e-08 -19.67916 0 Loop time of 23.9732 on 1 procs for 1275 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.677933945 -19.6791601412 -19.6791601412 Force two-norm initial, final = 0.195689 1.19414e-10 Force max component initial, final = 0.192089 9.67001e-11 Final line search alpha, max atom move = 1 9.67001e-11 Iterations, force evaluations = 1275 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.369 | 23.369 | 23.369 | 0.0 | 97.48 Neigh | 0.12627 | 0.12627 | 0.12627 | 0.0 | 0.53 Comm | 0.1297 | 0.1297 | 0.1297 | 0.0 | 0.54 Output | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.00 Modify | 0.0017292 | 0.0017292 | 0.0017292 | 0.0 | 0.01 Other | | 0.3464 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134681 ave 134681 max 134681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134681 Ave neighs/atom = 1161.04 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 : 439474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439474 -19.665806 -19.665806 15.98228 -2.3236749 2.1950099 48.075505 -19.665806 0 439500 -19.666963 -19.666963 -0.54330445 -0.95005707 0.36012991 -1.0399862 -19.666963 0 439600 -19.66712 -19.66712 0.17114397 0.52955016 -0.49120831 0.47509007 -19.66712 0 439700 -19.667121 -19.667121 0.12751947 0.22493951 0.065222308 0.092396585 -19.667121 0 439800 -19.667121 -19.667121 0.0056173234 0.012543914 0.00088771525 0.0034203408 -19.667121 0 439900 -19.667121 -19.667121 -0.0045411884 0.0013549681 -0.0050448508 -0.0099336825 -19.667121 0 440000 -19.667121 -19.667121 0.00022663711 0.00049340783 -0.00023048342 0.00041698691 -19.667121 0 440100 -19.667121 -19.667121 -5.3524644e-06 -3.1642384e-05 4.4011194e-05 -2.8426204e-05 -19.667121 0 440186 -19.667121 -19.667121 6.0730315e-06 6.2058007e-06 6.0397638e-06 5.9735299e-06 -19.667121 0 Loop time of 13.4935 on 1 procs for 712 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 = -19.6658055017 -19.6671213569 -19.6671213569 Force two-norm initial, final = 0.205788 8.23873e-08 Force max component initial, final = 0.20189 2.60764e-08 Final line search alpha, max atom move = 0.5 1.30382e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.103 | 13.103 | 13.103 | 0.0 | 97.10 Neigh | 0.11929 | 0.11929 | 0.11929 | 0.0 | 0.88 Comm | 0.07559 | 0.07559 | 0.07559 | 0.0 | 0.56 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.01 Other | | 0.1948 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134591 ave 134591 max 134591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134591 Ave neighs/atom = 1160.27 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440186 -19.654544 -19.654544 15.23694 -2.9469548 2.2809546 46.376821 -19.654544 0 440200 -19.655516 -19.655516 1.845985 1.8378953 2.0655807 1.6344791 -19.655516 0 440300 -19.655746 -19.655746 -0.028401423 0.056069379 -0.011073546 -0.1302001 -19.655746 0 440400 -19.655752 -19.655752 0.17893094 0.074223668 0.13017764 0.33239151 -19.655752 0 440500 -19.655752 -19.655752 0.0047257416 -0.00039112061 0.019132046 -0.0045637004 -19.655752 0 440600 -19.655752 -19.655752 0.00047256295 5.4026739e-05 0.0015054842 -0.00014182209 -19.655752 0 440700 -19.655752 -19.655752 -0.00047952896 -0.00037715116 -0.00016828394 -0.00089315179 -19.655752 0 440800 -19.655752 -19.655752 -2.6761861e-06 -3.0499334e-06 -8.6732031e-06 3.6945784e-06 -19.655752 0 440826 -19.655752 -19.655752 -1.3707992e-06 -1.9806163e-06 -6.3688776e-07 -1.4948936e-06 -19.655752 0 Loop time of 11.9872 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6545435772 -19.655752334 -19.655752334 Force two-norm initial, final = 0.198723 1.09307e-08 Force max component initial, final = 0.194849 8.32616e-09 Final line search alpha, max atom move = 1 8.32616e-09 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.606 | 11.606 | 11.606 | 0.0 | 96.82 Neigh | 0.13783 | 0.13783 | 0.13783 | 0.0 | 1.15 Comm | 0.068814 | 0.068814 | 0.068814 | 0.0 | 0.57 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.01 Other | | 0.1733 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134519 ave 134519 max 134519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134519 Ave neighs/atom = 1159.65 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 440826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440826 -19.644584 -19.644584 13.681758 -3.1709173 2.1239379 42.092253 -19.644584 0 440900 -19.645554 -19.645554 -0.61403949 -0.28553491 -0.71051057 -0.84607298 -19.645554 0 441000 -19.645578 -19.645578 -0.045883951 0.037793866 0.024834637 -0.20028036 -19.645578 0 441100 -19.645579 -19.645579 0.27807416 0.19909247 0.29914452 0.33598549 -19.645579 0 441200 -19.645579 -19.645579 0.066452924 0.021855928 0.13769906 0.039803789 -19.645579 0 441300 -19.645579 -19.645579 0.028137371 0.051645022 -0.0037817964 0.036548888 -19.645579 0 441400 -19.645579 -19.645579 0.012676541 -0.00074565363 0.022844855 0.015930421 -19.645579 0 441500 -19.645579 -19.645579 0.00650151 0.014197436 0.00062473802 0.0046823563 -19.645579 0 441600 -19.645579 -19.645579 0.00047350549 -3.6332425e-05 -0.0017471304 0.0032039793 -19.645579 0 441700 -19.645579 -19.645579 3.2282124e-05 0.00012399796 2.5087415e-05 -5.2238999e-05 -19.645579 0 441800 -19.645579 -19.645579 -2.4264483e-05 -4.8586712e-05 -2.8403473e-06 -2.1366389e-05 -19.645579 0 441855 -19.645579 -19.645579 1.4041665e-06 4.4481361e-06 3.8175812e-06 -4.053218e-06 -19.645579 0 Loop time of 19.1965 on 1 procs for 1029 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6445837192 -19.6455792828 -19.6455792828 Force two-norm initial, final = 0.180543 3.57769e-08 Force max component initial, final = 0.176931 1.87069e-08 Final line search alpha, max atom move = 1 1.87069e-08 Iterations, force evaluations = 1029 2057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.693 | 18.693 | 18.693 | 0.0 | 97.38 Neigh | 0.12003 | 0.12003 | 0.12003 | 0.0 | 0.63 Comm | 0.10477 | 0.10477 | 0.10477 | 0.0 | 0.55 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.0014274 | 0.0014274 | 0.0014274 | 0.0 | 0.01 Other | | 0.2772 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134370 ave 134370 max 134370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134370 Ave neighs/atom = 1158.36 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 441855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441855 -19.636102 -19.636102 11.741249 -3.1046783 1.8607084 36.467716 -19.636102 0 441900 -19.636821 -19.636821 2.0960303 -0.091368772 1.0922759 5.2871839 -19.636821 0 442000 -19.636853 -19.636853 0.086321296 0.070987956 -0.17198513 0.35996106 -19.636853 0 442100 -19.636854 -19.636854 0.007346988 0.0081639683 0.011529911 0.0023470847 -19.636854 0 442200 -19.636854 -19.636854 0.0021475627 0.0040972071 -0.00080942924 0.0031549103 -19.636854 0 442300 -19.636854 -19.636854 0.00030974044 -0.0010958908 0.0014352021 0.00058991 -19.636854 0 442400 -19.636854 -19.636854 -2.9142448e-05 -4.9415437e-05 6.7586733e-05 -0.00010559864 -19.636854 0 442500 -19.636854 -19.636854 -2.557109e-06 -4.513507e-05 5.9679771e-05 -2.2216028e-05 -19.636854 0 442578 -19.636854 -19.636854 -5.5785505e-07 -1.6332392e-07 -4.4697089e-07 -1.0632703e-06 -19.636854 0 Loop time of 13.4672 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6361018654 -19.6368539122 -19.6368539122 Force two-norm initial, final = 0.156563 9.24017e-09 Force max component initial, final = 0.153356 4.47125e-09 Final line search alpha, max atom move = 0.5 2.23563e-09 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.117 | 13.117 | 13.117 | 0.0 | 97.40 Neigh | 0.080541 | 0.080541 | 0.080541 | 0.0 | 0.60 Comm | 0.074049 | 0.074049 | 0.074049 | 0.0 | 0.55 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.01 Other | | 0.1948 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134390 ave 134390 max 134390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134390 Ave neighs/atom = 1158.53 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442578 -19.629147 -19.629147 9.6364966 -2.8157082 1.533823 30.191375 -19.629147 0 442600 -19.629619 -19.629619 0.22434188 -1.1255396 0.44408002 1.3544852 -19.629619 0 442700 -19.629668 -19.629668 -0.17302117 0.16969 -0.58120514 -0.10754837 -19.629668 0 442800 -19.629669 -19.629669 0.035920341 0.005530592 0.026522488 0.075707945 -19.629669 0 442900 -19.629669 -19.629669 0.029367433 0.023072163 0.0031212268 0.061908909 -19.629669 0 443000 -19.629669 -19.629669 0.002172109 -0.00018773594 0.0053357344 0.0013683284 -19.629669 0 443083 -19.629669 -19.629669 -0.00016362223 -0.00030889025 -0.00019478845 1.2812011e-05 -19.629669 0 Loop time of 9.46624 on 1 procs for 505 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6291468651 -19.6296693015 -19.6296693015 Force two-norm initial, final = 0.129731 1.54935e-06 Force max component initial, final = 0.127011 1.29994e-06 Final line search alpha, max atom move = 1 1.29994e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2099 | 9.2099 | 9.2099 | 0.0 | 97.29 Neigh | 0.067903 | 0.067903 | 0.067903 | 0.0 | 0.72 Comm | 0.052058 | 0.052058 | 0.052058 | 0.0 | 0.55 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.01 Other | | 0.1355 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134398 ave 134398 max 134398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134398 Ave neighs/atom = 1158.6 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443083 -19.623707 -19.623707 7.5609847 -2.3081278 1.218742 23.77234 -19.623707 0 443100 -19.623985 -19.623985 -0.3466363 -0.80936449 0.52415475 -0.75469917 -19.623985 0 443200 -19.62403 -19.62403 0.2317999 0.52291965 0.010381034 0.162099 -19.62403 0 443300 -19.624034 -19.624034 -0.10400626 -0.067656799 0.07308534 -0.31744734 -19.624034 0 443400 -19.624035 -19.624035 -0.055553624 -0.20011738 -0.30293334 0.33638985 -19.624035 0 443500 -19.624036 -19.624036 -0.060358511 -0.055177296 -0.04972148 -0.076176758 -19.624036 0 443600 -19.624036 -19.624036 -0.0087162462 -0.0080870814 -0.0090049386 -0.0090567186 -19.624036 0 443700 -19.624036 -19.624036 -0.0010652146 -0.0012187575 -0.0012580162 -0.00071887022 -19.624036 0 443800 -19.624036 -19.624036 -0.00063192669 0.00075799428 -0.00036429305 -0.0022894813 -19.624036 0 443900 -19.624036 -19.624036 -0.0010160607 -0.00098863761 -0.00037968175 -0.0016798628 -19.624036 0 444000 -19.624036 -19.624036 -7.9003206e-05 -9.6210335e-05 -0.00010201364 -3.8785642e-05 -19.624036 0 444100 -19.624036 -19.624036 -1.4221895e-06 -8.1740157e-06 -2.1250241e-05 2.5157688e-05 -19.624036 0 444200 -19.624036 -19.624036 -8.5627486e-07 -6.4906335e-07 -1.3491759e-06 -5.7058534e-07 -19.624036 0 444300 -19.624036 -19.624036 -8.9069268e-10 -6.4409942e-10 -3.9994284e-09 1.9714498e-09 -19.624036 0 444341 -19.624036 -19.624036 -8.4413219e-10 -5.187723e-10 -1.0267129e-09 -9.8691139e-10 -19.624036 0 Loop time of 23.4617 on 1 procs for 1258 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6237071011 -19.6240363742 -19.6240363742 Force two-norm initial, final = 0.102204 7.89174e-12 Force max component initial, final = 0.10004 4.3217e-12 Final line search alpha, max atom move = 1 4.3217e-12 Iterations, force evaluations = 1258 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.95 | 22.95 | 22.95 | 0.0 | 97.82 Neigh | 0.04666 | 0.04666 | 0.04666 | 0.0 | 0.20 Comm | 0.12348 | 0.12348 | 0.12348 | 0.0 | 0.53 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.00 Modify | 0.0017071 | 0.0017071 | 0.0017071 | 0.0 | 0.01 Other | | 0.3389 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134381 ave 134381 max 134381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134381 Ave neighs/atom = 1158.46 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 : 444341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444341 -19.619749 -19.619749 5.4788238 -1.7542504 0.89614103 17.294581 -19.619749 0 444400 -19.619922 -19.619922 -0.050070096 -0.6717759 1.1909104 -0.66934479 -19.619922 0 444500 -19.619929 -19.619929 -0.050916814 0.050164465 -0.027622246 -0.17529266 -19.619929 0 444600 -19.619929 -19.619929 -0.024517784 0.063443256 0.061543333 -0.19853994 -19.619929 0 444700 -19.619929 -19.619929 0.00098131672 0.0041830609 -0.00015944166 -0.0010796691 -19.619929 0 444800 -19.619929 -19.619929 -0.0028446436 -0.0025668701 -0.0016460966 -0.0043209641 -19.619929 0 444900 -19.619929 -19.619929 -0.00036704173 -0.00050143861 -0.00036833613 -0.00023135043 -19.619929 0 445000 -19.619929 -19.619929 -1.8409487e-05 -2.5047851e-05 -5.5123345e-06 -2.4668275e-05 -19.619929 0 445047 -19.619929 -19.619929 1.1661508e-10 1.3023417e-07 2.058038e-07 -3.3568813e-07 -19.619929 0 Loop time of 13.2711 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6197490973 -19.6199292516 -19.6199292516 Force two-norm initial, final = 0.0744159 1.91349e-08 Force max component initial, final = 0.0727992 4.33136e-09 Final line search alpha, max atom move = 0.5 2.16568e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.973 | 12.973 | 12.973 | 0.0 | 97.75 Neigh | 0.035529 | 0.035529 | 0.035529 | 0.0 | 0.27 Comm | 0.069773 | 0.069773 | 0.069773 | 0.0 | 0.53 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.01 Other | | 0.1918 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134346 ave 134346 max 134346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134346 Ave neighs/atom = 1158.16 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 : 445047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445047 -19.617237 -19.617237 3.4392847 -1.1605739 0.53440438 10.944024 -19.617237 0 445100 -19.61731 -19.61731 0.0076526357 0.19196696 -0.15561387 -0.013395181 -19.61731 0 445200 -19.617312 -19.617312 0.13616978 -0.037136821 0.20416066 0.2414855 -19.617312 0 445300 -19.617314 -19.617314 0.18003027 0.19823508 0.059420306 0.28243542 -19.617314 0 445400 -19.617314 -19.617314 0.054893149 0.69769489 -0.39885307 -0.13416237 -19.617314 0 445500 -19.617315 -19.617315 -0.015849995 0.0038455184 -0.059409355 0.0080138512 -19.617315 0 445600 -19.617315 -19.617315 -0.0059821693 0.0031234763 -0.010042117 -0.011027867 -19.617315 0 445700 -19.617315 -19.617315 -0.010763784 -0.0073263554 -0.0010277003 -0.023937298 -19.617315 0 445800 -19.617315 -19.617315 0.00044694554 0.0014131159 1.7152626e-05 -8.9431915e-05 -19.617315 0 445900 -19.617315 -19.617315 0.00012650571 0.00016325862 5.9890608e-05 0.0001563679 -19.617315 0 446000 -19.617315 -19.617315 5.1236919e-06 -7.2809107e-06 5.6178344e-06 1.7034152e-05 -19.617315 0 446100 -19.617315 -19.617315 6.0825008e-07 1.990919e-07 1.8437299e-06 -2.1807158e-07 -19.617315 0 446153 -19.617315 -19.617315 -2.7063622e-08 3.932171e-07 4.7071707e-08 -5.2147967e-07 -19.617315 0 Loop time of 20.6222 on 1 procs for 1106 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6172373394 -19.6173148241 -19.6173148241 Force two-norm initial, final = 0.0471505 2.89413e-09 Force max component initial, final = 0.0460764 2.19553e-09 Final line search alpha, max atom move = 1 2.19553e-09 Iterations, force evaluations = 1106 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.189 | 20.189 | 20.189 | 0.0 | 97.90 Neigh | 0.021835 | 0.021835 | 0.021835 | 0.0 | 0.11 Comm | 0.10825 | 0.10825 | 0.10825 | 0.0 | 0.52 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0015008 | 0.0015008 | 0.0015008 | 0.0 | 0.01 Other | | 0.3013 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134261 ave 134261 max 134261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134261 Ave neighs/atom = 1157.42 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 : 446153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446153 -19.616147 -19.616147 1.5126038 -0.46458912 0.243049 4.7593516 -19.616147 0 446200 -19.616167 -19.616167 -0.13291658 -0.69034485 -0.092992787 0.38458788 -19.616167 0 446300 -19.616168 -19.616168 -0.012711211 0.0071873253 -0.0057156599 -0.039605299 -19.616168 0 446400 -19.616168 -19.616168 0.0075407753 0.0073428932 0.012031936 0.0032474963 -19.616168 0 446500 -19.616168 -19.616168 -0.054125465 -0.046226222 -0.032303157 -0.083847016 -19.616168 0 446600 -19.616168 -19.616168 0.0047369868 -0.028097647 -0.0031005233 0.045409131 -19.616168 0 446700 -19.616168 -19.616168 -0.0048225333 -0.010345847 -0.00037153361 -0.0037502188 -19.616168 0 446800 -19.616168 -19.616168 2.9321039e-05 -3.8765907e-05 7.5172938e-05 5.1556087e-05 -19.616168 0 446859 -19.616168 -19.616168 -2.3339128e-08 1.049756e-06 1.3882956e-06 -2.508069e-06 -19.616168 0 Loop time of 13.2055 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.616147447 -19.6161680433 -19.6161680433 Force two-norm initial, final = 0.0206163 7.58478e-08 Force max component initial, final = 0.0200403 1.68013e-08 Final line search alpha, max atom move = 0.5 8.40063e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.916 | 12.916 | 12.916 | 0.0 | 97.81 Neigh | 0.026976 | 0.026976 | 0.026976 | 0.0 | 0.20 Comm | 0.069958 | 0.069958 | 0.069958 | 0.0 | 0.53 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.01 Other | | 0.1912 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134281 ave 134281 max 134281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134281 Ave neighs/atom = 1157.59 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 : 446859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446859 -19.616468 -19.616468 -0.38123298 0.1498318 -0.066429814 -1.2271009 -19.616468 0 446900 -19.616475 -19.616475 -0.033332346 -0.03627129 0.016822427 -0.080548173 -19.616475 0 447000 -19.616476 -19.616476 -0.078426346 -0.16047432 0.07000996 -0.14481468 -19.616476 0 447100 -19.616476 -19.616476 -0.055556128 -0.043048119 -0.14118303 0.017562765 -19.616476 0 447200 -19.616476 -19.616476 -0.00033324115 -0.0004045567 0.00034846262 -0.00094362936 -19.616476 0 447300 -19.616476 -19.616476 7.4232257e-05 0.00021981986 0.00019397877 -0.00019110185 -19.616476 0 447400 -19.616476 -19.616476 -6.3372792e-07 -2.8895447e-06 7.3418262e-07 2.5417837e-07 -19.616476 0 447500 -19.616476 -19.616476 2.7662853e-09 3.440147e-09 -1.0966743e-09 5.9553831e-09 -19.616476 0 447600 -19.616476 -19.616476 -1.7565609e-10 3.7230688e-10 -5.0662994e-10 -3.926452e-10 -19.616476 0 447620 -19.616476 -19.616476 -9.0495186e-11 -1.0844853e-11 -1.8642676e-10 -7.421395e-11 -19.616476 0 Loop time of 14.3645 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6164681387 -19.6164759179 -19.6164759179 Force two-norm initial, final = 0.00582483 1.01325e-12 Force max component initial, final = 0.00516727 7.85025e-13 Final line search alpha, max atom move = 1 7.85025e-13 Iterations, force evaluations = 761 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.066 | 14.066 | 14.066 | 0.0 | 97.93 Neigh | 0.013038 | 0.013038 | 0.013038 | 0.0 | 0.09 Comm | 0.074463 | 0.074463 | 0.074463 | 0.0 | 0.52 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.01 Other | | 0.2092 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134237 ave 134237 max 134237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134237 Ave neighs/atom = 1157.22 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 : 447620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447620 -19.618203 -19.618203 -2.2049236 0.77842978 -0.34028847 -7.0529121 -19.618203 0 447700 -19.61824 -19.61824 0.023611232 0.0086916629 0.066817307 -0.004675274 -19.61824 0 447800 -19.618241 -19.618241 0.017489797 0.02001585 0.046702956 -0.014249415 -19.618241 0 447900 -19.618241 -19.618241 -0.0069857318 0.010271367 -0.031100815 -0.00012774666 -19.618241 0 448000 -19.618241 -19.618241 0.00045587966 0.0040475656 -0.00022919205 -0.0024507346 -19.618241 0 448100 -19.618241 -19.618241 0.0072118623 0.017809469 -0.00020002376 0.0040261419 -19.618241 0 448200 -19.618241 -19.618241 0.00012718097 0.00010126365 0.00015994747 0.00012033179 -19.618241 0 448300 -19.618241 -19.618241 1.0781623e-05 7.4425332e-06 1.4150507e-05 1.0751828e-05 -19.618241 0 448331 -19.618241 -19.618241 5.5723092e-09 -2.0921344e-06 2.0318178e-06 7.7033568e-08 -19.618241 0 Loop time of 13.2539 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6182032117 -19.618241052 -19.618241052 Force two-norm initial, final = 0.030449 2.75055e-08 Force max component initial, final = 0.0296991 8.80895e-09 Final line search alpha, max atom move = 0.5 4.40447e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.966 | 12.966 | 12.966 | 0.0 | 97.83 Neigh | 0.02228 | 0.02228 | 0.02228 | 0.0 | 0.17 Comm | 0.070418 | 0.070418 | 0.070418 | 0.0 | 0.53 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.01 Other | | 0.1934 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134256 ave 134256 max 134256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134256 Ave neighs/atom = 1157.38 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 : 448331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448331 -19.621372 -19.621372 -4.0375747 1.3146003 -0.65514792 -12.772176 -19.621372 0 448400 -19.621478 -19.621478 0.25128233 0.24458095 0.18290645 0.3263596 -19.621478 0 448500 -19.621481 -19.621481 0.07797196 0.17009797 0.12629653 -0.062478619 -19.621481 0 448600 -19.621481 -19.621481 -0.068662668 -0.11757994 0.019039777 -0.10744784 -19.621481 0 448700 -19.621481 -19.621481 -0.04519541 0.020875992 -0.10432618 -0.052136047 -19.621481 0 448800 -19.621482 -19.621482 -0.0013829205 -0.0075582775 0.0014848005 0.0019247155 -19.621482 0 448900 -19.621482 -19.621482 -4.2132127e-05 -8.1424835e-05 4.0459884e-05 -8.5431431e-05 -19.621482 0 449000 -19.621482 -19.621482 -1.510929e-05 -1.1183315e-05 -7.7842889e-05 4.3698333e-05 -19.621482 0 449037 -19.621482 -19.621482 -2.1530882e-09 -1.0331135e-07 9.2556291e-08 4.2957918e-09 -19.621482 0 Loop time of 13.0392 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6213716365 -19.6214816131 -19.6214816131 Force two-norm initial, final = 0.0549813 3.31428e-09 Force max component initial, final = 0.0537778 7.38041e-10 Final line search alpha, max atom move = 0.5 3.6902e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.743 | 12.743 | 12.743 | 0.0 | 97.73 Neigh | 0.035776 | 0.035776 | 0.035776 | 0.0 | 0.27 Comm | 0.069215 | 0.069215 | 0.069215 | 0.0 | 0.53 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.01 Other | | 0.1895 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134291 ave 134291 max 134291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134291 Ave neighs/atom = 1157.68 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 : 449037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449037 -19.626005 -19.626005 -5.8315153 1.8178699 -0.95539679 -18.357019 -19.626005 0 449100 -19.626225 -19.626225 0.11499036 0.15294266 0.085322551 0.10670587 -19.626225 0 449200 -19.626228 -19.626228 -0.057852527 -0.044186565 0.027302351 -0.15667337 -19.626228 0 449300 -19.626229 -19.626229 -0.0070493876 -0.001509121 -0.0046218204 -0.015017221 -19.626229 0 449400 -19.626229 -19.626229 0.012242161 0.033297931 0.038284742 -0.034856189 -19.626229 0 449500 -19.626229 -19.626229 0.0011045659 0.00015900849 0.00012473026 0.0030299588 -19.626229 0 449600 -19.626229 -19.626229 -6.8165476e-05 -3.5574632e-05 -4.3913958e-05 -0.00012500784 -19.626229 0 449700 -19.626229 -19.626229 0.00015322422 0.00020805719 0.00019128747 6.032799e-05 -19.626229 0 449800 -19.626229 -19.626229 6.2866798e-07 1.7401341e-06 1.7645206e-06 -1.6186507e-06 -19.626229 0 449900 -19.626229 -19.626229 2.3725286e-08 8.5320579e-09 3.1975917e-08 3.0667883e-08 -19.626229 0 449908 -19.626229 -19.626229 -2.5548985e-09 4.9651327e-09 -1.1719395e-09 -1.1457889e-08 -19.626229 0 Loop time of 16.2016 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6260052686 -19.6262285891 -19.6262285891 Force two-norm initial, final = 0.0789484 5.78927e-11 Force max component initial, final = 0.0772809 4.82364e-11 Final line search alpha, max atom move = 1 4.82364e-11 Iterations, force evaluations = 871 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.827 | 15.827 | 15.827 | 0.0 | 97.68 Neigh | 0.052063 | 0.052063 | 0.052063 | 0.0 | 0.32 Comm | 0.086212 | 0.086212 | 0.086212 | 0.0 | 0.53 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.00 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.01 Other | | 0.2353 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134361 ave 134361 max 134361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134361 Ave neighs/atom = 1158.28 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 : 449908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449908 -19.632139 -19.632139 -7.5511389 2.2245873 -1.2034517 -23.674552 -19.632139 0 450000 -19.632512 -19.632512 -2.1505181 -2.3930646 -1.3757602 -2.6827296 -19.632512 0 450100 -19.632514 -19.632514 0.047252415 -0.026644108 -0.045206466 0.21360782 -19.632514 0 450200 -19.632514 -19.632514 0.00028230368 0.019005811 0.0096134114 -0.027772311 -19.632514 0 450300 -19.632514 -19.632514 0.00057375802 0.00045377763 0.0017118116 -0.00044431519 -19.632514 0 450400 -19.632514 -19.632514 0.00035176464 -0.0004511655 0.00018473666 0.0013217228 -19.632514 0 450500 -19.632514 -19.632514 -4.3940288e-05 -4.7786926e-05 -7.3300342e-05 -1.0733596e-05 -19.632514 0 450600 -19.632514 -19.632514 -1.0311584e-06 1.016768e-05 -3.7116253e-06 -9.5495297e-06 -19.632514 0 450700 -19.632514 -19.632514 -3.6738406e-07 -1.0995876e-06 -2.1469248e-06 2.1443602e-06 -19.632514 0 450800 -19.632514 -19.632514 -2.8091957e-07 -7.9827141e-07 -3.8386149e-07 3.3937419e-07 -19.632514 0 450900 -19.632514 -19.632514 -1.2904276e-07 -1.4488986e-07 -2.4369355e-07 1.4551413e-09 -19.632514 0 450969 -19.632514 -19.632514 2.8416807e-10 2.6443749e-09 -1.005692e-09 -7.8617864e-10 -19.632514 0 Loop time of 19.7296 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6321390541 -19.6325142074 -19.6325142074 Force two-norm initial, final = 0.101743 5.84394e-11 Force max component initial, final = 0.0996447 1.43753e-11 Final line search alpha, max atom move = 0.5 7.18763e-12 Iterations, force evaluations = 1061 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.245 | 19.245 | 19.245 | 0.0 | 97.54 Neigh | 0.089248 | 0.089248 | 0.089248 | 0.0 | 0.45 Comm | 0.10671 | 0.10671 | 0.10671 | 0.0 | 0.54 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.0014443 | 0.0014443 | 0.0014443 | 0.0 | 0.01 Other | | 0.2872 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134402 ave 134402 max 134402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134402 Ave neighs/atom = 1158.64 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 : 450969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450969 -19.639793 -19.639793 -9.2173966 2.4933021 -1.4576752 -28.687817 -19.639793 0 451000 -19.640293 -19.640293 -1.0556422 -0.37615581 -1.3320929 -1.458678 -19.640293 0 451100 -19.640352 -19.640352 0.032095255 -0.079075996 -0.033048516 0.20841028 -19.640352 0 451200 -19.640353 -19.640353 -0.10467427 -0.13943364 -0.060061191 -0.11452798 -19.640353 0 451300 -19.640353 -19.640353 -0.035286276 0.010497623 -0.040495423 -0.075861029 -19.640353 0 451400 -19.640353 -19.640353 0.019125472 0.017020139 0.030923488 0.0094327879 -19.640353 0 451500 -19.640353 -19.640353 0.0053932691 -0.0016203468 0.013166895 0.0046332587 -19.640353 0 451600 -19.640353 -19.640353 0.0007161689 0.00050995824 0.00093863553 0.00069991293 -19.640353 0 451685 -19.640353 -19.640353 -1.4277406e-06 3.4089966e-05 -3.3826394e-05 -4.5467935e-06 -19.640353 0 Loop time of 13.5397 on 1 procs for 716 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 = -19.639792932 -19.6403530722 -19.6403530722 Force two-norm initial, final = 0.123196 4.84414e-07 Force max component initial, final = 0.12071 1.43383e-07 Final line search alpha, max atom move = 0.5 7.16915e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.168 | 13.168 | 13.168 | 0.0 | 97.26 Neigh | 0.098416 | 0.098416 | 0.098416 | 0.0 | 0.73 Comm | 0.074952 | 0.074952 | 0.074952 | 0.0 | 0.55 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.01 Other | | 0.1967 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134395 ave 134395 max 134395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134395 Ave neighs/atom = 1158.58 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451685 -19.648939 -19.648939 -10.777449 2.6232411 -1.6838015 -33.271787 -19.648939 0 451700 -19.649562 -19.649562 0.71797422 -6.4139788 7.7170757 0.85082582 -19.649562 0 451800 -19.6497 -19.6497 -0.030481457 0.034904007 -0.31600866 0.18966028 -19.6497 0 451900 -19.649704 -19.649704 -0.12172351 -0.12819528 -0.275509 0.038533737 -19.649704 0 452000 -19.649704 -19.649704 -0.011267419 -0.17397481 -0.035938312 0.17611087 -19.649704 0 452100 -19.649706 -19.649706 0.022247839 0.084636283 -0.10387071 0.085977941 -19.649706 0 452200 -19.649706 -19.649706 -0.0077529645 -0.0094893626 -0.00062044574 -0.013149085 -19.649706 0 452300 -19.649706 -19.649706 -0.00081340933 -0.00088576392 -0.00044541078 -0.0011090533 -19.649706 0 452400 -19.649706 -19.649706 -0.00046720497 0.00029306919 -0.0022632436 0.00056855951 -19.649706 0 452500 -19.649706 -19.649706 1.2636643e-05 1.0501726e-05 0.00010517246 -7.776426e-05 -19.649706 0 452516 -19.649706 -19.649706 -5.2142135e-06 -5.170427e-05 3.3950745e-05 2.110885e-06 -19.649706 0 Loop time of 15.556 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6489393573 -19.6497060576 -19.6497060576 Force two-norm initial, final = 0.142765 2.67364e-07 Force max component initial, final = 0.139948 2.17376e-07 Final line search alpha, max atom move = 1 2.17376e-07 Iterations, force evaluations = 831 1661 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.106 | 15.106 | 15.106 | 0.0 | 97.10 Neigh | 0.13633 | 0.13633 | 0.13633 | 0.0 | 0.88 Comm | 0.087235 | 0.087235 | 0.087235 | 0.0 | 0.56 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.00 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.01 Other | | 0.2254 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134507 ave 134507 max 134507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134507 Ave neighs/atom = 1159.54 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 : 452516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452516 -19.659459 -19.659459 -12.094443 2.5422511 -1.815262 -37.010318 -19.659459 0 452600 -19.660412 -19.660412 -3.1443232 -1.2248653 -3.132214 -5.0758901 -19.660412 0 452700 -19.660425 -19.660425 0.068792427 0.30856936 -0.1751844 0.072992316 -19.660425 0 452800 -19.660426 -19.660426 0.12982309 0.26500761 0.1954014 -0.070939733 -19.660426 0 452900 -19.660426 -19.660426 0.049719926 0.09274216 0.024071274 0.032346345 -19.660426 0 453000 -19.660426 -19.660426 0.065873397 0.045169063 0.11961241 0.032838714 -19.660426 0 453100 -19.660426 -19.660426 0.0042744917 -0.0029878787 0.0040337734 0.01177758 -19.660426 0 453200 -19.660426 -19.660426 0.0011440803 0.0029534296 -0.0010663978 0.001545209 -19.660426 0 453300 -19.660426 -19.660426 -0.0012494889 -0.0025590899 -0.0056363774 0.0044470005 -19.660426 0 453400 -19.660426 -19.660426 -0.0051064455 -0.0039024292 -0.0047688189 -0.0066480883 -19.660426 0 453500 -19.660426 -19.660426 0.00040797004 0.00017570883 0.0015236704 -0.00047546909 -19.660426 0 453600 -19.660426 -19.660426 -3.0995973e-05 -0.00040881147 0.00024418644 7.1637117e-05 -19.660426 0 453700 -19.660426 -19.660426 5.6571844e-05 1.1559498e-05 6.0744111e-05 9.7411923e-05 -19.660426 0 453800 -19.660426 -19.660426 2.1084644e-05 1.2291572e-05 -8.6926046e-06 5.9654963e-05 -19.660426 0 453900 -19.660426 -19.660426 6.2881333e-06 -1.4264522e-05 -7.3825826e-06 4.0511504e-05 -19.660426 0 453924 -19.660426 -19.660426 8.0789691e-10 7.5756279e-08 -5.9986241e-08 -1.3346348e-08 -19.660426 0 Loop time of 26.1947 on 1 procs for 1408 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 = -19.6594588825 -19.6604264768 -19.6604264768 Force two-norm initial, final = 0.158662 2.73863e-08 Force max component initial, final = 0.15561 7.42105e-09 Final line search alpha, max atom move = 0.5 3.71052e-09 Iterations, force evaluations = 1408 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.575 | 25.575 | 25.575 | 0.0 | 97.63 Neigh | 0.098116 | 0.098116 | 0.098116 | 0.0 | 0.37 Comm | 0.14056 | 0.14056 | 0.14056 | 0.0 | 0.54 Output | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.00 Modify | 0.0018661 | 0.0018661 | 0.0018661 | 0.0 | 0.01 Other | | 0.3788 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134613 ave 134613 max 134613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134613 Ave neighs/atom = 1160.46 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 : 453924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453924 -19.671045 -19.671045 -13.034351 2.1711348 -1.8583696 -39.415818 -19.671045 0 454000 -19.672134 -19.672134 -2.0955509 -1.7977163 -3.8928105 -0.59612593 -19.672134 0 454100 -19.672161 -19.672161 -0.10325236 -0.17192978 -0.026116735 -0.11171057 -19.672161 0 454200 -19.672162 -19.672162 0.24989852 0.32292349 0.32175002 0.10502205 -19.672162 0 454300 -19.672162 -19.672162 -0.002878223 -0.0062093811 0.027481211 -0.029906499 -19.672162 0 454400 -19.672162 -19.672162 -0.0037843982 -0.0012268602 0.009169381 -0.019295716 -19.672162 0 454500 -19.672162 -19.672162 -0.0031790326 -0.012049359 0.0049315017 -0.0024192408 -19.672162 0 454600 -19.672162 -19.672162 -0.0016723868 -0.016334601 0.013105729 -0.0017882888 -19.672162 0 454686 -19.672162 -19.672162 2.429219e-07 -3.214207e-05 4.1294795e-05 -8.4239591e-06 -19.672162 0 Loop time of 14.3574 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6710446035 -19.6721618968 -19.6721618968 Force two-norm initial, final = 0.168803 6.59175e-07 Force max component initial, final = 0.165649 1.73473e-07 Final line search alpha, max atom move = 0.5 8.67365e-08 Iterations, force evaluations = 762 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.946 | 13.946 | 13.946 | 0.0 | 97.14 Neigh | 0.12131 | 0.12131 | 0.12131 | 0.0 | 0.84 Comm | 0.080533 | 0.080533 | 0.080533 | 0.0 | 0.56 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.00 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.01 Other | | 0.2082 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134635 ave 134635 max 134635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134635 Ave neighs/atom = 1160.65 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454686 -19.683081 -19.683081 -13.238055 1.5712966 -1.6673385 -39.618124 -19.683081 0 454700 -19.68403 -19.68403 8.5370354 20.913678 2.7341373 1.9632904 -19.68403 0 454800 -19.684226 -19.684226 -0.0089173285 -0.55798151 0.51820013 0.013029402 -19.684226 0 454900 -19.684227 -19.684227 0.051850105 0.026778486 0.077981452 0.050790376 -19.684227 0 455000 -19.684228 -19.684228 -0.11541801 -0.016740131 -0.16884188 -0.16067201 -19.684228 0 455100 -19.684228 -19.684228 -0.0071281147 -0.0054439785 -0.0030007195 -0.012939646 -19.684228 0 455200 -19.684228 -19.684228 -0.00018356718 -0.00034660656 0.0002980619 -0.00050215688 -19.684228 0 455300 -19.684228 -19.684228 -2.24984e-05 -0.00024186023 0.00012823489 4.6130134e-05 -19.684228 0 455392 -19.684228 -19.684228 1.6582509e-09 -2.5801476e-09 9.5210232e-09 -1.9661229e-09 -19.684228 0 Loop time of 13.4572 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6830809359 -19.6842277433 -19.6842277433 Force two-norm initial, final = 0.1695 4.66853e-09 Force max component initial, final = 0.16642 1.00588e-09 Final line search alpha, max atom move = 0.5 5.02939e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.081 | 13.081 | 13.081 | 0.0 | 97.20 Neigh | 0.10726 | 0.10726 | 0.10726 | 0.0 | 0.80 Comm | 0.074679 | 0.074679 | 0.074679 | 0.0 | 0.55 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.01 Other | | 0.1934 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134714 ave 134714 max 134714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134714 Ave neighs/atom = 1161.33 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 455392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455392 -19.694509 -19.694509 -12.335502 0.62938451 -1.180756 -36.455133 -19.694509 0 455400 -19.695203 -19.695203 -11.024571 -8.8189273 2.4979735 -26.75276 -19.695203 0 455500 -19.695489 -19.695489 0.0074123559 0.38969248 0.16300155 -0.53045696 -19.695489 0 455600 -19.695495 -19.695495 -0.078649601 -0.42643509 0.28508715 -0.094600871 -19.695495 0 455700 -19.695495 -19.695495 -0.040202929 -0.090004894 -0.047267118 0.016663225 -19.695495 0 455800 -19.695496 -19.695496 0.075646175 0.14138882 0.15124135 -0.065691641 -19.695496 0 455900 -19.695496 -19.695496 0.025703368 0.047335409 0.032552614 -0.0027779183 -19.695496 0 456000 -19.695496 -19.695496 0.0014342006 0.0069666023 0.011108752 -0.013772752 -19.695496 0 456100 -19.695496 -19.695496 1.0967155e-05 0.00012027108 -0.00012626569 3.8896075e-05 -19.695496 0 456200 -19.695496 -19.695496 0.00039719145 0.00020934959 4.1848057e-05 0.00094037671 -19.695496 0 456300 -19.695496 -19.695496 0.0015462517 0.00038063561 0.0037390964 0.00051902298 -19.695496 0 456400 -19.695496 -19.695496 0.00098427291 0.0026389243 0.00037162217 -5.7727737e-05 -19.695496 0 456500 -19.695496 -19.695496 -0.00015505559 0.00062287886 0.00073623197 -0.0018242776 -19.695496 0 456600 -19.695496 -19.695496 -0.00011404246 -0.00015898086 -0.00013943517 -4.3711348e-05 -19.695496 0 456700 -19.695496 -19.695496 9.8325485e-06 1.0588879e-06 3.9945934e-06 2.4444164e-05 -19.695496 0 456800 -19.695496 -19.695496 -5.0848484e-06 -4.9774863e-06 -4.9269916e-06 -5.3500671e-06 -19.695496 0 456900 -19.695496 -19.695496 -1.897758e-07 -3.5215902e-07 -4.0496336e-08 -1.7667204e-07 -19.695496 0 456915 -19.695496 -19.695496 2.1920468e-07 4.5747816e-07 3.966521e-09 1.9616936e-07 -19.695496 0 Loop time of 28.6025 on 1 procs for 1523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6945091194 -19.6954959079 -19.6954959079 Force two-norm initial, final = 0.155827 2.29886e-09 Force max component initial, final = 0.153061 1.91973e-09 Final line search alpha, max atom move = 1 1.91973e-09 Iterations, force evaluations = 1523 3041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.891 | 27.891 | 27.891 | 0.0 | 97.51 Neigh | 0.13903 | 0.13903 | 0.13903 | 0.0 | 0.49 Comm | 0.15422 | 0.15422 | 0.15422 | 0.0 | 0.54 Output | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.00 Modify | 0.0020361 | 0.0020361 | 0.0020361 | 0.0 | 0.01 Other | | 0.4151 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134721 ave 134721 max 134721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134721 Ave neighs/atom = 1161.39 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 : 456915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456915 -19.703798 -19.703798 -9.9114851 -0.62228806 -0.26383602 -28.848331 -19.703798 0 457000 -19.704429 -19.704429 -0.30228459 -0.31898061 -0.32662788 -0.26124528 -19.704429 0 457100 -19.704431 -19.704431 0.022930696 -0.0098354835 -0.12474137 0.20336894 -19.704431 0 457200 -19.704432 -19.704432 -0.0011639692 -0.086431601 -0.0095785374 0.092518231 -19.704432 0 457300 -19.704434 -19.704434 0.052615088 -0.024751161 0.20288665 -0.020290226 -19.704434 0 457400 -19.704434 -19.704434 0.013776614 0.014183388 0.037628317 -0.010481862 -19.704434 0 457500 -19.704434 -19.704434 1.6947697e-05 0.00044027477 -4.3260599e-05 -0.00034617108 -19.704434 0 457600 -19.704434 -19.704434 2.4855329e-05 0.00015871589 0.0002500591 -0.000334209 -19.704434 0 457700 -19.704434 -19.704434 -0.00010571909 -0.00010192066 -0.0001205821 -9.4654496e-05 -19.704434 0 457800 -19.704434 -19.704434 7.0799968e-05 0.00010282095 0.00012642555 -1.6846601e-05 -19.704434 0 457900 -19.704434 -19.704434 -1.1789806e-05 -4.2826824e-05 -6.353692e-05 7.0994327e-05 -19.704434 0 458000 -19.704434 -19.704434 -1.1992518e-07 -1.7838903e-07 2.1763643e-07 -3.9902293e-07 -19.704434 0 458029 -19.704434 -19.704434 4.1314683e-07 4.8061224e-07 5.0548424e-07 2.5334401e-07 -19.704434 0 Loop time of 20.9231 on 1 procs for 1114 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7037976038 -19.7044336396 -19.7044336396 Force two-norm initial, final = 0.123326 5.59489e-09 Force max component initial, final = 0.121072 2.12081e-09 Final line search alpha, max atom move = 1 2.12081e-09 Iterations, force evaluations = 1114 2225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.433 | 20.433 | 20.433 | 0.0 | 97.66 Neigh | 0.072266 | 0.072266 | 0.072266 | 0.0 | 0.35 Comm | 0.1119 | 0.1119 | 0.1119 | 0.0 | 0.53 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.001549 | 0.001549 | 0.001549 | 0.0 | 0.01 Other | | 0.3041 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134764 ave 134764 max 134764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134764 Ave neighs/atom = 1161.76 Neighbor list builds = 33 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458029 -19.709226 -19.709226 -5.6838094 -1.9085199 1.1456738 -16.288582 -19.709226 0 458100 -19.709467 -19.709467 0.31523548 -0.21479855 1.0377707 0.12273428 -19.709467 0 458200 -19.70947 -19.70947 -0.032329769 -0.025289973 -0.041336596 -0.030362738 -19.70947 0 458300 -19.709471 -19.709471 -0.11108811 -0.066953183 -0.1175781 -0.14873304 -19.709471 0 458400 -19.709471 -19.709471 -0.0086280745 0.014886727 0.030944057 -0.071715008 -19.709471 0 458500 -19.709471 -19.709471 0.006644359 -0.0029112525 0.024004235 -0.0011599055 -19.709471 0 458600 -19.709471 -19.709471 -0.0087268378 -0.0061272407 -0.020424485 0.00037121254 -19.709471 0 458700 -19.709471 -19.709471 0.0023517581 0.0039545742 0.0011440783 0.0019566217 -19.709471 0 458800 -19.709471 -19.709471 -0.010441473 -0.0052247831 -0.0093040746 -0.016795561 -19.709471 0 458886 -19.709471 -19.709471 -0.00058160457 -0.00035672014 -0.00037172638 -0.0010163672 -19.709471 0 Loop time of 16.3326 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7092255135 -19.7094710453 -19.7094710453 Force two-norm initial, final = 0.0705202 4.79542e-06 Force max component initial, final = 0.0683388 4.26435e-06 Final line search alpha, max atom move = 1 4.26435e-06 Iterations, force evaluations = 857 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.945 | 15.945 | 15.945 | 0.0 | 97.63 Neigh | 0.064076 | 0.064076 | 0.064076 | 0.0 | 0.39 Comm | 0.08673 | 0.08673 | 0.08673 | 0.0 | 0.53 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.01 Other | | 0.2349 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134849 ave 134849 max 134849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134849 Ave neighs/atom = 1162.49 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 : 458886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458886 -19.709629 -19.709629 -0.29708086 -3.2143821 2.7456856 -0.42254612 -19.709629 0 458900 -19.709683 -19.709683 -4.0570302 -3.5270226 -3.5373315 -5.1067364 -19.709683 0 459000 -19.709694 -19.709694 -0.025116443 0.0033215743 -0.48321691 0.40454601 -19.709694 0 459100 -19.709694 -19.709694 0.02328749 -0.016348034 0.10204124 -0.015830739 -19.709694 0 459200 -19.709694 -19.709694 0.00021387636 -0.021323083 -0.0030215413 0.024986253 -19.709694 0 459300 -19.709694 -19.709694 0.018610982 0.082834058 -0.095818377 0.068817265 -19.709694 0 459400 -19.709694 -19.709694 0.013239196 0.013574972 0.021354739 0.0047878772 -19.709694 0 459500 -19.709694 -19.709694 -0.015570536 -0.029041814 0.014429411 -0.032099204 -19.709694 0 459600 -19.709694 -19.709694 -0.0090426863 -0.031457049 -0.0093916366 0.013720627 -19.709694 0 459685 -19.709694 -19.709694 0.00014745405 0.00032024969 -0.00085717402 0.00097928649 -19.709694 0 Loop time of 14.9101 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7096287772 -19.7096942552 -19.7096942552 Force two-norm initial, final = 0.019457 6.90821e-06 Force max component initial, final = 0.0134836 4.10786e-06 Final line search alpha, max atom move = 1 4.10786e-06 Iterations, force evaluations = 799 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.586 | 14.586 | 14.586 | 0.0 | 97.83 Neigh | 0.030173 | 0.030173 | 0.030173 | 0.0 | 0.20 Comm | 0.078117 | 0.078117 | 0.078117 | 0.0 | 0.52 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.01 Other | | 0.2146 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134875 ave 134875 max 134875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134875 Ave neighs/atom = 1162.72 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 : 459685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459685 -19.705143 -19.705143 5.256294 -4.1977887 4.2900035 15.676667 -19.705143 0 459700 -19.705307 -19.705307 -0.31770765 -0.90917925 -0.13286931 0.08892563 -19.705307 0 459800 -19.705347 -19.705347 -0.15707779 -0.11677007 -0.17057595 -0.18388736 -19.705347 0 459900 -19.705349 -19.705349 -0.034834165 -0.05250798 0.075341569 -0.12733609 -19.705349 0 460000 -19.705349 -19.705349 0.012336556 -0.071580902 0.056173184 0.052417385 -19.705349 0 460100 -19.70535 -19.70535 -0.0049371388 -0.017822541 -0.013488566 0.016499691 -19.70535 0 460200 -19.70535 -19.70535 0.00011840278 0.00030482481 0.0002792124 -0.00022882887 -19.70535 0 460300 -19.70535 -19.70535 5.0171598e-06 -1.5815899e-05 -6.4269941e-06 3.7294373e-05 -19.70535 0 460400 -19.70535 -19.70535 1.8613376e-06 1.26097e-06 2.3974636e-06 1.9255793e-06 -19.70535 0 460500 -19.70535 -19.70535 3.0941925e-08 -3.1001509e-08 3.8173516e-09 1.2000993e-07 -19.70535 0 460516 -19.70535 -19.70535 -1.6396443e-07 -1.6174629e-07 -2.5389189e-07 -7.6255112e-08 -19.70535 0 Loop time of 15.5924 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7051431557 -19.7053495472 -19.7053495472 Force two-norm initial, final = 0.0718659 1.33192e-09 Force max component initial, final = 0.0657592 1.06507e-09 Final line search alpha, max atom move = 1 1.06507e-09 Iterations, force evaluations = 831 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.225 | 15.225 | 15.225 | 0.0 | 97.65 Neigh | 0.057293 | 0.057293 | 0.057293 | 0.0 | 0.37 Comm | 0.082947 | 0.082947 | 0.082947 | 0.0 | 0.53 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 0.01 Other | | 0.2255 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134836 ave 134836 max 134836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134836 Ave neighs/atom = 1162.38 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 : 460516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460516 -19.697169 -19.697169 9.5349987 -4.8649193 5.268403 28.201512 -19.697169 0 460600 -19.697675 -19.697675 0.20202886 0.045233292 0.35143165 0.20942163 -19.697675 0 460700 -19.697685 -19.697685 -0.1447664 0.31024653 -0.28196113 -0.4625846 -19.697685 0 460800 -19.697686 -19.697686 -0.047905153 -0.26636178 0.032545312 0.090101007 -19.697686 0 460900 -19.697686 -19.697686 0.03669066 0.002968867 0.10246376 0.0046393541 -19.697686 0 461000 -19.697686 -19.697686 -0.00042743405 -0.013698286 0.015273529 -0.0028575444 -19.697686 0 461100 -19.697686 -19.697686 -0.011127421 -0.031465148 -0.0034236034 0.0015064893 -19.697686 0 461200 -19.697686 -19.697686 -0.004089397 -0.003112178 -0.0087568137 -0.00039919929 -19.697686 0 461266 -19.697686 -19.697686 -3.0054504e-05 -8.9268348e-05 -4.6184759e-05 4.5289596e-05 -19.697686 0 Loop time of 14.1541 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6971691865 -19.6976860387 -19.6976860387 Force two-norm initial, final = 0.124237 1.45532e-06 Force max component initial, final = 0.118315 3.74673e-07 Final line search alpha, max atom move = 0.5 1.87336e-07 Iterations, force evaluations = 750 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.799 | 13.799 | 13.799 | 0.0 | 97.49 Neigh | 0.072507 | 0.072507 | 0.072507 | 0.0 | 0.51 Comm | 0.076399 | 0.076399 | 0.076399 | 0.0 | 0.54 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.01 Other | | 0.2046 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134813 ave 134813 max 134813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134813 Ave neighs/atom = 1162.18 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 461266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461266 -19.687533 -19.687533 11.942609 -5.13401 5.5856568 35.376181 -19.687533 0 461300 -19.688224 -19.688224 0.063805662 1.2907588 -4.8018562 3.7025144 -19.688224 0 461400 -19.688291 -19.688291 -0.42988505 0.11528122 -0.44734502 -0.95759134 -19.688291 0 461500 -19.688293 -19.688293 -0.1679411 -0.3032185 -0.068686998 -0.1319178 -19.688293 0 461600 -19.688293 -19.688293 0.033363875 -0.20577841 0.052927979 0.25294206 -19.688293 0 461700 -19.688295 -19.688295 0.016826415 0.054793069 0.0051327048 -0.0094465277 -19.688295 0 461800 -19.688295 -19.688295 0.013588453 0.011392962 0.010499167 0.01887323 -19.688295 0 461900 -19.688295 -19.688295 0.010787759 0.029035101 0.0094038489 -0.0060756737 -19.688295 0 462000 -19.688295 -19.688295 0.00029792712 0.0011402238 -0.0005018547 0.00025541229 -19.688295 0 462100 -19.688295 -19.688295 0.0027718235 0.003802381 0.0045594492 -4.6359637e-05 -19.688295 0 462200 -19.688295 -19.688295 1.0377491e-05 0.0028744164 0.0025690881 -0.005412372 -19.688295 0 462300 -19.688295 -19.688295 -0.001226595 -0.00032328514 -0.00077637957 -0.0025801204 -19.688295 0 462323 -19.688295 -19.688295 6.3064371e-07 -9.0820961e-07 2.5943417e-06 2.0579907e-07 -19.688295 0 Loop time of 20.0136 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6875332151 -19.6882947212 -19.6882947212 Force two-norm initial, final = 0.154429 7.64103e-07 Force max component initial, final = 0.148456 1.89925e-07 Final line search alpha, max atom move = 0.5 9.49625e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.543 | 19.543 | 19.543 | 0.0 | 97.65 Neigh | 0.073813 | 0.073813 | 0.073813 | 0.0 | 0.37 Comm | 0.10622 | 0.10622 | 0.10622 | 0.0 | 0.53 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0015163 | 0.0015163 | 0.0015163 | 0.0 | 0.01 Other | | 0.2891 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134752 ave 134752 max 134752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134752 Ave neighs/atom = 1161.66 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 462323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462323 -19.68115 -19.68115 8.5950518 1.7833024 -1.0816722 25.083525 -19.68115 0 462400 -19.68153 -19.68153 -0.12949544 0.12597895 0.15188027 -0.66634554 -19.68153 0 462500 -19.681534 -19.681534 -0.04851802 -0.044405347 -0.23867395 0.13752524 -19.681534 0 462600 -19.681535 -19.681535 -0.084601794 0.059969651 -0.1507153 -0.16305973 -19.681535 0 462700 -19.681536 -19.681536 -0.073210283 -0.015133229 -0.1001487 -0.10434892 -19.681536 0 462800 -19.681537 -19.681537 0.037108642 0.012930795 0.037561366 0.060833765 -19.681537 0 462900 -19.681537 -19.681537 -0.0010401335 -0.011893031 0.0059913704 0.0027812597 -19.681537 0 463000 -19.681537 -19.681537 0.00029388538 -0.0029494672 0.0063689333 -0.00253781 -19.681537 0 463100 -19.681537 -19.681537 0.011322796 0.006268977 0.015044702 0.012654708 -19.681537 0 463200 -19.681537 -19.681537 0.00029703203 0.0008713402 0.002793295 -0.0027735391 -19.681537 0 463300 -19.681537 -19.681537 0.0012547991 0.00011239574 0.00063498158 0.0030170201 -19.681537 0 463400 -19.681537 -19.681537 -0.00023750919 -0.00030303187 -4.8813622e-05 -0.00036068208 -19.681537 0 463474 -19.681537 -19.681537 -1.1650165e-07 4.492633e-06 -1.0608737e-05 5.7665988e-06 -19.681537 0 Loop time of 21.715 on 1 procs for 1151 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6811504631 -19.6815366227 -19.6815366227 Force two-norm initial, final = 0.107502 1.41858e-07 Force max component initial, final = 0.105299 4.45481e-08 Final line search alpha, max atom move = 0.5 2.22741e-08 Iterations, force evaluations = 1151 2293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.228 | 21.228 | 21.228 | 0.0 | 97.76 Neigh | 0.057441 | 0.057441 | 0.057441 | 0.0 | 0.26 Comm | 0.11428 | 0.11428 | 0.11428 | 0.0 | 0.53 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.0015788 | 0.0015788 | 0.0015788 | 0.0 | 0.01 Other | | 0.3132 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134716 ave 134716 max 134716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134716 Ave neighs/atom = 1161.34 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 : 463474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463474 -19.670505 -19.670505 13.198612 -4.4804908 4.512607 39.56372 -19.670505 0 463500 -19.67131 -19.67131 -1.6596131 3.6197865 -1.9373671 -6.6612587 -19.67131 0 463600 -19.671416 -19.671416 0.25003269 0.32127444 0.24065663 0.188167 -19.671416 0 463700 -19.671417 -19.671417 0.01388244 0.020439338 0.011237884 0.0099700996 -19.671417 0 463800 -19.671417 -19.671417 0.014464083 0.020529628 0.01842218 0.0044404421 -19.671417 0 463900 -19.671417 -19.671417 -0.0015805227 -0.0024360516 -0.00050346664 -0.00180205 -19.671417 0 464000 -19.671417 -19.671417 0.00012010369 -9.9290493e-05 0.00053339909 -7.3797511e-05 -19.671417 0 464074 -19.671417 -19.671417 0.00020816357 0.00022674495 0.00045448165 -5.6735888e-05 -19.671417 0 Loop time of 11.3475 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.670505483 -19.6714174238 -19.6714174238 Force two-norm initial, final = 0.171082 2.15039e-06 Force max component initial, final = 0.166129 1.90901e-06 Final line search alpha, max atom move = 1 1.90901e-06 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.013 | 11.013 | 11.013 | 0.0 | 97.05 Neigh | 0.10682 | 0.10682 | 0.10682 | 0.0 | 0.94 Comm | 0.063577 | 0.063577 | 0.063577 | 0.0 | 0.56 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.01 Other | | 0.163 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134661 ave 134661 max 134661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134661 Ave neighs/atom = 1160.87 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 : 464074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464074 -19.661312 -19.661312 12.224388 -4.2339763 4.0263539 36.880786 -19.661312 0 464100 -19.662007 -19.662007 -0.90449679 0.10596527 -4.2814322 1.4619765 -19.662007 0 464200 -19.662097 -19.662097 0.0030758175 -0.31149254 0.18674327 0.13397672 -19.662097 0 464300 -19.662101 -19.662101 0.016902526 -0.029187571 0.038531774 0.041363374 -19.662101 0 464400 -19.662101 -19.662101 0.011265323 0.033136095 0.006068667 -0.0054087925 -19.662101 0 464500 -19.662101 -19.662101 0.0075996871 0.0098366012 0.0083261522 0.004636308 -19.662101 0 464600 -19.662101 -19.662101 0.010318 0.016612616 0.015686195 -0.0013448117 -19.662101 0 464700 -19.662101 -19.662101 0.0019235198 0.0031715161 0.0048383116 -0.0022392682 -19.662101 0 464789 -19.662101 -19.662101 1.258075e-05 1.2826245e-05 1.2626321e-05 1.2289683e-05 -19.662101 0 Loop time of 13.717 on 1 procs for 715 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 = -19.6613120506 -19.6621010843 -19.6621010843 Force two-norm initial, final = 0.159445 1.97427e-07 Force max component initial, final = 0.154925 5.39041e-08 Final line search alpha, max atom move = 0.5 2.69521e-08 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.335 | 13.335 | 13.335 | 0.0 | 97.22 Neigh | 0.10712 | 0.10712 | 0.10712 | 0.0 | 0.78 Comm | 0.073531 | 0.073531 | 0.073531 | 0.0 | 0.54 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.000983 | 0.000983 | 0.000983 | 0.0 | 0.01 Other | | 0.1998 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134645 ave 134645 max 134645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134645 Ave neighs/atom = 1160.73 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 : 464789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464789 -19.653419 -19.653419 10.64361 -3.7802702 3.4116039 32.299495 -19.653419 0 464800 -19.653886 -19.653886 -15.279141 -19.289529 -18.95703 -7.5908647 -19.653886 0 464900 -19.654023 -19.654023 0.026907168 0.019390228 0.013274322 0.048056954 -19.654023 0 465000 -19.654024 -19.654024 0.067091453 0.093774031 0.083201323 0.024299005 -19.654024 0 465100 -19.654024 -19.654024 -0.10402362 -0.098001815 -0.069040553 -0.14502849 -19.654024 0 465200 -19.654025 -19.654025 0.0060150502 0.0074313899 0.015109971 -0.0044962104 -19.654025 0 465300 -19.654025 -19.654025 -0.0028825587 -0.0012288915 -0.0038421626 -0.003576622 -19.654025 0 465400 -19.654025 -19.654025 0.00026623508 0.00034898555 0.00010492893 0.00034479076 -19.654025 0 465495 -19.654025 -19.654025 -7.0203453e-10 -2.4570796e-09 -9.54093e-09 9.891906e-09 -19.654025 0 Loop time of 13.026 on 1 procs for 706 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 = -19.6534186454 -19.6540247566 -19.6540247566 Force two-norm initial, final = 0.139635 4.70467e-09 Force max component initial, final = 0.135731 1.21396e-09 Final line search alpha, max atom move = 0.5 6.06978e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.657 | 12.657 | 12.657 | 0.0 | 97.17 Neigh | 0.092052 | 0.092052 | 0.092052 | 0.0 | 0.71 Comm | 0.088792 | 0.088792 | 0.088792 | 0.0 | 0.68 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.01 Other | | 0.187 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134581 ave 134581 max 134581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134581 Ave neighs/atom = 1160.18 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465495 -19.646984 -19.646984 8.6754546 -3.2109067 2.7042008 26.53307 -19.646984 0 465500 -19.647186 -19.647186 -35.329636 -44.464446 -44.011785 -17.512678 -19.647186 0 465600 -19.647398 -19.647398 0.012216265 0.065838614 -0.00028650362 -0.028903316 -19.647398 0 465700 -19.6474 -19.6474 0.018515406 0.092906375 0.035303064 -0.07266322 -19.6474 0 465800 -19.6474 -19.6474 0.074666521 0.050649153 0.079208462 0.094141946 -19.6474 0 465900 -19.6474 -19.6474 0.0013166936 0.018638858 -0.0029915787 -0.011697198 -19.6474 0 466000 -19.6474 -19.6474 0.0013845792 -0.0017411221 -0.0053553139 0.011250174 -19.6474 0 466100 -19.6474 -19.6474 4.5044552e-05 0.00012565648 -0.00046637436 0.00047585154 -19.6474 0 466200 -19.6474 -19.6474 1.3963478e-07 -1.8640345e-06 -6.1939588e-07 2.9023347e-06 -19.6474 0 466201 -19.6474 -19.6474 1.3963478e-07 -1.8640345e-06 -6.1939588e-07 2.9023347e-06 -19.6474 0 Loop time of 12.7584 on 1 procs for 706 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 = -19.6469839889 -19.6473999438 -19.6473999438 Force two-norm initial, final = 0.114746 2.26584e-07 Force max component initial, final = 0.111537 4.83452e-08 Final line search alpha, max atom move = 0.5 2.41726e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.436 | 12.436 | 12.436 | 0.0 | 97.47 Neigh | 0.067022 | 0.067022 | 0.067022 | 0.0 | 0.53 Comm | 0.070201 | 0.070201 | 0.070201 | 0.0 | 0.55 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.00094056 | 0.00094056 | 0.00094056 | 0.0 | 0.01 Other | | 0.1842 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134548 ave 134548 max 134548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134548 Ave neighs/atom = 1159.9 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 : 466201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466201 -19.642061 -19.642061 6.647629 -2.5046631 2.0367181 20.410832 -19.642061 0 466300 -19.642312 -19.642312 0.041126732 0.044208134 0.096847518 -0.017675455 -19.642312 0 466400 -19.642313 -19.642313 0.018457651 0.038708183 0.027631628 -0.010966858 -19.642313 0 466500 -19.642313 -19.642313 8.5419951e-05 -0.018713488 0.0081128049 0.010856943 -19.642313 0 466600 -19.642313 -19.642313 0.0033470428 0.0046013742 0.0018457143 0.0035940399 -19.642313 0 466700 -19.642313 -19.642313 0.0019948672 0.0089953439 -0.0015228425 -0.0014878998 -19.642313 0 466800 -19.642313 -19.642313 -0.00018350098 0.00035180282 -0.00045994286 -0.00044236289 -19.642313 0 466900 -19.642313 -19.642313 -0.00012078143 -2.2530527e-05 -0.00018862185 -0.00015119191 -19.642313 0 466913 -19.642313 -19.642313 7.8810713e-07 9.0602573e-07 7.7432228e-07 6.8397338e-07 -19.642313 0 Loop time of 12.9179 on 1 procs for 712 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 = -19.6420614317 -19.6423127622 -19.6423127622 Force two-norm initial, final = 0.0882896 6.52211e-08 Force max component initial, final = 0.0858254 1.63131e-08 Final line search alpha, max atom move = 0.5 8.15656e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.601 | 12.601 | 12.601 | 0.0 | 97.54 Neigh | 0.05743 | 0.05743 | 0.05743 | 0.0 | 0.44 Comm | 0.07094 | 0.07094 | 0.07094 | 0.0 | 0.55 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.01 Other | | 0.1876 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134450 ave 134450 max 134450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134450 Ave neighs/atom = 1159.05 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 : 466913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466913 -19.638659 -19.638659 4.5812349 -1.7454006 1.3811604 14.107945 -19.638659 0 467000 -19.638781 -19.638781 -0.12703708 -0.20191978 0.082898236 -0.2620897 -19.638781 0 467100 -19.638784 -19.638784 0.039677914 -0.14793977 0.17734198 0.089631526 -19.638784 0 467200 -19.638784 -19.638784 -0.10266329 -0.043438034 -0.065932922 -0.19861891 -19.638784 0 467300 -19.638784 -19.638784 0.01050915 0.011310167 -0.0011387693 0.021356051 -19.638784 0 467400 -19.638784 -19.638784 -0.0019051883 -0.0028936116 -0.0010522016 -0.0017697516 -19.638784 0 467500 -19.638784 -19.638784 0.00079309884 0.00090729895 0.0002676476 0.00120435 -19.638784 0 467600 -19.638784 -19.638784 -6.1841708e-05 -0.00011027314 6.707885e-05 -0.00014233084 -19.638784 0 467656 -19.638784 -19.638784 -4.5036365e-06 -3.0151753e-05 -3.6247768e-05 5.2888611e-05 -19.638784 0 Loop time of 13.8887 on 1 procs for 743 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6386590492 -19.6387844682 -19.6387844682 Force two-norm initial, final = 0.061057 3.42449e-07 Force max component initial, final = 0.0593357 2.2244e-07 Final line search alpha, max atom move = 1 2.2244e-07 Iterations, force evaluations = 743 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.573 | 13.573 | 13.573 | 0.0 | 97.73 Neigh | 0.034961 | 0.034961 | 0.034961 | 0.0 | 0.25 Comm | 0.074694 | 0.074694 | 0.074694 | 0.0 | 0.54 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.01 Other | | 0.2048 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14248 ave 14248 max 14248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134393 ave 134393 max 134393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134393 Ave neighs/atom = 1158.56 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467656 -19.636768 -19.636768 2.5587748 -0.96708429 0.78380227 7.8596066 -19.636768 0 467700 -19.63681 -19.63681 -0.0099414684 0.010820629 -0.042837816 0.0021927822 -19.63681 0 467800 -19.636811 -19.636811 -0.018683498 0.035575831 -0.055909018 -0.035717306 -19.636811 0 467900 -19.636812 -19.636812 0.025800165 0.0018035056 0.064359164 0.011237826 -19.636812 0 468000 -19.636812 -19.636812 -0.0068307108 -0.037884639 -0.0041301542 0.02152266 -19.636812 0 468100 -19.636812 -19.636812 -0.055406038 -0.062517762 -0.037762044 -0.065938307 -19.636812 0 468200 -19.636812 -19.636812 -0.0037309445 -0.0023796413 -0.013628316 0.0048151236 -19.636812 0 468300 -19.636812 -19.636812 0.0041771205 -0.0033943541 0.0051447468 0.010780969 -19.636812 0 468400 -19.636812 -19.636812 0.0031664448 0.0071232685 0.0042905445 -0.0019144786 -19.636812 0 468500 -19.636812 -19.636812 7.684364e-05 7.4652604e-05 5.1887979e-05 0.00010399034 -19.636812 0 468528 -19.636812 -19.636812 -2.018625e-05 6.3877028e-05 -2.7802803e-05 -9.6632976e-05 -19.636812 0 Loop time of 15.4423 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6367675481 -19.636811838 -19.636811838 Force two-norm initial, final = 0.0340867 5.3758e-07 Force max component initial, final = 0.0330614 4.06486e-07 Final line search alpha, max atom move = 1 4.06486e-07 Iterations, force evaluations = 872 1741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.111 | 15.111 | 15.111 | 0.0 | 97.85 Neigh | 0.02145 | 0.02145 | 0.02145 | 0.0 | 0.14 Comm | 0.083289 | 0.083289 | 0.083289 | 0.0 | 0.54 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.0012105 | 0.0012105 | 0.0012105 | 0.0 | 0.01 Other | | 0.2254 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134326 ave 134326 max 134326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134326 Ave neighs/atom = 1157.98 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 : 468528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468528 -19.63638 -19.63638 0.58754709 -0.14907711 0.17765397 1.7340644 -19.63638 0 468600 -19.636388 -19.636388 0.0070252994 -0.045095804 0.033192162 0.032979541 -19.636388 0 468700 -19.636388 -19.636388 -0.080942444 -0.11282379 -0.074526428 -0.055477116 -19.636388 0 468800 -19.636388 -19.636388 -0.013579352 -0.044764336 0.016582841 -0.012556562 -19.636388 0 468900 -19.636388 -19.636388 -0.012563304 -0.0038725104 -0.018640553 -0.015176847 -19.636388 0 469000 -19.636388 -19.636388 -0.015404027 -0.026206689 -0.041333932 0.021328541 -19.636388 0 469100 -19.636389 -19.636389 -0.011891392 0.0037310189 -0.034466499 -0.0049386957 -19.636389 0 469200 -19.636389 -19.636389 -0.012900428 -0.008376158 -0.018936145 -0.011388982 -19.636389 0 469300 -19.636389 -19.636389 -0.0023282137 -0.0056627904 0.0095573579 -0.010879208 -19.636389 0 469400 -19.636389 -19.636389 0.0027444338 0.0047339253 0.0014953468 0.0020040295 -19.636389 0 469471 -19.636389 -19.636389 -0.00011815884 0.00035091761 -0.0010203282 0.00031493409 -19.636389 0 Loop time of 22.9435 on 1 procs for 943 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6363796207 -19.6363885599 -19.6363885599 Force two-norm initial, final = 0.00789585 5.45099e-06 Force max component initial, final = 0.00729499 4.29247e-06 Final line search alpha, max atom move = 1 4.29247e-06 Iterations, force evaluations = 943 1885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.516 | 22.516 | 22.516 | 0.0 | 98.14 Neigh | 0.008671 | 0.008671 | 0.008671 | 0.0 | 0.04 Comm | 0.10837 | 0.10837 | 0.10837 | 0.0 | 0.47 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0087559 | 0.0087559 | 0.0087559 | 0.0 | 0.04 Other | | 0.3017 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134437 ave 134437 max 134437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134437 Ave neighs/atom = 1158.94 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 : 469471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469471 -19.637493 -19.637493 -1.3938806 0.54626451 -0.42204214 -4.3058641 -19.637493 0 469500 -19.637511 -19.637511 -0.016247779 -0.018671402 -0.042798895 0.01272696 -19.637511 0 469600 -19.637512 -19.637512 0.0011808211 0.012033267 -0.01121757 0.002726766 -19.637512 0 469700 -19.637512 -19.637512 -0.00051319408 -8.62012e-05 -0.0016526804 0.00019929935 -19.637512 0 469800 -19.637512 -19.637512 -0.0001734547 0.00056589431 0.0009996563 -0.0020859147 -19.637512 0 Loop time of 10.7145 on 1 procs for 329 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6374934214 -19.6375122066 -19.6375122066 Force two-norm initial, final = 0.0187916 1.00301e-05 Force max component initial, final = 0.0181146 8.77537e-06 Final line search alpha, max atom move = 1 8.77537e-06 Iterations, force evaluations = 329 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.442 | 10.442 | 10.442 | 0.0 | 97.46 Neigh | 0.045442 | 0.045442 | 0.045442 | 0.0 | 0.42 Comm | 0.066186 | 0.066186 | 0.066186 | 0.0 | 0.62 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.00 Modify | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.00 Other | | 0.16 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134448 ave 134448 max 134448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134448 Ave neighs/atom = 1159.03 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 : 469800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469800 -19.640116 -19.640116 -3.2644356 1.2995139 -0.96106222 -10.131759 -19.640116 0 469900 -19.640188 -19.640188 -0.025676603 -0.092122186 -0.054692494 0.069784871 -19.640188 0 470000 -19.640188 -19.640188 -0.0024999053 -0.016358045 -0.025738244 0.034596574 -19.640188 0 470100 -19.640188 -19.640188 0.074097388 -0.00047226945 0.039954716 0.18280972 -19.640188 0 470200 -19.640188 -19.640188 -0.00052517287 0.00027073114 0.0007404843 -0.002586734 -19.640188 0 470300 -19.640188 -19.640188 -0.00029116133 -0.00075506292 -0.00049399842 0.00037557735 -19.640188 0 470400 -19.640188 -19.640188 -0.00020691034 -0.00037534831 -9.5697184e-05 -0.00014968554 -19.640188 0 470500 -19.640188 -19.640188 -7.5893469e-06 -7.12076e-06 -1.6009159e-06 -1.4046365e-05 -19.640188 0 470506 -19.640188 -19.640188 -1.346506e-06 -1.6507817e-06 -4.2080343e-08 -2.3466559e-06 -19.640188 0 Loop time of 21.3067 on 1 procs for 706 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6401160909 -19.64018847 -19.64018847 Force two-norm initial, final = 0.043886 3.46985e-07 Force max component initial, final = 0.0426217 9.49355e-08 Final line search alpha, max atom move = 0.5 4.74677e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.747 | 20.747 | 20.747 | 0.0 | 97.37 Neigh | 0.065019 | 0.065019 | 0.065019 | 0.0 | 0.31 Comm | 0.10673 | 0.10673 | 0.10673 | 0.0 | 0.50 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.01 Other | | 0.387 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134432 ave 134432 max 134432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134432 Ave neighs/atom = 1158.9 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 : 470506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470506 -19.644256 -19.644256 -5.1293138 1.9203835 -1.5500694 -15.758256 -19.644256 0 470600 -19.644422 -19.644422 -0.047340036 -0.22499802 -0.26090928 0.34388719 -19.644422 0 470700 -19.644423 -19.644423 0.12301783 0.0097932413 0.11547788 0.24378238 -19.644423 0 470800 -19.644424 -19.644424 0.058645091 0.10348981 0.058253169 0.0141923 -19.644424 0 470900 -19.644424 -19.644424 0.026623375 0.045697314 -0.0068322866 0.041005099 -19.644424 0 471000 -19.644424 -19.644424 0.0080758522 0.019871427 0.017246869 -0.012890739 -19.644424 0 471100 -19.644424 -19.644424 -0.012089904 -0.0098346223 -0.0067037335 -0.019731357 -19.644424 0 471200 -19.644424 -19.644424 -0.0013831312 0.0032732437 -0.010800544 0.0033779068 -19.644424 0 471300 -19.644424 -19.644424 0.0015018676 0.0030312833 -0.00088811216 0.0023624317 -19.644424 0 471400 -19.644424 -19.644424 -0.00060909971 -0.00015561627 -0.0019889651 0.00031728221 -19.644424 0 471500 -19.644424 -19.644424 -0.00061387313 -0.0011108564 0.00020458624 -0.00093534925 -19.644424 0 471600 -19.644424 -19.644424 -4.4353411e-05 -8.1249202e-05 2.6877694e-06 -5.44988e-05 -19.644424 0 471666 -19.644424 -19.644424 -2.3652918e-05 -4.4813605e-06 -2.1944559e-05 -4.4532835e-05 -19.644424 0 Loop time of 34.1717 on 1 procs for 1160 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6442560294 -19.644423833 -19.644423833 Force two-norm initial, final = 0.0681592 2.09952e-07 Force max component initial, final = 0.0662831 1.87317e-07 Final line search alpha, max atom move = 1 1.87317e-07 Iterations, force evaluations = 1160 2317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.322 | 33.322 | 33.322 | 0.0 | 97.51 Neigh | 0.12553 | 0.12553 | 0.12553 | 0.0 | 0.37 Comm | 0.22195 | 0.22195 | 0.22195 | 0.0 | 0.65 Output | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.00 Modify | 0.014125 | 0.014125 | 0.014125 | 0.0 | 0.04 Other | | 0.4873 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134466 ave 134466 max 134466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134466 Ave neighs/atom = 1159.19 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 : 471666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471666 -19.649913 -19.649913 -6.8594977 2.530286 -2.0683952 -21.040384 -19.649913 0 471700 -19.650191 -19.650191 0.55578262 0.76562029 1.7597933 -0.85806574 -19.650191 0 471800 -19.650208 -19.650208 -0.12221967 -0.42336725 -0.050124439 0.10683269 -19.650208 0 471900 -19.65021 -19.65021 -0.28755816 -0.33447244 -0.2718583 -0.25634374 -19.65021 0 472000 -19.650211 -19.650211 -0.051874413 -0.18531702 -0.085035904 0.11472969 -19.650211 0 472100 -19.650213 -19.650213 -0.024796233 -0.086087829 0.033098766 -0.021399636 -19.650213 0 472200 -19.650213 -19.650213 -0.012874182 -0.0037319319 -0.023238842 -0.011651772 -19.650213 0 472300 -19.650213 -19.650213 -0.0070931846 -0.015715437 0.0032937585 -0.0088578754 -19.650213 0 472400 -19.650213 -19.650213 0.0010610702 0.0018952707 -0.002976248 0.004264188 -19.650213 0 472500 -19.650213 -19.650213 4.2928672e-05 -7.1953126e-05 2.2786151e-05 0.00017795299 -19.650213 0 472600 -19.650213 -19.650213 4.0738949e-05 -9.344923e-05 6.0923902e-05 0.00015474218 -19.650213 0 472700 -19.650213 -19.650213 9.4901277e-08 -1.468755e-07 1.5053054e-07 2.8104879e-07 -19.650213 0 472800 -19.650213 -19.650213 -4.1724226e-08 -3.6365103e-08 -5.1906949e-08 -3.6900626e-08 -19.650213 0 472890 -19.650213 -19.650213 -2.5961696e-09 -2.233484e-08 -3.6095799e-09 1.8155911e-08 -19.650213 0 Loop time of 32.9566 on 1 procs for 1224 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6499133063 -19.6502132602 -19.6502132602 Force two-norm initial, final = 0.0909618 1.26616e-10 Force max component initial, final = 0.0884843 9.39011e-11 Final line search alpha, max atom move = 1 9.39011e-11 Iterations, force evaluations = 1224 2445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.31 | 32.31 | 32.31 | 0.0 | 98.04 Neigh | 0.075351 | 0.075351 | 0.075351 | 0.0 | 0.23 Comm | 0.14221 | 0.14221 | 0.14221 | 0.0 | 0.43 Output | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.00 Modify | 0.0018692 | 0.0018692 | 0.0018692 | 0.0 | 0.01 Other | | 0.427 | | | 1.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134476 ave 134476 max 134476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134476 Ave neighs/atom = 1159.28 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 : 472890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472890 -19.657051 -19.657051 -8.4983234 3.0367975 -2.6317548 -25.900013 -19.657051 0 472900 -19.657423 -19.657423 -2.7015114 -4.4338066 -2.1855676 -1.48516 -19.657423 0 473000 -19.657501 -19.657501 0.21154666 -0.080601864 0.54033239 0.17490945 -19.657501 0 473100 -19.657509 -19.657509 -0.063734744 -0.11343969 -0.045153931 -0.032610612 -19.657509 0 473200 -19.65751 -19.65751 -0.078868466 0.061392973 -0.035443723 -0.26255465 -19.65751 0 473300 -19.657511 -19.657511 -0.0046834977 -0.0011873527 -0.02388747 0.011024329 -19.657511 0 473400 -19.657511 -19.657511 -0.0052585807 -0.0077405335 0.0041598265 -0.012195035 -19.657511 0 473500 -19.657511 -19.657511 -0.00012956918 -0.00013555938 -0.00016125446 -9.1893715e-05 -19.657511 0 473595 -19.657511 -19.657511 -1.8447307e-05 -9.4146775e-05 -5.3763336e-06 4.4181189e-05 -19.657511 0 Loop time of 19.2529 on 1 procs for 705 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6570510466 -19.6575107402 -19.6575107402 Force two-norm initial, final = 0.111946 5.27642e-07 Force max component initial, final = 0.108894 3.95687e-07 Final line search alpha, max atom move = 0.5 1.97843e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.737 | 18.737 | 18.737 | 0.0 | 97.32 Neigh | 0.071749 | 0.071749 | 0.071749 | 0.0 | 0.37 Comm | 0.087301 | 0.087301 | 0.087301 | 0.0 | 0.45 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.01 Other | | 0.3559 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134521 ave 134521 max 134521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134521 Ave neighs/atom = 1159.66 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 : 473595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473595 -19.665556 -19.665556 -9.9443392 3.4360862 -3.177854 -30.09125 -19.665556 0 473600 -19.665965 -19.665965 2.6899959 10.701329 8.9363651 -11.567706 -19.665965 0 473700 -19.66618 -19.66618 -0.42103985 -0.42267662 -0.16659679 -0.67384614 -19.66618 0 473800 -19.666184 -19.666184 -0.06803702 -0.14105582 -0.12277668 0.059721437 -19.666184 0 473900 -19.666184 -19.666184 -0.029977354 0.057087266 -0.044543866 -0.10247546 -19.666184 0 474000 -19.666184 -19.666184 0.035119775 0.044835623 0.024447769 0.036075934 -19.666184 0 474100 -19.666185 -19.666185 -0.0073791081 0.052294911 -0.049967514 -0.024464722 -19.666185 0 474200 -19.666185 -19.666185 -0.032616109 -0.010439764 -0.06469417 -0.022714394 -19.666185 0 474300 -19.666185 -19.666185 0.00014292551 0.00092569572 -0.0010438109 0.00054689174 -19.666185 0 474400 -19.666185 -19.666185 0.0057801757 -9.9788616e-05 0.020573595 -0.0031332793 -19.666185 0 474500 -19.666185 -19.666185 -0.0024731564 -0.002928339 -0.0015056679 -0.0029854623 -19.666185 0 474600 -19.666185 -19.666185 7.995007e-05 4.6583314e-05 -4.378524e-05 0.00023705213 -19.666185 0 474699 -19.666185 -19.666185 1.1783188e-06 1.7971623e-06 6.5299065e-07 1.0848034e-06 -19.666185 0 Loop time of 31.2045 on 1 procs for 1104 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6655561356 -19.6661845659 -19.6661845659 Force two-norm initial, final = 0.130042 1.4008e-08 Force max component initial, final = 0.126476 7.55037e-09 Final line search alpha, max atom move = 0.5 3.77519e-09 Iterations, force evaluations = 1104 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.406 | 30.406 | 30.406 | 0.0 | 97.44 Neigh | 0.10284 | 0.10284 | 0.10284 | 0.0 | 0.33 Comm | 0.21502 | 0.21502 | 0.21502 | 0.0 | 0.69 Output | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.00 Modify | 0.001708 | 0.001708 | 0.001708 | 0.0 | 0.01 Other | | 0.4788 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134557 ave 134557 max 134557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134557 Ave neighs/atom = 1159.97 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 : 474699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474699 -19.675167 -19.675167 -10.979888 3.6501656 -3.5958944 -32.993936 -19.675167 0 474700 -19.675199 -19.675199 4.4515981 8.3880484 5.5983508 -0.63160485 -19.675199 0 474800 -19.675922 -19.675922 0.45902523 0.48047022 0.77863929 0.11796617 -19.675922 0 474900 -19.675936 -19.675936 -0.054316165 0.074461094 0.010598125 -0.24800771 -19.675936 0 475000 -19.675936 -19.675936 -0.017283728 -0.097002173 0.026153201 0.018997787 -19.675936 0 475100 -19.675937 -19.675937 -0.067917415 -0.06124024 -0.0074115587 -0.13510045 -19.675937 0 475200 -19.675937 -19.675937 -0.00058921106 -0.001567209 -0.00039550874 0.00019508456 -19.675937 0 475300 -19.675937 -19.675937 -0.0037606081 -0.002019097 -0.0085465554 -0.00071617194 -19.675937 0 475400 -19.675937 -19.675937 -8.1343786e-05 -9.6072356e-06 -0.00023788499 3.4608681e-06 -19.675937 0 475500 -19.675937 -19.675937 0.00012762653 0.00017780199 0.00010183807 0.00010323952 -19.675937 0 475600 -19.675937 -19.675937 -3.3145832e-07 -4.2347833e-06 9.9225927e-07 2.2481491e-06 -19.675937 0 475649 -19.675937 -19.675937 -7.2581023e-09 -9.8936455e-09 -1.9225181e-08 7.3445191e-09 -19.675937 0 Loop time of 26.2386 on 1 procs for 950 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6751666045 -19.6759366267 -19.6759366267 Force two-norm initial, final = 0.142571 1.12743e-10 Force max component initial, final = 0.138627 8.07495e-11 Final line search alpha, max atom move = 0.5 4.03748e-11 Iterations, force evaluations = 950 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.465 | 25.465 | 25.465 | 0.0 | 97.05 Neigh | 0.2738 | 0.2738 | 0.2738 | 0.0 | 1.04 Comm | 0.13921 | 0.13921 | 0.13921 | 0.0 | 0.53 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.025501 | 0.025501 | 0.025501 | 0.0 | 0.10 Other | | 0.3346 | | | 1.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134570 ave 134570 max 134570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134570 Ave neighs/atom = 1160.09 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475649 -19.685357 -19.685357 -11.377434 3.7418331 -3.8855157 -33.98862 -19.685357 0 475700 -19.686153 -19.686153 0.33473862 0.36519495 0.065966756 0.57305415 -19.686153 0 475800 -19.686183 -19.686183 0.42646504 0.50852735 0.4407356 0.33013218 -19.686183 0 475900 -19.686185 -19.686185 -0.092775672 -0.27810616 -0.12230395 0.12208309 -19.686185 0 476000 -19.686187 -19.686187 0.043526799 0.079174093 0.039473374 0.011932929 -19.686187 0 476100 -19.686188 -19.686188 -0.02311406 -0.11328315 0.12813969 -0.084198718 -19.686188 0 476200 -19.686188 -19.686188 -0.003763602 0.012067136 -0.018883212 -0.0044747298 -19.686188 0 476300 -19.686188 -19.686188 -0.024672825 -0.027192252 -0.039744209 -0.0070820152 -19.686188 0 476400 -19.686188 -19.686188 0.0001256839 0.0044930304 -0.0050377436 0.00092176496 -19.686188 0 476500 -19.686188 -19.686188 -1.4948605e-07 -8.8222095e-07 6.3972772e-05 -6.3539009e-05 -19.686188 0 476600 -19.686188 -19.686188 -2.8589914e-06 -1.8003468e-06 -2.0627925e-06 -4.7138349e-06 -19.686188 0 476659 -19.686188 -19.686188 -2.0149001e-07 -6.4312942e-08 -4.1933967e-07 -1.2081742e-07 -19.686188 0 Loop time of 29.9228 on 1 procs for 1010 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6853572728 -19.6861881634 -19.6861881634 Force two-norm initial, final = 0.146933 1.97897e-09 Force max component initial, final = 0.142751 1.76064e-09 Final line search alpha, max atom move = 1 1.76064e-09 Iterations, force evaluations = 1010 2019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.106 | 29.106 | 29.106 | 0.0 | 97.27 Neigh | 0.22803 | 0.22803 | 0.22803 | 0.0 | 0.76 Comm | 0.1596 | 0.1596 | 0.1596 | 0.0 | 0.53 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.00 Modify | 0.0015655 | 0.0015655 | 0.0015655 | 0.0 | 0.01 Other | | 0.4267 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134642 ave 134642 max 134642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134642 Ave neighs/atom = 1160.71 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 : 476659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476659 -19.695212 -19.695212 -10.734974 3.6843077 -3.9435181 -31.945712 -19.695212 0 476700 -19.695897 -19.695897 -0.5993018 -0.023461141 0.068577236 -1.8430215 -19.695897 0 476800 -19.695957 -19.695957 -0.027773496 0.11411939 -0.17428592 -0.023153957 -19.695957 0 476900 -19.695958 -19.695958 0.19459787 0.24403823 0.093347116 0.24640825 -19.695958 0 477000 -19.695959 -19.695959 -0.074532772 -0.16622984 -0.066024737 0.0086562588 -19.695959 0 477100 -19.69596 -19.69596 0.035613329 0.045679133 0.023966554 0.037194301 -19.69596 0 477200 -19.69596 -19.69596 0.064847842 0.096447748 0.046941544 0.051154234 -19.69596 0 477300 -19.69596 -19.69596 -0.0051138568 -0.013970373 -0.0099846906 0.0086134931 -19.69596 0 477400 -19.69596 -19.69596 -0.018757115 -0.015717562 -0.016955537 -0.023598245 -19.69596 0 477500 -19.69596 -19.69596 0.0056726597 0.0081100607 0.0091630689 -0.00025515039 -19.69596 0 477600 -19.69596 -19.69596 0.0021136904 -0.00091034691 -0.006128492 0.01337991 -19.69596 0 477700 -19.69596 -19.69596 -0.002111142 -0.0015935392 -0.0021818704 -0.0025580166 -19.69596 0 477800 -19.69596 -19.69596 -2.6662646e-05 -1.1075522e-05 -2.4346224e-05 -4.4566191e-05 -19.69596 0 477900 -19.69596 -19.69596 3.7677655e-07 6.0981982e-07 5.2706422e-07 -6.5544012e-09 -19.69596 0 477976 -19.69596 -19.69596 4.1826347e-07 4.4097848e-07 3.6744807e-07 4.4636387e-07 -19.69596 0 Loop time of 38.3982 on 1 procs for 1317 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6952122252 -19.6959600159 -19.6959600159 Force two-norm initial, final = 0.138329 3.05953e-09 Force max component initial, final = 0.134117 1.87409e-09 Final line search alpha, max atom move = 1 1.87409e-09 Iterations, force evaluations = 1317 2631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.166 | 37.166 | 37.166 | 0.0 | 96.79 Neigh | 0.29219 | 0.29219 | 0.29219 | 0.0 | 0.76 Comm | 0.2762 | 0.2762 | 0.2762 | 0.0 | 0.72 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.0020204 | 0.0020204 | 0.0020204 | 0.0 | 0.01 Other | | 0.6613 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134809 ave 134809 max 134809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134809 Ave neighs/atom = 1162.15 Neighbor list builds = 59 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477976 -19.703341 -19.703341 -8.680932 3.2904211 -3.6164587 -25.716758 -19.703341 0 478000 -19.703782 -19.703782 -0.28668355 -0.93689614 -0.3054194 0.38226488 -19.703782 0 478100 -19.703831 -19.703831 0.026117854 0.47860244 -0.53731417 0.13706529 -19.703831 0 478200 -19.703837 -19.703837 -0.14933883 0.40574457 -0.30016903 -0.55359202 -19.703837 0 478300 -19.703838 -19.703838 -0.21673699 -0.6095365 0.14584291 -0.18651739 -19.703838 0 478400 -19.703843 -19.703843 -0.016550704 -0.22764796 0.085735937 0.092259912 -19.703843 0 478500 -19.703843 -19.703843 -0.00033842906 -0.010113486 -0.0072571355 0.016355335 -19.703843 0 478600 -19.703843 -19.703843 0.0017882714 0.0039088269 0.0045093693 -0.0030533821 -19.703843 0 478700 -19.703843 -19.703843 0.0011048288 0.0002966858 0.0010005954 0.0020172052 -19.703843 0 478800 -19.703843 -19.703843 -0.00051338876 0.0008937872 -0.0015669386 -0.0008670149 -19.703843 0 478846 -19.703843 -19.703843 0.00013616235 0.0007233058 -0.00031750202 2.6832649e-06 -19.703843 0 Loop time of 24.6725 on 1 procs for 870 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7033409234 -19.7038431173 -19.7038431173 Force two-norm initial, final = 0.111813 3.62854e-06 Force max component initial, final = 0.107927 3.03426e-06 Final line search alpha, max atom move = 1 3.03426e-06 Iterations, force evaluations = 870 1739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.974 | 23.974 | 23.974 | 0.0 | 97.17 Neigh | 0.15295 | 0.15295 | 0.15295 | 0.0 | 0.62 Comm | 0.14333 | 0.14333 | 0.14333 | 0.0 | 0.58 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.001339 | 0.001339 | 0.001339 | 0.0 | 0.01 Other | | 0.4003 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134869 ave 134869 max 134869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134869 Ave neighs/atom = 1162.66 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 : 478846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478846 -19.708049 -19.708049 -4.8787516 2.6466022 -2.7632351 -14.519622 -19.708049 0 478900 -19.708239 -19.708239 -0.024189038 -0.017024651 0.14441378 -0.19995624 -19.708239 0 479000 -19.708247 -19.708247 -0.0083889542 0.25286411 -0.04730081 -0.23073017 -19.708247 0 479100 -19.708248 -19.708248 0.01283807 0.016930087 0.017580275 0.0040038494 -19.708248 0 479200 -19.708248 -19.708248 -4.3564612e-05 -4.3950971e-05 -4.6917641e-05 -3.9825225e-05 -19.708248 0 479300 -19.708248 -19.708248 1.3821032e-05 4.3452103e-05 8.9502042e-05 -9.1491049e-05 -19.708248 0 479400 -19.708248 -19.708248 -1.0428256e-05 -3.4973618e-06 1.2655034e-05 -4.0442439e-05 -19.708248 0 479500 -19.708248 -19.708248 -7.4337524e-06 -6.6929009e-06 -3.3269407e-06 -1.2281416e-05 -19.708248 0 479552 -19.708248 -19.708248 -8.7009617e-09 -1.8917272e-08 4.093176e-11 -7.2265453e-09 -19.708248 0 Loop time of 19.7593 on 1 procs for 706 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7080491936 -19.7082478504 -19.7082478504 Force two-norm initial, final = 0.0643685 3.92351e-09 Force max component initial, final = 0.0609184 8.2269e-10 Final line search alpha, max atom move = 0.5 4.11345e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.358 | 19.358 | 19.358 | 0.0 | 97.97 Neigh | 0.045621 | 0.045621 | 0.045621 | 0.0 | 0.23 Comm | 0.10175 | 0.10175 | 0.10175 | 0.0 | 0.51 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.0010698 | 0.0010698 | 0.0010698 | 0.0 | 0.01 Other | | 0.2526 | | | 1.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134836 ave 134836 max 134836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134836 Ave neighs/atom = 1162.38 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 479552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479552 -19.707945 -19.707945 0.34178498 1.6428477 -1.4756773 0.85818457 -19.707945 0 479600 -19.708006 -19.708006 0.10782288 0.10585675 0.14125337 0.076358522 -19.708006 0 479700 -19.70801 -19.70801 0.11302306 -0.013018413 0.15414957 0.19793804 -19.70801 0 479800 -19.708011 -19.708011 0.29046514 0.42163777 0.17409515 0.27566251 -19.708011 0 479900 -19.708011 -19.708011 0.013532892 0.015144339 0.028508349 -0.0030540131 -19.708011 0 480000 -19.708011 -19.708011 0.00301877 0.0031562546 0.0033232837 0.0025767717 -19.708011 0 480100 -19.708011 -19.708011 0.00019720457 2.7218471e-05 0.00013841668 0.00042597855 -19.708011 0 480200 -19.708011 -19.708011 -4.7386695e-05 -2.497477e-05 -0.00012249342 5.3081028e-06 -19.708011 0 480258 -19.708011 -19.708011 -2.4042146e-09 -5.5869553e-09 -1.0137658e-09 -6.1192283e-10 -19.708011 0 Loop time of 17.8706 on 1 procs for 706 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 = -19.7079448758 -19.7080108346 -19.7080108346 Force two-norm initial, final = 0.012699 1.9871e-09 Force max component initial, final = 0.00689166 3.74245e-10 Final line search alpha, max atom move = 0.5 1.87123e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.461 | 17.461 | 17.461 | 0.0 | 97.71 Neigh | 0.022117 | 0.022117 | 0.022117 | 0.0 | 0.12 Comm | 0.10826 | 0.10826 | 0.10826 | 0.0 | 0.61 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.001025 | 0.001025 | 0.001025 | 0.0 | 0.01 Other | | 0.2781 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134798 ave 134798 max 134798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134798 Ave neighs/atom = 1162.05 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 : 480258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480258 -19.702762 -19.702762 6.1542729 0.54623983 0.09387292 17.822706 -19.702762 0 480300 -19.703004 -19.703004 -0.62267999 -0.88914748 -0.068129 -0.91076349 -19.703004 0 480400 -19.703021 -19.703021 -0.0087879033 0.18372014 0.075525131 -0.28560898 -19.703021 0 480500 -19.703022 -19.703022 0.014183092 0.033475734 -0.012696841 0.021770383 -19.703022 0 480600 -19.703022 -19.703022 -0.00096923184 -0.028897886 0.030625054 -0.0046348644 -19.703022 0 480700 -19.703022 -19.703022 0.0055291727 0.0043484497 -0.0013078706 0.013546939 -19.703022 0 480800 -19.703022 -19.703022 0.0021120501 -0.0033659598 0.0027607683 0.0069413419 -19.703022 0 480900 -19.703022 -19.703022 3.4461751e-05 2.3557817e-05 -0.0018607989 0.0019406264 -19.703022 0 481000 -19.703022 -19.703022 -0.00026918302 -0.00043333072 -0.00010967227 -0.00026454607 -19.703022 0 481100 -19.703022 -19.703022 9.121988e-05 5.5103633e-05 4.2952303e-05 0.0001756037 -19.703022 0 481200 -19.703022 -19.703022 1.7269722e-06 2.1337476e-06 2.0311651e-06 1.0160039e-06 -19.703022 0 481300 -19.703022 -19.703022 5.3581661e-07 1.7319714e-06 8.8370393e-07 -1.0082255e-06 -19.703022 0 481346 -19.703022 -19.703022 4.4160196e-10 1.3672274e-08 -4.8799311e-08 3.6451843e-08 -19.703022 0 Loop time of 29.5464 on 1 procs for 1088 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7027623861 -19.7030220056 -19.7030220056 Force two-norm initial, final = 0.0765462 1.45154e-09 Force max component initial, final = 0.0747659 2.58366e-10 Final line search alpha, max atom move = 1 2.58366e-10 Iterations, force evaluations = 1088 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.948 | 28.948 | 28.948 | 0.0 | 97.97 Neigh | 0.066664 | 0.066664 | 0.066664 | 0.0 | 0.23 Comm | 0.12501 | 0.12501 | 0.12501 | 0.0 | 0.42 Output | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.00 Modify | 0.0015807 | 0.0015807 | 0.0015807 | 0.0 | 0.01 Other | | 0.4047 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134779 ave 134779 max 134779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134779 Ave neighs/atom = 1161.89 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 : 481346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481346 -19.693628 -19.693628 11.050055 -0.71394962 1.4954694 32.368647 -19.693628 0 481400 -19.694276 -19.694276 -0.05345212 -0.26869083 -0.15657061 0.26490509 -19.694276 0 481500 -19.694299 -19.694299 0.02033818 0.0026155966 0.034921369 0.023477576 -19.694299 0 481600 -19.694299 -19.694299 0.036417961 0.02025931 0.060523179 0.028471393 -19.694299 0 481700 -19.6943 -19.6943 -0.10624268 -0.10266688 -0.11488258 -0.10117859 -19.6943 0 481800 -19.6943 -19.6943 -0.010829911 -0.009299032 -0.024139151 0.00094845076 -19.6943 0 481900 -19.6943 -19.6943 -0.0028799404 -0.0020610768 -0.00073374042 -0.0058450039 -19.6943 0 482000 -19.6943 -19.6943 0.00034385697 -0.0011100652 0.001695306 0.0004463301 -19.6943 0 482100 -19.6943 -19.6943 -1.7136531e-05 -2.3379635e-05 -1.3557185e-05 -1.4472775e-05 -19.6943 0 482200 -19.6943 -19.6943 -1.3065249e-06 -1.2717651e-06 -1.0180323e-06 -1.6297774e-06 -19.6943 0 482300 -19.6943 -19.6943 1.7083908e-09 2.341216e-08 -1.4169814e-08 -4.1171735e-09 -19.6943 0 482400 -19.6943 -19.6943 2.1287406e-11 -7.9166974e-12 3.7795737e-11 3.3983178e-11 -19.6943 0 482438 -19.6943 -19.6943 1.1837442e-11 3.8489492e-11 2.7393181e-11 -3.0370346e-11 -19.6943 0 Loop time of 27.8498 on 1 procs for 1092 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6936279616 -19.6942997542 -19.6942997542 Force two-norm initial, final = 0.138537 3.9683e-13 Force max component initial, final = 0.13581 1.6156e-13 Final line search alpha, max atom move = 1 1.6156e-13 Iterations, force evaluations = 1092 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.206 | 27.206 | 27.206 | 0.0 | 97.69 Neigh | 0.063609 | 0.063609 | 0.063609 | 0.0 | 0.23 Comm | 0.15739 | 0.15739 | 0.15739 | 0.0 | 0.57 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.0016532 | 0.0016532 | 0.0016532 | 0.0 | 0.01 Other | | 0.4207 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134823 ave 134823 max 134823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134823 Ave neighs/atom = 1162.27 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 : 482438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482438 -19.68239 -19.68239 14.083 -1.8897281 2.4137834 41.724946 -19.68239 0 482500 -19.683374 -19.683374 -5.992386 -4.5909573 -2.4361425 -10.950058 -19.683374 0 482600 -19.683428 -19.683428 -0.00017435879 -0.0016520986 0.013547329 -0.012418307 -19.683428 0 482700 -19.683428 -19.683428 0.031717455 0.017813543 0.02329158 0.054047242 -19.683428 0 482800 -19.683428 -19.683428 0.0011316157 0.00073503155 0.0003091852 0.0023506303 -19.683428 0 482900 -19.683428 -19.683428 0.00086975728 0.00061304099 0.00095296813 0.0010432627 -19.683428 0 483000 -19.683428 -19.683428 5.3095261e-05 4.1708797e-05 5.7330778e-05 6.0246208e-05 -19.683428 0 483100 -19.683428 -19.683428 4.2664384e-06 5.9592106e-06 3.3800987e-06 3.460006e-06 -19.683428 0 483200 -19.683428 -19.683428 -6.167628e-08 -4.1716393e-07 -3.8724161e-07 6.193767e-07 -19.683428 0 483237 -19.683428 -19.683428 8.8447774e-07 7.0206111e-07 1.093654e-06 8.5771811e-07 -19.683428 0 Loop time of 27.9639 on 1 procs for 799 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6823900818 -19.6834280198 -19.6834280198 Force two-norm initial, final = 0.1787 6.68221e-09 Force max component initial, final = 0.175121 4.5917e-09 Final line search alpha, max atom move = 1 4.5917e-09 Iterations, force evaluations = 799 1591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.229 | 27.229 | 27.229 | 0.0 | 97.37 Neigh | 0.24081 | 0.24081 | 0.24081 | 0.0 | 0.86 Comm | 0.13329 | 0.13329 | 0.13329 | 0.0 | 0.48 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0013258 | 0.0013258 | 0.0013258 | 0.0 | 0.00 Other | | 0.3593 | | | 1.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134725 ave 134725 max 134725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134725 Ave neighs/atom = 1161.42 Neighbor list builds = 41 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483237 -19.670701 -19.670701 15.165123 -2.8109673 2.8261921 45.480143 -19.670701 0 483300 -19.671855 -19.671855 -0.31451345 -0.2915773 -0.28454333 -0.36741972 -19.671855 0 483400 -19.671893 -19.671893 0.11594953 -0.027077778 0.1885775 0.18634887 -19.671893 0 483500 -19.671894 -19.671894 0.012052554 0.028779731 -0.01530989 0.022687821 -19.671894 0 483600 -19.671894 -19.671894 -6.1507446e-05 0.001647567 0.00089342149 -0.0027255108 -19.671894 0 483700 -19.671894 -19.671894 0.0024045782 0.0028068707 0.0015293764 0.0028774874 -19.671894 0 483800 -19.671894 -19.671894 5.4072395e-05 4.6731605e-05 5.6788542e-05 5.8697037e-05 -19.671894 0 483900 -19.671894 -19.671894 4.2942475e-06 5.3836161e-07 3.6759893e-06 8.6683915e-06 -19.671894 0 483943 -19.671894 -19.671894 -2.1803329e-10 -2.2257398e-08 4.1469602e-08 -1.9866304e-08 -19.671894 0 Loop time of 20.5626 on 1 procs for 706 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 = -19.67070087 -19.6718937244 -19.6718937244 Force two-norm initial, final = 0.194979 4.30899e-09 Force max component initial, final = 0.19096 7.82179e-10 Final line search alpha, max atom move = 0.5 3.91089e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.094 | 20.094 | 20.094 | 0.0 | 97.72 Neigh | 0.092324 | 0.092324 | 0.092324 | 0.0 | 0.45 Comm | 0.11614 | 0.11614 | 0.11614 | 0.0 | 0.56 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.01 Other | | 0.2585 | | | 1.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134631 ave 134631 max 134631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134631 Ave neighs/atom = 1160.61 Neighbor list builds = 41 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483943 -19.659625 -19.659625 14.80075 -3.2893164 2.866346 44.825221 -19.659625 0 484000 -19.6607 -19.6607 0.34310111 0.36954977 0.36370394 0.29604963 -19.6607 0 484100 -19.660764 -19.660764 -0.050953668 -0.082137073 -0.036654027 -0.034069903 -19.660764 0 484200 -19.660765 -19.660765 -0.058929671 -0.03408691 -0.069790216 -0.072911886 -19.660765 0 484300 -19.660765 -19.660765 -0.055389531 -0.13101881 0.019179812 -0.054329597 -19.660765 0 484400 -19.660765 -19.660765 0.00076349283 -0.014115457 -0.0018738945 0.01827983 -19.660765 0 484500 -19.660765 -19.660765 -0.0055910031 -0.031537409 0.0017135852 0.013050814 -19.660765 0 484600 -19.660765 -19.660765 0.0079233182 -0.00049326929 0.013798809 0.010464415 -19.660765 0 484700 -19.660765 -19.660765 9.5985831e-05 0.0020242437 0.0014501151 -0.0031864013 -19.660765 0 484800 -19.660765 -19.660765 2.658969e-05 -1.5663716e-05 0.00018499849 -8.9565709e-05 -19.660765 0 484900 -19.660765 -19.660765 -1.690456e-06 -3.1033304e-06 6.207437e-07 -2.5887812e-06 -19.660765 0 485000 -19.660765 -19.660765 -9.7269023e-07 -1.0230447e-06 -1.0593603e-06 -8.356656e-07 -19.660765 0 485006 -19.660765 -19.660765 2.3753336e-08 2.3792394e-08 2.2530086e-08 2.4937529e-08 -19.660765 0 Loop time of 31.0117 on 1 procs for 1063 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6596249007 -19.6607652357 -19.6607652357 Force two-norm initial, final = 0.192345 5.05295e-10 Force max component initial, final = 0.188294 1.04749e-10 Final line search alpha, max atom move = 0.5 5.23744e-11 Iterations, force evaluations = 1063 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.263 | 30.263 | 30.263 | 0.0 | 97.59 Neigh | 0.17512 | 0.17512 | 0.17512 | 0.0 | 0.56 Comm | 0.14621 | 0.14621 | 0.14621 | 0.0 | 0.47 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.0016527 | 0.0016527 | 0.0016527 | 0.0 | 0.01 Other | | 0.4253 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134503 ave 134503 max 134503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134503 Ave neighs/atom = 1159.51 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485006 -19.649718 -19.649718 13.481271 -3.4190271 2.6499784 41.212862 -19.649718 0 485100 -19.650674 -19.650674 -0.80755691 -0.88289917 -0.66113345 -0.87863811 -19.650674 0 485200 -19.65068 -19.65068 0.032418801 0.0055375223 0.048084287 0.043634593 -19.65068 0 485300 -19.65068 -19.65068 -0.020546939 -0.0056448261 -0.096417819 0.040421829 -19.65068 0 485400 -19.65068 -19.65068 0.015115959 -0.011623697 0.031198082 0.025773493 -19.65068 0 485500 -19.65068 -19.65068 1.8858945e-05 -3.8719064e-05 -0.00015074061 0.00024603651 -19.65068 0 485600 -19.65068 -19.65068 -6.1127814e-05 0.00017258034 -0.00011746312 -0.00023850067 -19.65068 0 485700 -19.65068 -19.65068 -1.6487152e-05 -1.0024256e-06 -2.0685187e-05 -2.7773842e-05 -19.65068 0 485707 -19.65068 -19.65068 4.294477e-05 1.8069504e-06 4.109858e-05 8.5928781e-05 -19.65068 0 Loop time of 22.0034 on 1 procs for 701 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6497182016 -19.6506800152 -19.6506800152 Force two-norm initial, final = 0.176999 4.01097e-07 Force max component initial, final = 0.173198 3.61108e-07 Final line search alpha, max atom move = 1 3.61108e-07 Iterations, force evaluations = 701 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.38 | 21.38 | 21.38 | 0.0 | 97.17 Neigh | 0.079832 | 0.079832 | 0.079832 | 0.0 | 0.36 Comm | 0.16662 | 0.16662 | 0.16662 | 0.0 | 0.76 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.017402 | 0.017402 | 0.017402 | 0.0 | 0.08 Other | | 0.3594 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134473 ave 134473 max 134473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134473 Ave neighs/atom = 1159.25 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485707 -19.641228 -19.641228 11.64692 -3.3193227 2.2907923 35.96929 -19.641228 0 485800 -19.64195 -19.64195 1.0380915 1.4915133 0.74484393 0.87791739 -19.64195 0 485900 -19.641959 -19.641959 -0.17547034 0.0045119615 -0.49722964 -0.033693333 -19.641959 0 486000 -19.641961 -19.641961 0.16659133 0.35667089 0.034139024 0.10896406 -19.641961 0 486100 -19.641964 -19.641964 -0.13975318 -0.22307782 -0.019759313 -0.17642242 -19.641964 0 486200 -19.641964 -19.641964 -0.014423161 -0.065121511 0.0015243654 0.020327663 -19.641964 0 486300 -19.641965 -19.641965 -0.017609959 -0.02008201 -0.023925278 -0.0088225883 -19.641965 0 486400 -19.641965 -19.641965 -0.014599572 -0.013585632 -0.018981852 -0.011231231 -19.641965 0 486500 -19.641965 -19.641965 0.0011945321 0.0020727153 -0.00070188812 0.002212769 -19.641965 0 486600 -19.641965 -19.641965 0.00025921786 0.00025449153 0.00076965574 -0.0002464937 -19.641965 0 486645 -19.641965 -19.641965 -8.8000216e-05 -0.00037298136 0.00043832722 -0.00032934651 -19.641965 0 Loop time of 25.2764 on 1 procs for 938 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6412279081 -19.6419646487 -19.6419646487 Force two-norm initial, final = 0.154617 2.86113e-06 Force max component initial, final = 0.151226 1.84349e-06 Final line search alpha, max atom move = 1 1.84349e-06 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.704 | 24.704 | 24.704 | 0.0 | 97.73 Neigh | 0.067518 | 0.067518 | 0.067518 | 0.0 | 0.27 Comm | 0.097504 | 0.097504 | 0.097504 | 0.0 | 0.39 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.0014482 | 0.0014482 | 0.0014482 | 0.0 | 0.01 Other | | 0.4058 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134399 ave 134399 max 134399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134399 Ave neighs/atom = 1158.61 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 : 486645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486645 -19.634243 -19.634243 9.6168104 -2.9496906 1.8835228 29.916599 -19.634243 0 486700 -19.634747 -19.634747 -1.867714 0.36752502 -1.7447163 -4.2259506 -19.634747 0 486800 -19.634757 -19.634757 -0.02196513 -0.10307728 0.061946853 -0.024764959 -19.634757 0 486900 -19.634758 -19.634758 -0.10796339 -0.026098949 -0.063653383 -0.23413785 -19.634758 0 487000 -19.634758 -19.634758 0.29969095 0.25310441 0.38289649 0.26307194 -19.634758 0 487100 -19.634759 -19.634759 0.0092320974 -0.013975143 0.02404675 0.017624685 -19.634759 0 487200 -19.634759 -19.634759 0.0056184724 -0.0071195875 0.0068738572 0.017101147 -19.634759 0 487300 -19.634759 -19.634759 0.011210727 0.027051655 0.0043017922 0.0022787327 -19.634759 0 487400 -19.634759 -19.634759 0.0055973646 0.0063732889 0.0086345414 0.0017842635 -19.634759 0 487500 -19.634759 -19.634759 0.0010495434 0.00069594705 0.0016000242 0.00085265891 -19.634759 0 487600 -19.634759 -19.634759 3.883951e-05 7.5447089e-05 1.0360606e-05 3.0710833e-05 -19.634759 0 487700 -19.634759 -19.634759 -3.1903517e-08 8.7849009e-08 5.8796051e-07 -7.7152007e-07 -19.634759 0 487718 -19.634759 -19.634759 9.6410273e-10 -1.0769845e-08 1.1285456e-08 2.3766965e-09 -19.634759 0 Loop time of 29.9814 on 1 procs for 1073 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6342431918 -19.6347587904 -19.6347587904 Force two-norm initial, final = 0.12869 2.21151e-09 Force max component initial, final = 0.125827 4.43499e-10 Final line search alpha, max atom move = 1 4.43499e-10 Iterations, force evaluations = 1073 2143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.303 | 29.303 | 29.303 | 0.0 | 97.74 Neigh | 0.063461 | 0.063461 | 0.063461 | 0.0 | 0.21 Comm | 0.14281 | 0.14281 | 0.14281 | 0.0 | 0.48 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.0018158 | 0.0018158 | 0.0018158 | 0.0 | 0.01 Other | | 0.4695 | | | 1.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134406 ave 134406 max 134406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134406 Ave neighs/atom = 1158.67 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 487718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487718 -19.628773 -19.628773 7.5373935 -2.4211883 1.4679568 23.565412 -19.628773 0 487800 -19.629093 -19.629093 0.11490737 -0.17620761 0.37553882 0.14539089 -19.629093 0 487900 -19.629096 -19.629096 -0.14839216 -0.19643164 0.047989521 -0.29673436 -19.629096 0 488000 -19.629097 -19.629097 0.028718191 0.060425467 0.12134102 -0.095611914 -19.629097 0 488100 -19.629098 -19.629098 -0.090220271 -0.041657717 -0.16017101 -0.068832088 -19.629098 0 488200 -19.629098 -19.629098 -0.018958341 -0.018626564 -0.012991239 -0.025257221 -19.629098 0 488300 -19.629098 -19.629098 -0.014925419 0.012524698 -0.020890348 -0.036410606 -19.629098 0 488400 -19.629098 -19.629098 -0.014073609 -0.012518718 0.011309566 -0.041011675 -19.629098 0 488500 -19.629098 -19.629098 -0.0077117152 -0.02366771 0.00052516391 7.3999824e-06 -19.629098 0 488600 -19.629099 -19.629099 -0.0027303772 -0.0088523586 -0.00512162 0.005782847 -19.629099 0 488700 -19.629099 -19.629099 -0.0005429017 -0.00085759001 -0.0038200005 0.0030488854 -19.629099 0 488800 -19.629099 -19.629099 8.2930928e-05 -7.9729436e-05 -6.7073689e-05 0.00039559591 -19.629099 0 488900 -19.629099 -19.629099 -0.00017462262 -0.00017736638 -0.00020048394 -0.00014601753 -19.629099 0 489000 -19.629099 -19.629099 7.9378241e-07 3.1211819e-05 1.2666858e-05 -4.1497329e-05 -19.629099 0 489100 -19.629099 -19.629099 4.1844669e-06 3.6114099e-06 3.1544446e-06 5.7875462e-06 -19.629099 0 489126 -19.629099 -19.629099 -4.9846069e-09 -4.805574e-08 3.6943479e-08 -3.84156e-09 -19.629099 0 Loop time of 40.9492 on 1 procs for 1408 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6287727362 -19.6290985007 -19.6290985007 Force two-norm initial, final = 0.101426 2.5278e-09 Force max component initial, final = 0.0991461 4.86544e-10 Final line search alpha, max atom move = 0.5 2.43272e-10 Iterations, force evaluations = 1408 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.936 | 39.936 | 39.936 | 0.0 | 97.53 Neigh | 0.061164 | 0.061164 | 0.061164 | 0.0 | 0.15 Comm | 0.24184 | 0.24184 | 0.24184 | 0.0 | 0.59 Output | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.00 Modify | 0.0030134 | 0.0030134 | 0.0030134 | 0.0 | 0.01 Other | | 0.7066 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134401 ave 134401 max 134401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134401 Ave neighs/atom = 1158.63 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 : 489126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489126 -19.624796 -19.624796 5.4571287 -1.8272258 1.0688493 17.129763 -19.624796 0 489200 -19.62497 -19.62497 -0.18989098 0.012180696 -0.42538782 -0.1564658 -19.62497 0 489300 -19.624972 -19.624972 0.082295486 0.12616292 -0.022393137 0.14311668 -19.624972 0 489400 -19.624972 -19.624972 0.075233921 -0.079357673 0.22451095 0.080548484 -19.624972 0 489500 -19.624974 -19.624974 0.014829919 0.03872313 0.040291347 -0.034524719 -19.624974 0 489600 -19.624974 -19.624974 -0.0084878891 0.021093838 -0.0054793072 -0.041078198 -19.624974 0 489700 -19.624974 -19.624974 -0.0047411395 0.001155444 -0.0018985206 -0.013480342 -19.624974 0 489800 -19.624974 -19.624974 -0.003552959 -0.0024721997 -0.0018952807 -0.0062913964 -19.624974 0 489900 -19.624974 -19.624974 0.0027389874 0.0068970464 -0.00045129722 0.0017712129 -19.624974 0 490000 -19.624974 -19.624974 6.3507793e-05 7.6840725e-05 -0.00018466688 0.00029834953 -19.624974 0 490100 -19.624974 -19.624974 4.6667792e-05 1.2766116e-05 4.0188485e-05 8.7048774e-05 -19.624974 0 490155 -19.624974 -19.624974 -0.0002722646 -0.00047459669 -0.00036939763 2.720051e-05 -19.624974 0 Loop time of 30.193 on 1 procs for 1029 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6247962687 -19.6249742703 -19.6249742703 Force two-norm initial, final = 0.0737861 2.54197e-06 Force max component initial, final = 0.0720883 1.9977e-06 Final line search alpha, max atom move = 1 1.9977e-06 Iterations, force evaluations = 1029 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.449 | 29.449 | 29.449 | 0.0 | 97.53 Neigh | 0.065509 | 0.065509 | 0.065509 | 0.0 | 0.22 Comm | 0.18951 | 0.18951 | 0.18951 | 0.0 | 0.63 Output | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.00 Modify | 0.0026107 | 0.0026107 | 0.0026107 | 0.0 | 0.01 Other | | 0.4863 | | | 1.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134358 ave 134358 max 134358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134358 Ave neighs/atom = 1158.26 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 : 490155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490155 -19.622285 -19.622285 3.4130668 -1.203103 0.66126548 10.781038 -19.622285 0 490200 -19.622358 -19.622358 0.084178293 0.043204409 0.13899367 0.070336798 -19.622358 0 490300 -19.62236 -19.62236 0.062595344 -0.013123221 0.15305023 0.047859021 -19.62236 0 490400 -19.622361 -19.622361 0.031702094 0.04301207 0.0033914922 0.04870272 -19.622361 0 490500 -19.622361 -19.622361 0.054283608 0.026948945 0.13805654 -0.002154659 -19.622361 0 490600 -19.622361 -19.622361 -0.025440989 -0.027870108 -0.028298995 -0.020153865 -19.622361 0 490700 -19.622361 -19.622361 0.0058531992 0.0041953772 0.0093907097 0.0039735108 -19.622361 0 490800 -19.622361 -19.622361 -0.0019111446 -0.00023915148 -0.0041894432 -0.0013048392 -19.622361 0 490900 -19.622361 -19.622361 0.00041778917 0.00046164607 0.00084042318 -4.870175e-05 -19.622361 0 490942 -19.622361 -19.622361 -1.542312e-05 5.2222338e-05 2.7965614e-06 -0.00010128826 -19.622361 0 Loop time of 20.301 on 1 procs for 787 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6222854309 -19.6223613773 -19.6223613773 Force two-norm initial, final = 0.046508 5.32679e-07 Force max component initial, final = 0.0453793 4.2634e-07 Final line search alpha, max atom move = 1 4.2634e-07 Iterations, force evaluations = 787 1571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.692 | 19.692 | 19.692 | 0.0 | 97.00 Neigh | 0.028378 | 0.028378 | 0.028378 | 0.0 | 0.14 Comm | 0.18625 | 0.18625 | 0.18625 | 0.0 | 0.92 Output | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.00 Modify | 0.0023274 | 0.0023274 | 0.0023274 | 0.0 | 0.01 Other | | 0.392 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134305 ave 134305 max 134305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134305 Ave neighs/atom = 1157.8 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 : 490942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490942 -19.621219 -19.621219 1.4976826 -0.46211246 0.28788352 4.6672767 -19.621219 0 491000 -19.621238 -19.621238 0.036313629 -0.0051729599 0.095269556 0.01884429 -19.621238 0 491100 -19.621238 -19.621238 -0.01232259 -0.060614838 0.080670302 -0.057023233 -19.621238 0 491200 -19.621238 -19.621238 -0.056767419 -0.0076034099 -0.060682227 -0.10201662 -19.621238 0 491300 -19.621238 -19.621238 -0.22356539 -0.11856411 -0.29241898 -0.25971309 -19.621238 0 491400 -19.621238 -19.621238 -0.01152737 -0.016460927 -0.0070273805 -0.011093803 -19.621238 0 491500 -19.621238 -19.621238 -0.00014078219 -7.8246319e-05 -0.00010288738 -0.00024121286 -19.621238 0 491600 -19.621238 -19.621238 -1.0718466e-06 2.883292e-06 1.619114e-06 -7.717946e-06 -19.621238 0 491652 -19.621238 -19.621238 -1.7217512e-09 -2.6700134e-09 4.4624006e-09 -6.9576408e-09 -19.621238 0 Loop time of 17.973 on 1 procs for 710 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6212185155 -19.6212383801 -19.6212383801 Force two-norm initial, final = 0.0202307 1.85386e-09 Force max component initial, final = 0.0196478 3.99886e-10 Final line search alpha, max atom move = 0.5 1.99943e-10 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.433 | 17.433 | 17.433 | 0.0 | 96.99 Neigh | 0.018921 | 0.018921 | 0.018921 | 0.0 | 0.11 Comm | 0.15644 | 0.15644 | 0.15644 | 0.0 | 0.87 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.0024135 | 0.0024135 | 0.0024135 | 0.0 | 0.01 Other | | 0.3621 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134265 ave 134265 max 134265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134265 Ave neighs/atom = 1157.46 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 : 491652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491652 -19.621586 -19.621586 -0.4476071 0.16053866 -0.087214664 -1.4161453 -19.621586 0 491700 -19.621594 -19.621594 -0.018825519 -0.018572832 -0.015444694 -0.02245903 -19.621594 0 491800 -19.621594 -19.621594 0.070034229 0.10504883 0.029474592 0.075579263 -19.621594 0 491900 -19.621594 -19.621594 -0.11738367 -0.081774765 -0.14466934 -0.12570691 -19.621594 0 492000 -19.621594 -19.621594 0.041488778 0.0052727032 0.053791867 0.065401763 -19.621594 0 492100 -19.621594 -19.621594 0.0016874484 0.0025058948 0.00036052562 0.0021959247 -19.621594 0 492200 -19.621594 -19.621594 -0.0013167963 -0.0014910806 -0.0014101883 -0.0010491202 -19.621594 0 492300 -19.621594 -19.621594 4.7803252e-06 2.1362504e-06 9.3051504e-06 2.8995749e-06 -19.621594 0 492363 -19.621594 -19.621594 -1.4587299e-09 1.9530664e-07 -1.1307083e-07 -8.6611995e-08 -19.621594 0 Loop time of 19.4961 on 1 procs for 711 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 = -19.6215858994 -19.6215940868 -19.6215940868 Force two-norm initial, final = 0.00657764 3.34525e-09 Force max component initial, final = 0.00596187 8.22212e-10 Final line search alpha, max atom move = 0.5 4.11106e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.928 | 18.928 | 18.928 | 0.0 | 97.09 Neigh | 0.012824 | 0.012824 | 0.012824 | 0.0 | 0.07 Comm | 0.18023 | 0.18023 | 0.18023 | 0.0 | 0.92 Output | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.00 Modify | 0.0024474 | 0.0024474 | 0.0024474 | 0.0 | 0.01 Other | | 0.3721 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134261 ave 134261 max 134261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134261 Ave neighs/atom = 1157.42 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 : 492363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492363 -19.623392 -19.623392 -2.2921589 0.84173442 -0.45129896 -7.2669123 -19.623392 0 492400 -19.62343 -19.62343 -0.082120192 -0.038279509 -0.093819833 -0.11426123 -19.62343 0 492500 -19.623432 -19.623432 0.064210822 0.15980532 0.025203681 0.0076234689 -19.623432 0 492600 -19.623432 -19.623432 -0.043356348 -0.026529374 -0.10544711 0.0019074429 -19.623432 0 492700 -19.623432 -19.623432 -0.00089318245 -0.046814911 0.044601517 -0.00046615279 -19.623432 0 492800 -19.623432 -19.623432 -0.0016640811 0.014441943 -0.018174262 -0.0012599239 -19.623432 0 492900 -19.623432 -19.623432 0.004275922 0.014725327 -0.00070882366 -0.0011887377 -19.623432 0 493000 -19.623432 -19.623432 0.00036273751 8.7332338e-05 0.00035528715 0.00064559303 -19.623432 0 493068 -19.623432 -19.623432 -2.7216413e-06 2.3356313e-05 -6.8217114e-05 3.6695877e-05 -19.623432 0 Loop time of 29.7747 on 1 procs for 705 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 = -19.6233921036 -19.6234319352 -19.6234319352 Force two-norm initial, final = 0.0314057 4.28603e-07 Force max component initial, final = 0.0305927 2.87162e-07 Final line search alpha, max atom move = 0.5 1.43581e-07 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.056 | 29.056 | 29.056 | 0.0 | 97.59 Neigh | 0.030206 | 0.030206 | 0.030206 | 0.0 | 0.10 Comm | 0.21221 | 0.21221 | 0.21221 | 0.0 | 0.71 Output | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.00 Modify | 0.0023146 | 0.0023146 | 0.0023146 | 0.0 | 0.01 Other | | 0.4734 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134284 ave 134284 max 134284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134284 Ave neighs/atom = 1157.62 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 : 493068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493068 -19.626654 -19.626654 -4.1156508 1.4022584 -0.78151057 -12.9677 -19.626654 0 493100 -19.626758 -19.626758 -0.044606497 -0.31288191 0.27502829 -0.095965862 -19.626758 0 493200 -19.626768 -19.626768 -0.046707497 -0.10050567 -0.07272572 0.033108901 -19.626768 0 493300 -19.626768 -19.626768 -0.10139426 -0.17343605 -0.17500461 0.044257881 -19.626768 0 493400 -19.626768 -19.626768 -0.076569148 -0.10499983 -0.10763353 -0.017074086 -19.626768 0 493500 -19.626768 -19.626768 0.00024926895 0.00075647527 -0.0058480809 0.0058394125 -19.626768 0 493600 -19.626768 -19.626768 -0.00014804168 -0.00035385752 -0.00014964393 5.9376395e-05 -19.626768 0 493700 -19.626768 -19.626768 -5.27801e-05 -2.7095615e-05 -3.145536e-05 -9.9789324e-05 -19.626768 0 493734 -19.626768 -19.626768 0.00010819181 0.00014690276 0.00015779861 1.9874044e-05 -19.626768 0 Loop time of 28.0221 on 1 procs for 666 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6266543692 -19.6267681819 -19.6267681819 Force two-norm initial, final = 0.0558752 9.1492e-07 Force max component initial, final = 0.0545874 6.64157e-07 Final line search alpha, max atom move = 1 6.64157e-07 Iterations, force evaluations = 666 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.09 | 27.09 | 27.09 | 0.0 | 96.67 Neigh | 0.082982 | 0.082982 | 0.082982 | 0.0 | 0.30 Comm | 0.22712 | 0.22712 | 0.22712 | 0.0 | 0.81 Output | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.00 Modify | 0.018044 | 0.018044 | 0.018044 | 0.0 | 0.06 Other | | 0.6038 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134284 ave 134284 max 134284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134284 Ave neighs/atom = 1157.62 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 : 493734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493734 -19.631399 -19.631399 -5.9092623 1.9312604 -1.150627 -18.50842 -19.631399 0 493800 -19.631623 -19.631623 -1.4300347 -1.3328185 -1.1217805 -1.8355051 -19.631623 0 493900 -19.631627 -19.631627 0.039952043 0.011952099 0.072399009 0.035505022 -19.631627 0 494000 -19.631627 -19.631627 0.013779496 -0.005256054 -0.021666899 0.06826144 -19.631627 0 494100 -19.631627 -19.631627 -0.019518415 -0.029307546 -0.0080783298 -0.021169369 -19.631627 0 494200 -19.631627 -19.631627 -0.00017180334 0.00024183135 -2.1932635e-05 -0.00073530873 -19.631627 0 494300 -19.631627 -19.631627 -0.0002205713 3.1813639e-05 -0.00023141411 -0.00046211343 -19.631627 0 494400 -19.631627 -19.631627 7.2914961e-07 -1.2887193e-06 -6.2515594e-06 9.7277276e-06 -19.631627 0 494440 -19.631627 -19.631627 -1.3807647e-09 -4.1458771e-07 2.350676e-07 1.7537782e-07 -19.631627 0 Loop time of 29.651 on 1 procs for 706 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 = -19.6313988409 -19.631627483 -19.631627483 Force two-norm initial, final = 0.0796836 1.98182e-08 Force max component initial, final = 0.0778988 4.47553e-09 Final line search alpha, max atom move = 0.5 2.23777e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.876 | 28.876 | 28.876 | 0.0 | 97.39 Neigh | 0.08803 | 0.08803 | 0.08803 | 0.0 | 0.30 Comm | 0.21225 | 0.21225 | 0.21225 | 0.0 | 0.72 Output | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.00 Modify | 0.0024936 | 0.0024936 | 0.0024936 | 0.0 | 0.01 Other | | 0.4716 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134349 ave 134349 max 134349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134349 Ave neighs/atom = 1158.18 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 : 494440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494440 -19.63765 -19.63765 -7.6639062 2.3621278 -1.498892 -23.854954 -19.63765 0 494500 -19.638014 -19.638014 0.32813421 0.36476686 0.48477893 0.13485685 -19.638014 0 494600 -19.638025 -19.638025 -0.40498832 -0.5496949 -0.13523492 -0.53003515 -19.638025 0 494700 -19.638027 -19.638027 0.24658841 0.21964397 0.33472466 0.1853966 -19.638027 0 494800 -19.638029 -19.638029 -0.044501067 -0.0056273619 -0.13249221 0.0046163683 -19.638029 0 494900 -19.638031 -19.638031 0.035994603 -0.036480641 -0.019835694 0.16430015 -19.638031 0 495000 -19.638031 -19.638031 -0.009451907 -0.025681102 -0.01906672 0.016392101 -19.638031 0 495100 -19.638031 -19.638031 0.013711989 0.058994369 0.033484705 -0.051343108 -19.638031 0 495200 -19.638031 -19.638031 -0.0012451318 -0.0022218402 -0.00070925276 -0.00080430251 -19.638031 0 495300 -19.638031 -19.638031 -0.0014195468 -0.0012254093 -0.00047436006 -0.0025588711 -19.638031 0 495400 -19.638031 -19.638031 -0.00055532447 -0.00039940033 -0.00061646617 -0.0006501069 -19.638031 0 495497 -19.638031 -19.638031 -1.3341667e-09 -2.4851195e-08 -5.8442542e-09 2.6692949e-08 -19.638031 0 Loop time of 45.1308 on 1 procs for 1057 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 = -19.6376499681 -19.6380312517 -19.6380312517 Force two-norm initial, final = 0.10262 1.04963e-08 Force max component initial, final = 0.100379 2.4567e-09 Final line search alpha, max atom move = 0.5 1.22835e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.602 | 43.602 | 43.602 | 0.0 | 96.61 Neigh | 0.17987 | 0.17987 | 0.17987 | 0.0 | 0.40 Comm | 0.48413 | 0.48413 | 0.48413 | 0.0 | 1.07 Output | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.00 Modify | 0.00383 | 0.00383 | 0.00383 | 0.0 | 0.01 Other | | 0.8601 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134401 ave 134401 max 134401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134401 Ave neighs/atom = 1158.63 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 : 495497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495497 -19.645408 -19.645408 -9.280842 2.6684378 -1.8035437 -28.70742 -19.645408 0 495500 -19.645443 -19.645443 2.4841576 -5.7916712 -0.75857837 14.002722 -19.645443 0 495600 -19.645967 -19.645967 -0.046900889 -0.043176988 -0.10765216 0.010126476 -19.645967 0 495700 -19.645971 -19.645971 -0.015986979 -0.013940853 -0.012093516 -0.021926569 -19.645971 0 495800 -19.645971 -19.645971 -0.02063376 -0.021973636 -0.032185652 -0.0077419916 -19.645971 0 495900 -19.645971 -19.645971 0.0038322336 0.0050981737 0.0029186306 0.0034798966 -19.645971 0 496000 -19.645971 -19.645971 6.1347734e-05 2.236074e-05 0.00011248716 4.9195299e-05 -19.645971 0 496100 -19.645971 -19.645971 4.5008158e-05 0.00011625572 -1.5962625e-05 3.4731375e-05 -19.645971 0 496200 -19.645971 -19.645971 3.3536612e-06 8.012654e-07 2.8494433e-06 6.4102748e-06 -19.645971 0 496203 -19.645971 -19.645971 4.3896883e-09 1.5701284e-08 8.2489676e-09 -1.0781187e-08 -19.645971 0 Loop time of 30.242 on 1 procs for 706 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 = -19.6454076567 -19.6459708802 -19.6459708802 Force two-norm initial, final = 0.123417 1.02546e-08 Force max component initial, final = 0.120762 2.48032e-09 Final line search alpha, max atom move = 0.5 1.24016e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.251 | 29.251 | 29.251 | 0.0 | 96.72 Neigh | 0.19562 | 0.19562 | 0.19562 | 0.0 | 0.65 Comm | 0.27314 | 0.27314 | 0.27314 | 0.0 | 0.90 Output | 0.00078702 | 0.00078702 | 0.00078702 | 0.0 | 0.00 Modify | 0.0025113 | 0.0025113 | 0.0025113 | 0.0 | 0.01 Other | | 0.519 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134443 ave 134443 max 134443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134443 Ave neighs/atom = 1158.99 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496203 -19.654609 -19.654609 -10.778687 2.8286531 -2.0741831 -33.09053 -19.654609 0 496300 -19.655364 -19.655364 -0.038791643 0.0043727067 -0.075754146 -0.044993491 -19.655364 0 496400 -19.655369 -19.655369 -0.033082969 -0.086451703 0.018896769 -0.031693974 -19.655369 0 496500 -19.655369 -19.655369 -0.018236968 -0.002507023 -0.023901021 -0.028302861 -19.655369 0 496600 -19.655369 -19.655369 -0.0027699397 -0.0038198534 -0.00049632632 -0.0039936393 -19.655369 0 496700 -19.655369 -19.655369 0.00045797343 -0.002501697 0.0045186406 -0.00064302328 -19.655369 0 496800 -19.655369 -19.655369 -0.001619907 -0.0026210164 -0.00061572707 -0.0016229776 -19.655369 0 496900 -19.655369 -19.655369 2.3774636e-05 -0.00065901562 0.00055178567 0.00017855385 -19.655369 0 496909 -19.655369 -19.655369 2.6322487e-07 5.7714792e-08 1.118111e-06 -3.8615115e-07 -19.655369 0 Loop time of 30.4643 on 1 procs for 706 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 = -19.6546087599 -19.6553688203 -19.6553688203 Force two-norm initial, final = 0.142142 5.75188e-07 Force max component initial, final = 0.139151 1.11457e-07 Final line search alpha, max atom move = 0.5 5.57286e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.379 | 29.379 | 29.379 | 0.0 | 96.44 Neigh | 0.17661 | 0.17661 | 0.17661 | 0.0 | 0.58 Comm | 0.37984 | 0.37984 | 0.37984 | 0.0 | 1.25 Output | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.00 Modify | 0.018379 | 0.018379 | 0.018379 | 0.0 | 0.06 Other | | 0.5096 | | | 1.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134505 ave 134505 max 134505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134505 Ave neighs/atom = 1159.53 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 : 496909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496909 -19.665072 -19.665072 -11.991434 2.7778279 -2.3049031 -36.447227 -19.665072 0 497000 -19.665988 -19.665988 0.18099926 -1.2199609 0.55899338 1.2039653 -19.665988 0 497100 -19.666008 -19.666008 -0.28627031 -0.36552776 -0.016832113 -0.47645105 -19.666008 0 497200 -19.666009 -19.666009 -0.10667288 0.071740419 -0.15740318 -0.23435589 -19.666009 0 497300 -19.666011 -19.666011 -0.0075877306 -0.0087266532 -0.033051271 0.019014732 -19.666011 0 497400 -19.666011 -19.666011 0.051142345 0.065442951 0.060631561 0.027352522 -19.666011 0 497500 -19.666011 -19.666011 -0.0012539419 -0.020146346 -0.012633236 0.029017756 -19.666011 0 497600 -19.666011 -19.666011 -0.00062869447 0.0035267424 -0.0001584249 -0.0052544009 -19.666011 0 497700 -19.666011 -19.666011 0.00092255233 0.0010283133 0.0011820659 0.00055727777 -19.666011 0 497800 -19.666011 -19.666011 -0.00057008088 0.00010362918 -0.00014325842 -0.0016706134 -19.666011 0 497900 -19.666011 -19.666011 -0.00017180789 -0.00039935942 -0.00030753348 0.00019146923 -19.666011 0 497969 -19.666011 -19.666011 -1.8549056e-07 5.2918656e-06 9.0264344e-06 -1.4874772e-05 -19.666011 0 Loop time of 45.6621 on 1 procs for 1060 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 = -19.6650722166 -19.666011323 -19.666011323 Force two-norm initial, final = 0.156435 2.8283e-07 Force max component initial, final = 0.153205 6.2528e-08 Final line search alpha, max atom move = 0.5 3.1264e-08 Iterations, force evaluations = 1060 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.048 | 44.048 | 44.048 | 0.0 | 96.47 Neigh | 0.23413 | 0.23413 | 0.23413 | 0.0 | 0.51 Comm | 0.43 | 0.43 | 0.43 | 0.0 | 0.94 Output | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.00 Modify | 0.035861 | 0.035861 | 0.035861 | 0.0 | 0.08 Other | | 0.9132 | | | 2.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134621 ave 134621 max 134621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134621 Ave neighs/atom = 1160.53 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 : 497969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497969 -19.676391 -19.676391 -12.656505 2.5144059 -2.371195 -38.112725 -19.676391 0 498000 -19.677351 -19.677351 0.71872052 0.45140553 2.3000072 -0.59525115 -19.677351 0 498100 -19.677437 -19.677437 0.17052398 0.33982843 -0.16386518 0.33560868 -19.677437 0 498200 -19.677437 -19.677437 -0.046125724 0.011791692 -0.090558478 -0.059610386 -19.677437 0 498300 -19.677438 -19.677438 0.037103806 0.1685079 -0.056340416 -0.00085606287 -19.677438 0 498400 -19.677438 -19.677438 0.039015715 0.037330189 0.033989674 0.045727283 -19.677438 0 498500 -19.677438 -19.677438 0.0087018898 0.012046651 0.0064014232 0.0076575955 -19.677438 0 498600 -19.677438 -19.677438 0.0072548681 0.011509006 0.0035735409 0.0066820576 -19.677438 0 498700 -19.677438 -19.677438 -0.00066505716 0.00042499945 0.00051006144 -0.0029302324 -19.677438 0 498800 -19.677438 -19.677438 0.00022319287 -0.00048350196 -0.0007725509 0.0019256315 -19.677438 0 498900 -19.677438 -19.677438 2.5348905e-06 0.00019603714 0.00010586034 -0.00029429281 -19.677438 0 499000 -19.677438 -19.677438 -5.8477801e-06 -1.0621408e-05 -1.3881409e-05 6.9594766e-06 -19.677438 0 499029 -19.677438 -19.677438 2.952275e-09 -6.9217689e-08 -2.0818742e-07 2.8626193e-07 -19.677438 0 Loop time of 43.1302 on 1 procs for 1060 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 = -19.6763905819 -19.677437998 -19.677437998 Force two-norm initial, final = 0.16345 1.08887e-08 Force max component initial, final = 0.160135 2.4731e-09 Final line search alpha, max atom move = 0.5 1.23655e-09 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.674 | 41.674 | 41.674 | 0.0 | 96.62 Neigh | 0.3143 | 0.3143 | 0.3143 | 0.0 | 0.73 Comm | 0.36041 | 0.36041 | 0.36041 | 0.0 | 0.84 Output | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.00 Modify | 0.019819 | 0.019819 | 0.019819 | 0.0 | 0.05 Other | | 0.7612 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134643 ave 134643 max 134643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134643 Ave neighs/atom = 1160.72 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 : 499029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499029 -19.687799 -19.687799 -12.486751 1.9908299 -2.2029388 -37.248145 -19.687799 0 499100 -19.688775 -19.688775 -0.078902722 -0.87840967 -0.65413804 1.2958395 -19.688775 0 499200 -19.688813 -19.688813 -0.0067715733 -0.014612427 -0.068029843 0.062327549 -19.688813 0 499300 -19.688814 -19.688814 -0.16327377 -0.22518879 -0.13214905 -0.13248348 -19.688814 0 499400 -19.688814 -19.688814 0.0033588905 -0.0002333372 -0.0092414741 0.019551483 -19.688814 0 499500 -19.688814 -19.688814 0.00013794516 -0.0020388964 0.0044389022 -0.0019861703 -19.688814 0 499600 -19.688814 -19.688814 -2.5321631e-05 -5.7681169e-06 -4.3516741e-05 -2.6680033e-05 -19.688814 0 499700 -19.688814 -19.688814 -4.8335404e-08 -5.2649446e-07 4.5037118e-07 -6.8882928e-08 -19.688814 0 499745 -19.688814 -19.688814 -3.8086294e-09 -2.6364324e-09 -1.6546275e-10 -8.6239932e-09 -19.688814 0 Loop time of 24.5926 on 1 procs for 716 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6877992659 -19.6888142127 -19.6888142127 Force two-norm initial, final = 0.15959 9.35614e-11 Force max component initial, final = 0.156432 3.62207e-11 Final line search alpha, max atom move = 0.5 1.81104e-11 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.784 | 23.784 | 23.784 | 0.0 | 96.71 Neigh | 0.20487 | 0.20487 | 0.20487 | 0.0 | 0.83 Comm | 0.19952 | 0.19952 | 0.19952 | 0.0 | 0.81 Output | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.00 Modify | 0.0021036 | 0.0021036 | 0.0021036 | 0.0 | 0.01 Other | | 0.4011 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134772 ave 134772 max 134772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134772 Ave neighs/atom = 1161.83 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 : 499745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499745 -19.698063 -19.698063 -11.028577 1.1586455 -1.6921116 -32.552266 -19.698063 0 499800 -19.698816 -19.698816 -2.170344 -1.8650587 -0.39072004 -4.2552533 -19.698816 0 499900 -19.698849 -19.698849 -0.073481399 -0.14728502 -0.14323118 0.070071997 -19.698849 0 500000 -19.69885 -19.69885 -0.40501159 -0.47064847 -0.22199615 -0.52239014 -19.69885 0 500100 -19.698852 -19.698852 -0.032493137 0.024495798 -0.048338215 -0.073636994 -19.698852 0 500200 -19.698854 -19.698854 -0.0090523476 0.00091924619 -0.02407454 -0.004001749 -19.698854 0 500300 -19.698854 -19.698854 0.0035348199 0.0049583516 0.0022089509 0.0034371572 -19.698854 0 500351 -19.698854 -19.698854 0.0025203725 0.0029856871 0.0017812025 0.0027942278 -19.698854 0 Loop time of 23.6162 on 1 procs for 606 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6980628474 -19.6988535143 -19.6988535143 Force two-norm initial, final = 0.139338 1.88411e-05 Force max component initial, final = 0.136651 1.25274e-05 Final line search alpha, max atom move = 1 1.25274e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.76 | 22.76 | 22.76 | 0.0 | 96.37 Neigh | 0.23406 | 0.23406 | 0.23406 | 0.0 | 0.99 Comm | 0.30263 | 0.30263 | 0.30263 | 0.0 | 1.28 Output | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.00 Modify | 0.0018799 | 0.0018799 | 0.0018799 | 0.0 | 0.01 Other | | 0.3175 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134769 ave 134769 max 134769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134769 Ave neighs/atom = 1161.8 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 : 500351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500351 -19.705535 -19.705535 -7.9380967 0.042677746 -0.72902858 -23.127939 -19.705535 0 500400 -19.705929 -19.705929 0.11289315 -0.86125702 0.30090599 0.89903047 -19.705929 0 500500 -19.705957 -19.705957 0.61741454 0.5602957 0.93916374 0.35278419 -19.705957 0 500600 -19.705958 -19.705958 -0.097164763 0.12291094 -0.14327378 -0.27113145 -19.705958 0 500700 -19.705959 -19.705959 0.035077082 0.19747875 -0.00042292404 -0.091824575 -19.705959 0 500800 -19.705959 -19.705959 0.0037081923 0.0029486489 0.0038040823 0.0043718459 -19.705959 0 500900 -19.705959 -19.705959 -0.0005665487 -0.00015026968 0.00019520964 -0.0017445861 -19.705959 0 501000 -19.705959 -19.705959 6.806656e-05 -0.00013045898 6.776017e-05 0.00026689849 -19.705959 0 501060 -19.705959 -19.705959 1.1351933e-08 3.5362397e-07 9.6679709e-07 -1.2863653e-06 -19.705959 0 Loop time of 26.2108 on 1 procs for 709 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 = -19.7055349394 -19.7059591148 -19.7059591148 Force two-norm initial, final = 0.098973 5.31682e-08 Force max component initial, final = 0.0970529 1.08248e-08 Final line search alpha, max atom move = 0.5 5.41241e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.295 | 25.295 | 25.295 | 0.0 | 96.51 Neigh | 0.23623 | 0.23623 | 0.23623 | 0.0 | 0.90 Comm | 0.2018 | 0.2018 | 0.2018 | 0.0 | 0.77 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0019345 | 0.0019345 | 0.0019345 | 0.0 | 0.01 Other | | 0.4751 | | | 1.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134808 ave 134808 max 134808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134808 Ave neighs/atom = 1162.14 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 : 501060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501060 -19.708607 -19.708607 -3.1491335 -1.1384582 0.68860979 -8.9975522 -19.708607 0 501100 -19.708716 -19.708716 -0.15989696 -0.76755814 -0.58415261 0.87201987 -19.708716 0 501200 -19.708724 -19.708724 -0.031436973 0.063028746 -0.016827728 -0.14051194 -19.708724 0 501300 -19.708725 -19.708725 0.011630561 0.34939905 0.029905082 -0.34441245 -19.708725 0 501400 -19.708726 -19.708726 -0.11094368 0.000444204 -0.14357045 -0.18970478 -19.708726 0 501500 -19.708726 -19.708726 -0.014134453 -0.019079038 -0.0092243727 -0.014099947 -19.708726 0 501600 -19.708726 -19.708726 0.0012365857 0.015785506 0.0014661321 -0.01354188 -19.708726 0 501700 -19.708726 -19.708726 -8.06191e-05 -0.00064210082 -9.9865117e-05 0.00050010864 -19.708726 0 501766 -19.708726 -19.708726 -1.7719694e-06 -2.7450317e-07 -1.9108556e-06 -3.1305493e-06 -19.708726 0 Loop time of 27.5437 on 1 procs for 706 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 = -19.7086072139 -19.7087262278 -19.7087262278 Force two-norm initial, final = 0.0395244 1.13156e-06 Force max component initial, final = 0.0377473 2.65562e-07 Final line search alpha, max atom move = 0.5 1.32781e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.609 | 26.609 | 26.609 | 0.0 | 96.61 Neigh | 0.1329 | 0.1329 | 0.1329 | 0.0 | 0.48 Comm | 0.25282 | 0.25282 | 0.25282 | 0.0 | 0.92 Output | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.00 Modify | 0.0035536 | 0.0035536 | 0.0035536 | 0.0 | 0.01 Other | | 0.5445 | | | 1.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134849 ave 134849 max 134849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134849 Ave neighs/atom = 1162.49 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 : 501766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501766 -19.706543 -19.706543 2.4700558 -2.3267346 2.2620212 7.474881 -19.706543 0 501800 -19.706631 -19.706631 -0.068246509 0.07965331 0.016102263 -0.3004951 -19.706631 0 501900 -19.70664 -19.70664 -0.52594926 -0.62335832 -0.079341829 -0.87514763 -19.70664 0 502000 -19.706641 -19.706641 -0.028918205 -0.03565655 -0.048584366 -0.0025136985 -19.706641 0 502100 -19.706641 -19.706641 0.0016227948 -0.0047741055 0.02900547 -0.01936298 -19.706641 0 502200 -19.706641 -19.706641 -0.033859717 -0.041804934 -0.036383767 -0.023390449 -19.706641 0 502300 -19.706641 -19.706641 0.018936662 0.014940353 0.0033036558 0.038565977 -19.706641 0 502400 -19.706641 -19.706641 0.00022952034 -0.00019090083 0.00044853453 0.0004309273 -19.706641 0 502472 -19.706641 -19.706641 -5.4811581e-08 3.6223794e-08 -1.9823324e-08 -1.8083521e-07 -19.706641 0 Loop time of 26.4946 on 1 procs for 706 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 = -19.7065428541 -19.7066410931 -19.7066410931 Force two-norm initial, final = 0.0355752 1.19559e-07 Force max component initial, final = 0.0313562 2.52573e-08 Final line search alpha, max atom move = 0.5 1.26287e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.864 | 25.864 | 25.864 | 0.0 | 97.62 Neigh | 0.047953 | 0.047953 | 0.047953 | 0.0 | 0.18 Comm | 0.22266 | 0.22266 | 0.22266 | 0.0 | 0.84 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.00 Modify | 0.0019429 | 0.0019429 | 0.0019429 | 0.0 | 0.01 Other | | 0.3581 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134891 ave 134891 max 134891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134891 Ave neighs/atom = 1162.85 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 : 502472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502472 -19.700008 -19.700008 7.72399 -3.3157405 3.6500731 22.837637 -19.700008 0 502500 -19.700336 -19.700336 -0.42592438 -0.47342831 -0.69960999 -0.10473485 -19.700336 0 502600 -19.700374 -19.700374 -0.095956628 -0.099857927 -0.087263737 -0.10074822 -19.700374 0 502700 -19.700375 -19.700375 -0.036076479 0.00053223886 -0.19147013 0.082708458 -19.700375 0 502800 -19.700375 -19.700375 -0.046434643 -0.035691215 -0.012652007 -0.090960706 -19.700375 0 502900 -19.700375 -19.700375 -0.06975948 -0.11378953 -0.048323353 -0.047165557 -19.700375 0 503000 -19.700375 -19.700375 -0.023684576 -0.038923011 -0.019535073 -0.012595643 -19.700375 0 503100 -19.700375 -19.700375 -0.020110581 -0.027799459 -0.025682463 -0.0068498215 -19.700375 0 503200 -19.700375 -19.700375 -0.0089076097 0.00030192996 -0.010593199 -0.01643156 -19.700375 0 503300 -19.700375 -19.700375 0.0041000074 0.0014637319 0.0064031045 0.004433186 -19.700375 0 503400 -19.700375 -19.700375 -0.0016100994 -0.00077701773 -0.0024250841 -0.0016281963 -19.700375 0 503409 -19.700375 -19.700375 0.0013621366 0.0044558804 -0.0006442274 0.00027475678 -19.700375 0 Loop time of 32.6121 on 1 procs for 937 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7000080129 -19.7003751761 -19.7003751761 Force two-norm initial, final = 0.0999046 1.91075e-05 Force max component initial, final = 0.0958078 1.86997e-05 Final line search alpha, max atom move = 1 1.86997e-05 Iterations, force evaluations = 937 1871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.684 | 31.684 | 31.684 | 0.0 | 97.15 Neigh | 0.089814 | 0.089814 | 0.089814 | 0.0 | 0.28 Comm | 0.29249 | 0.29249 | 0.29249 | 0.0 | 0.90 Output | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.00 Modify | 0.0026298 | 0.0026298 | 0.0026298 | 0.0 | 0.01 Other | | 0.5426 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134860 ave 134860 max 134860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134860 Ave neighs/atom = 1162.59 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 : 503409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503409 -19.690684 -19.690684 11.36989 -4.0544681 4.5060192 33.65812 -19.690684 0 503500 -19.691371 -19.691371 0.33949773 0.14582822 0.93062581 -0.057960829 -19.691371 0 503600 -19.691382 -19.691382 -0.18815706 0.10620525 -0.30076428 -0.36991214 -19.691382 0 503700 -19.691384 -19.691384 0.05797807 0.18912252 -0.2868977 0.27170939 -19.691384 0 503800 -19.691388 -19.691388 0.078523898 0.15080961 0.02264963 0.06211246 -19.691388 0 503900 -19.691388 -19.691388 0.0048629425 0.013512741 0.0079933769 -0.0069172907 -19.691388 0 504000 -19.691388 -19.691388 -8.2997836e-05 0.00080948951 0.00020331605 -0.0012617991 -19.691388 0 504100 -19.691388 -19.691388 0.00020204022 -0.00059826661 -0.00050035727 0.0017047445 -19.691388 0 504118 -19.691388 -19.691388 9.1752094e-07 1.44955e-05 1.9183929e-05 -3.0926866e-05 -19.691388 0 Loop time of 25.3546 on 1 procs for 709 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 = -19.6906844087 -19.6913882454 -19.6913882454 Force two-norm initial, final = 0.146035 6.07706e-07 Force max component initial, final = 0.141233 1.29763e-07 Final line search alpha, max atom move = 0.5 6.48817e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.623 | 24.623 | 24.623 | 0.0 | 97.11 Neigh | 0.16706 | 0.16706 | 0.16706 | 0.0 | 0.66 Comm | 0.16911 | 0.16911 | 0.16911 | 0.0 | 0.67 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.0019372 | 0.0019372 | 0.0019372 | 0.0 | 0.01 Other | | 0.3932 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134777 ave 134777 max 134777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134777 Ave neighs/atom = 1161.87 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 504118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504118 -19.680335 -19.680335 13.074493 -4.4405252 4.7318447 38.932159 -19.680335 0 504200 -19.681215 -19.681215 0.16880385 0.24115598 0.22893741 0.036318152 -19.681215 0 504300 -19.681236 -19.681236 0.027022642 0.0020188205 0.065044099 0.014005007 -19.681236 0 504400 -19.681236 -19.681236 0.08224335 0.15955069 0.0063946824 0.080784674 -19.681236 0 504500 -19.681236 -19.681236 -0.015632198 -0.042047872 -0.0099635422 0.0051148204 -19.681236 0 504600 -19.681236 -19.681236 0.0071256031 0.0088827761 0.008765452 0.003728581 -19.681236 0 504700 -19.681236 -19.681236 0.0025531916 0.0023336292 0.0023569849 0.0029689606 -19.681236 0 504785 -19.681236 -19.681236 0.00082812538 0.00047072317 0.00049355814 0.0015200948 -19.681236 0 Loop time of 24.3903 on 1 procs for 667 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6803348426 -19.6812362004 -19.6812362004 Force two-norm initial, final = 0.168509 7.00431e-06 Force max component initial, final = 0.163417 6.38015e-06 Final line search alpha, max atom move = 1 6.38015e-06 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.51 | 23.51 | 23.51 | 0.0 | 96.39 Neigh | 0.2389 | 0.2389 | 0.2389 | 0.0 | 0.98 Comm | 0.22487 | 0.22487 | 0.22487 | 0.0 | 0.92 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0018528 | 0.0018528 | 0.0018528 | 0.0 | 0.01 Other | | 0.4139 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134684 ave 134684 max 134684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134684 Ave neighs/atom = 1161.07 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 : 504785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504785 -19.674491 -19.674491 8.1608013 1.7091214 -1.2740021 24.047285 -19.674491 0 504800 -19.674776 -19.674776 -1.4622711 -4.9187376 4.8061255 -4.2742011 -19.674776 0 504900 -19.674833 -19.674833 -0.061271275 0.035462673 -0.2933905 0.074114003 -19.674833 0 505000 -19.674839 -19.674839 0.20259808 0.39029556 0.13312632 0.084372362 -19.674839 0 505100 -19.674841 -19.674841 -0.32430735 -0.19548527 -0.41441513 -0.36302165 -19.674841 0 505200 -19.674843 -19.674843 -0.0059391773 -0.00023628031 -0.010668251 -0.0069130002 -19.674843 0 505300 -19.674843 -19.674843 -0.00036661295 -0.00088928132 0.00070397424 -0.00091453177 -19.674843 0 505400 -19.674843 -19.674843 -9.9587443e-05 4.2912606e-05 -6.254465e-05 -0.00027913029 -19.674843 0 505497 -19.674843 -19.674843 -7.1050043e-07 -7.1346826e-07 -7.2651643e-07 -6.9151659e-07 -19.674843 0 Loop time of 29.3189 on 1 procs for 712 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 = -19.6744908633 -19.6748427289 -19.6748427289 Force two-norm initial, final = 0.103106 1.12352e-08 Force max component initial, final = 0.100976 3.05157e-09 Final line search alpha, max atom move = 0.5 1.52579e-09 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.395 | 28.395 | 28.395 | 0.0 | 96.85 Neigh | 0.18229 | 0.18229 | 0.18229 | 0.0 | 0.62 Comm | 0.29072 | 0.29072 | 0.29072 | 0.0 | 0.99 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.0027061 | 0.0027061 | 0.0027061 | 0.0 | 0.01 Other | | 0.4481 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134696 ave 134696 max 134696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134696 Ave neighs/atom = 1161.17 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 : 505497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505497 -19.663492 -19.663492 13.624343 -4.0147142 3.7369458 41.150799 -19.663492 0 505500 -19.663559 -19.663559 7.8337742 4.8465587 3.7768233 14.877941 -19.663559 0 505600 -19.664466 -19.664466 0.21913923 0.63893983 0.21250812 -0.19403026 -19.664466 0 505700 -19.664468 -19.664468 -0.1562758 -0.10571574 -0.1218739 -0.24123776 -19.664468 0 505800 -19.664468 -19.664468 -0.0056137895 -0.0080494823 -0.017543225 0.008751339 -19.664468 0 505900 -19.664468 -19.664468 0.026382125 0.020693135 0.013363141 0.045090098 -19.664468 0 506000 -19.664468 -19.664468 0.0015498073 0.0007427556 0.0025870877 0.0013195785 -19.664468 0 506100 -19.664468 -19.664468 -4.1675193e-05 1.3758816e-05 0.00016091155 -0.00029969595 -19.664468 0 506200 -19.664468 -19.664468 -3.0731344e-05 1.4233758e-05 -1.5325455e-05 -9.1102334e-05 -19.664468 0 506206 -19.664468 -19.664468 5.9030124e-07 -9.3755966e-06 -7.7253146e-06 1.8871815e-05 -19.664468 0 Loop time of 24.3247 on 1 procs for 709 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 = -19.6634915524 -19.6644682186 -19.6644682186 Force two-norm initial, final = 0.177286 3.32063e-07 Force max component initial, final = 0.172839 7.92607e-08 Final line search alpha, max atom move = 0.5 3.96303e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.727 | 23.727 | 23.727 | 0.0 | 97.54 Neigh | 0.13228 | 0.13228 | 0.13228 | 0.0 | 0.54 Comm | 0.1593 | 0.1593 | 0.1593 | 0.0 | 0.65 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0016589 | 0.0016589 | 0.0016589 | 0.0 | 0.01 Other | | 0.3045 | | | 1.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134589 ave 134589 max 134589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134589 Ave neighs/atom = 1160.25 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506206 -19.654293 -19.654293 12.372984 -3.8677163 3.3315535 37.655116 -19.654293 0 506300 -19.655099 -19.655099 -0.16879374 -0.4520088 -0.62705429 0.57268187 -19.655099 0 506400 -19.655107 -19.655107 -0.021278977 -0.0020082682 -0.0096802766 -0.052148387 -19.655107 0 506500 -19.655107 -19.655107 0.0019250634 0.0025012083 0.001871102 0.0014028799 -19.655107 0 506600 -19.655107 -19.655107 5.4185431e-05 0.001471206 0.0002613196 -0.0015699693 -19.655107 0 506637 -19.655107 -19.655107 3.8169365e-06 3.3766099e-06 3.4369898e-06 4.6372097e-06 -19.655107 0 Loop time of 13.3794 on 1 procs for 431 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6542927799 -19.6551071602 -19.6551071602 Force two-norm initial, final = 0.162286 6.35405e-08 Force max component initial, final = 0.158222 1.94844e-08 Final line search alpha, max atom move = 0.5 9.7422e-09 Iterations, force evaluations = 431 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.923 | 12.923 | 12.923 | 0.0 | 96.59 Neigh | 0.14803 | 0.14803 | 0.14803 | 0.0 | 1.11 Comm | 0.12255 | 0.12255 | 0.12255 | 0.0 | 0.92 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.0013566 | 0.0013566 | 0.0013566 | 0.0 | 0.01 Other | | 0.1842 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134569 ave 134569 max 134569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134569 Ave neighs/atom = 1160.08 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 506637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506637 -19.646483 -19.646483 10.616504 -3.4913604 2.814536 32.526337 -19.646483 0 506700 -19.647071 -19.647071 -0.21529872 -0.36964528 -0.40861581 0.13236493 -19.647071 0 506800 -19.647094 -19.647094 -0.11628084 -0.25558418 -0.19861061 0.10535226 -19.647094 0 506900 -19.647094 -19.647094 -0.025666654 -0.058519706 -0.04177452 0.023294264 -19.647094 0 507000 -19.647094 -19.647094 -0.0041681665 0.003405915 -0.019925233 0.0040148188 -19.647094 0 507100 -19.647094 -19.647094 6.9203532e-05 5.4016212e-05 9.4672164e-05 5.892222e-05 -19.647094 0 507200 -19.647094 -19.647094 -0.00013040315 0.0001947254 -5.7167602e-05 -0.00052876724 -19.647094 0 507300 -19.647094 -19.647094 -1.0423663e-07 -1.1448447e-06 1.5771768e-07 6.7441709e-07 -19.647094 0 507349 -19.647094 -19.647094 2.9752464e-09 1.4074974e-09 4.0732882e-09 3.4449535e-09 -19.647094 0 Loop time of 21.4463 on 1 procs for 712 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6464834427 -19.6470940384 -19.6470940384 Force two-norm initial, final = 0.140241 3.3227e-10 Force max component initial, final = 0.136725 7.85519e-11 Final line search alpha, max atom move = 0.5 3.9276e-11 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.617 | 20.617 | 20.617 | 0.0 | 96.13 Neigh | 0.12137 | 0.12137 | 0.12137 | 0.0 | 0.57 Comm | 0.2582 | 0.2582 | 0.2582 | 0.0 | 1.20 Output | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.00 Modify | 0.0029173 | 0.0029173 | 0.0029173 | 0.0 | 0.01 Other | | 0.4461 | | | 2.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134537 ave 134537 max 134537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134537 Ave neighs/atom = 1159.8 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 507349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507349 -19.640164 -19.640164 8.6199751 -2.9503908 2.250908 26.559408 -19.640164 0 507400 -19.640551 -19.640551 0.10306034 -0.67517245 0.044553515 0.93979996 -19.640551 0 507500 -19.640575 -19.640575 0.37108127 0.18884012 0.56579266 0.35861102 -19.640575 0 507600 -19.640577 -19.640577 -0.057128408 -0.039444402 0.13391688 -0.2658577 -19.640577 0 507700 -19.640577 -19.640577 -0.0035756686 -0.0029282032 -0.0076888892 -0.00010991343 -19.640577 0 507800 -19.640577 -19.640577 -0.0047062174 -0.0099459438 -0.0095927414 0.0054200329 -19.640577 0 507900 -19.640577 -19.640577 0.0015532495 0.001104851 0.0016654439 0.0018894534 -19.640577 0 508000 -19.640577 -19.640577 0.00033149534 0.0013688548 0.0008409822 -0.001215351 -19.640577 0 508070 -19.640577 -19.640577 -4.7350128e-08 3.4550718e-07 -1.0956043e-06 6.0804669e-07 -19.640577 0 Loop time of 26.4639 on 1 procs for 721 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 = -19.6401641385 -19.6405770482 -19.6405770482 Force two-norm initial, final = 0.114563 2.51538e-07 Force max component initial, final = 0.111681 5.62065e-08 Final line search alpha, max atom move = 0.5 2.81033e-08 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.286 | 25.286 | 25.286 | 0.0 | 95.55 Neigh | 0.11078 | 0.11078 | 0.11078 | 0.0 | 0.42 Comm | 0.4477 | 0.4477 | 0.4477 | 0.0 | 1.69 Output | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.00 Modify | 0.0036013 | 0.0036013 | 0.0036013 | 0.0 | 0.01 Other | | 0.6155 | | | 2.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134490 ave 134490 max 134490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134490 Ave neighs/atom = 1159.4 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 : 508070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508070 -19.635358 -19.635358 6.5474548 -2.3181857 1.6804433 20.280107 -19.635358 0 508100 -19.635588 -19.635588 0.85399194 1.2473191 -0.10784434 1.422501 -19.635588 0 508200 -19.635603 -19.635603 -0.13570818 -0.038909259 0.21048586 -0.57870113 -19.635603 0 508300 -19.635604 -19.635604 0.089412537 0.25984842 -0.053571959 0.061961147 -19.635604 0 508400 -19.635604 -19.635604 -0.081802428 -0.0036472217 -0.13141379 -0.11034627 -19.635604 0 508500 -19.635605 -19.635605 0.015316234 0.033729311 0.018843641 -0.0066242492 -19.635605 0 508600 -19.635605 -19.635605 0.011210884 0.017975394 0.015363994 0.00029326421 -19.635605 0 508700 -19.635605 -19.635605 0.0087390768 -0.0027564222 0.0035378329 0.02543582 -19.635605 0 508800 -19.635605 -19.635605 2.5597243e-05 2.8319889e-05 2.0515399e-05 2.7956441e-05 -19.635605 0 508880 -19.635605 -19.635605 -0.00028552607 -0.00096445464 -0.00022187615 0.00032975258 -19.635605 0 Loop time of 28.8136 on 1 procs for 810 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6353583653 -19.6356046364 -19.6356046364 Force two-norm initial, final = 0.087518 4.67348e-06 Force max component initial, final = 0.0853014 4.05767e-06 Final line search alpha, max atom move = 1 4.05767e-06 Iterations, force evaluations = 810 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.667 | 27.667 | 27.667 | 0.0 | 96.02 Neigh | 0.11091 | 0.11091 | 0.11091 | 0.0 | 0.38 Comm | 0.37317 | 0.37317 | 0.37317 | 0.0 | 1.30 Output | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.00 Modify | 0.0039389 | 0.0039389 | 0.0039389 | 0.0 | 0.01 Other | | 0.6579 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134409 ave 134409 max 134409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134409 Ave neighs/atom = 1158.7 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508880 -19.632057 -19.632057 4.482307 -1.6204028 1.1523192 13.915005 -19.632057 0 508900 -19.632164 -19.632164 -0.98110744 -1.5860036 0.071484804 -1.4288036 -19.632164 0 509000 -19.632178 -19.632178 -0.001094398 0.0086608317 -0.01906725 0.0071232239 -19.632178 0 509100 -19.632178 -19.632178 -0.091982461 -0.11730524 0.013565377 -0.17220752 -19.632178 0 509200 -19.632178 -19.632178 0.017643328 0.036521766 0.011325636 0.0050825827 -19.632178 0 509300 -19.632178 -19.632178 -0.037351716 -0.032147683 -0.037838253 -0.042069212 -19.632178 0 509400 -19.632178 -19.632178 -0.0091018331 -0.014836028 -0.013419495 0.00095002403 -19.632178 0 509500 -19.632178 -19.632178 0.00046759746 -0.0027192497 -0.0017867321 0.0059087741 -19.632178 0 509600 -19.632178 -19.632178 -0.00050878866 -6.7331396e-05 -0.00090676151 -0.00055227307 -19.632178 0 509634 -19.632178 -19.632178 0.00013068868 -0.00021951997 0.00047904104 0.00013254498 -19.632178 0 Loop time of 25.0997 on 1 procs for 754 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6320568752 -19.632178388 -19.632178388 Force two-norm initial, final = 0.0600998 2.49826e-06 Force max component initial, final = 0.0585419 2.01566e-06 Final line search alpha, max atom move = 1 2.01566e-06 Iterations, force evaluations = 754 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.023 | 24.023 | 24.023 | 0.0 | 95.71 Neigh | 0.065483 | 0.065483 | 0.065483 | 0.0 | 0.26 Comm | 0.35688 | 0.35688 | 0.35688 | 0.0 | 1.42 Output | 0.019461 | 0.019461 | 0.019461 | 0.0 | 0.08 Modify | 0.010344 | 0.010344 | 0.010344 | 0.0 | 0.04 Other | | 0.6243 | | | 2.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14248 ave 14248 max 14248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134365 ave 134365 max 134365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134365 Ave neighs/atom = 1158.32 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 : 509634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509634 -19.630243 -19.630243 2.4576316 -0.8961832 0.62405449 7.6450236 -19.630243 0 509700 -19.630284 -19.630284 0.039817215 0.043035693 0.033716836 0.042699117 -19.630284 0 509800 -19.630285 -19.630285 0.097834542 0.021843867 0.12578855 0.14587121 -19.630285 0 509900 -19.630285 -19.630285 0.0020863275 -0.0034676682 0.0091486957 0.00057795516 -19.630285 0 510000 -19.630285 -19.630285 0.004307238 0.0054489267 0.0065460406 0.00092674662 -19.630285 0 510100 -19.630285 -19.630285 -0.0028146721 -0.004332779 -0.020310191 0.016198953 -19.630285 0 510200 -19.630285 -19.630285 -0.016056042 0.011381633 -0.037743397 -0.021806361 -19.630285 0 510300 -19.630285 -19.630285 0.011280195 0.014953561 0.0096148168 0.0092722081 -19.630285 0 510400 -19.630285 -19.630285 0.00081695683 0.0035511308 0.0021779213 -0.0032781816 -19.630285 0 510500 -19.630285 -19.630285 0.00018490143 -3.5829478e-05 0.00033315933 0.00025737444 -19.630285 0 510600 -19.630285 -19.630285 1.2841805e-05 3.6444281e-05 -1.0983342e-05 1.3064475e-05 -19.630285 0 510700 -19.630285 -19.630285 -1.4473554e-08 -5.2561442e-08 8.6416174e-09 4.9916336e-10 -19.630285 0 510800 -19.630285 -19.630285 -4.3193766e-09 -5.7861649e-09 -2.3695097e-09 -4.8024552e-09 -19.630285 0 510836 -19.630285 -19.630285 -1.0244275e-09 -1.204004e-09 -1.1874243e-09 -6.8185423e-10 -19.630285 0 Loop time of 38.503 on 1 procs for 1202 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6302428334 -19.630284966 -19.630284966 Force two-norm initial, final = 0.033091 7.81238e-12 Force max component initial, final = 0.0321684 5.06665e-12 Final line search alpha, max atom move = 1 5.06665e-12 Iterations, force evaluations = 1202 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.905 | 36.905 | 36.905 | 0.0 | 95.85 Neigh | 0.034186 | 0.034186 | 0.034186 | 0.0 | 0.09 Comm | 0.64182 | 0.64182 | 0.64182 | 0.0 | 1.67 Output | 0.0014281 | 0.0014281 | 0.0014281 | 0.0 | 0.00 Modify | 0.0055857 | 0.0055857 | 0.0055857 | 0.0 | 0.01 Other | | 0.9152 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134322 ave 134322 max 134322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134322 Ave neighs/atom = 1157.95 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 : 510836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510836 -19.629905 -19.629905 0.51484043 -0.13116568 0.11960873 1.5560783 -19.629905 0 510900 -19.629913 -19.629913 -0.039766824 -0.0042046949 -0.078114642 -0.036981135 -19.629913 0 511000 -19.629913 -19.629913 -0.028381604 0.034741647 -0.069736602 -0.050149858 -19.629913 0 511100 -19.629913 -19.629913 -0.010885407 -0.0292201 -7.5188731e-05 -0.0033609334 -19.629913 0 511200 -19.629913 -19.629913 0.017005806 -0.0039307207 0.059291929 -0.0043437908 -19.629913 0 511300 -19.629913 -19.629913 -0.0019313965 -0.0096246025 -0.0015802237 0.0054106367 -19.629913 0 511400 -19.629913 -19.629913 -0.00020749348 -0.00058007005 0.0034050122 -0.0034474226 -19.629913 0 511500 -19.629913 -19.629913 2.5344827e-05 -2.2432777e-05 3.8902317e-05 5.9564941e-05 -19.629913 0 511547 -19.629913 -19.629913 -3.2182051e-09 1.7757274e-06 -2.8804325e-06 1.0950505e-06 -19.629913 0 Loop time of 21.4702 on 1 procs for 711 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6299049873 -19.629913481 -19.629913481 Force two-norm initial, final = 0.00715057 2.25073e-08 Force max component initial, final = 0.00654818 1.21214e-08 Final line search alpha, max atom move = 0.5 6.06072e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.6 | 20.6 | 20.6 | 0.0 | 95.95 Neigh | 0.026518 | 0.026518 | 0.026518 | 0.0 | 0.12 Comm | 0.3419 | 0.3419 | 0.3419 | 0.0 | 1.59 Output | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.00 Modify | 0.0041835 | 0.0041835 | 0.0041835 | 0.0 | 0.02 Other | | 0.4967 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134365 ave 134365 max 134365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134365 Ave neighs/atom = 1158.32 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 : 511547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511547 -19.631041 -19.631041 -1.4218924 0.55192384 -0.34949158 -4.4681093 -19.631041 0 511600 -19.631059 -19.631059 -0.071537736 -0.0071325888 -0.013897259 -0.19358336 -19.631059 0 511700 -19.63106 -19.63106 -0.028246449 -0.083599114 0.040663423 -0.041803655 -19.63106 0 511800 -19.63106 -19.63106 -0.045973839 -0.02079235 -0.13623525 0.019106085 -19.63106 0 511900 -19.631061 -19.631061 -0.0021760579 -0.041635515 0.00046558529 0.034641756 -19.631061 0 512000 -19.631061 -19.631061 0.0010878992 0.001179754 0.00095422673 0.0011297169 -19.631061 0 512100 -19.631061 -19.631061 2.6083434e-06 8.0996176e-06 4.6973389e-06 -4.9719262e-06 -19.631061 0 512200 -19.631061 -19.631061 -1.9877211e-06 3.7808133e-07 7.4449596e-07 -7.0857405e-06 -19.631061 0 512300 -19.631061 -19.631061 -1.7941837e-08 -1.3231977e-08 -1.3760239e-08 -2.6833294e-08 -19.631061 0 512400 -19.631061 -19.631061 -2.0485693e-08 -2.6347006e-08 -2.6716777e-08 -8.3932964e-09 -19.631061 0 512500 -19.631061 -19.631061 -7.0178383e-10 -1.0638067e-09 -1.0233554e-09 -1.8189386e-11 -19.631061 0 512531 -19.631061 -19.631061 -8.0897137e-12 2.0726716e-11 3.2812027e-11 -7.7807884e-11 -19.631061 0 Loop time of 32.437 on 1 procs for 984 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6310410954 -19.6310605852 -19.6310605852 Force two-norm initial, final = 0.0194457 5.91773e-13 Force max component initial, final = 0.0188027 3.27432e-13 Final line search alpha, max atom move = 1 3.27432e-13 Iterations, force evaluations = 984 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.048 | 31.048 | 31.048 | 0.0 | 95.72 Neigh | 0.019177 | 0.019177 | 0.019177 | 0.0 | 0.06 Comm | 0.46875 | 0.46875 | 0.46875 | 0.0 | 1.45 Output | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.00 Modify | 0.0055556 | 0.0055556 | 0.0055556 | 0.0 | 0.02 Other | | 0.8944 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134384 ave 134384 max 134384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134384 Ave neighs/atom = 1158.48 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 : 512531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512531 -19.633661 -19.633661 -3.2966718 1.2249975 -0.84355972 -10.271453 -19.633661 0 512600 -19.633732 -19.633732 -0.10633618 0.32169886 -0.82176191 0.18105451 -19.633732 0 512700 -19.633734 -19.633734 0.037918374 0.079678437 0.081935706 -0.047859022 -19.633734 0 512800 -19.633734 -19.633734 0.023681832 0.008850606 0.051148602 0.011046288 -19.633734 0 512900 -19.633734 -19.633734 0.0013252523 0.0001919266 -0.00061432058 0.0043981509 -19.633734 0 513000 -19.633734 -19.633734 -0.00051038318 -8.4291593e-05 -0.0030742334 0.0016273755 -19.633734 0 513100 -19.633734 -19.633734 -0.0017529671 -0.0020878267 -0.00093382834 -0.0022372461 -19.633734 0 513200 -19.633734 -19.633734 -2.426741e-05 -5.8613628e-05 5.3403922e-05 -6.7592525e-05 -19.633734 0 513204 -19.633734 -19.633734 2.532931e-06 1.4218923e-05 7.3913152e-06 -1.4011446e-05 -19.633734 0 Loop time of 22.5552 on 1 procs for 673 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6336605011 -19.6337343838 -19.6337343838 Force two-norm initial, final = 0.0443981 9.53029e-08 Force max component initial, final = 0.0432221 5.98249e-08 Final line search alpha, max atom move = 1 5.98249e-08 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.437 | 21.437 | 21.437 | 0.0 | 95.04 Neigh | 0.10532 | 0.10532 | 0.10532 | 0.0 | 0.47 Comm | 0.38589 | 0.38589 | 0.38589 | 0.0 | 1.71 Output | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.00 Modify | 0.019387 | 0.019387 | 0.019387 | 0.0 | 0.09 Other | | 0.6069 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134412 ave 134412 max 134412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134412 Ave neighs/atom = 1158.72 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 : 513204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513204 -19.637778 -19.637778 -5.1144797 1.8371688 -1.2767416 -15.903866 -19.637778 0 513300 -19.637945 -19.637945 0.11498389 -0.28196015 0.97108898 -0.34417717 -19.637945 0 513400 -19.637948 -19.637948 -0.0013286952 0.0038366698 -0.027177188 0.019354432 -19.637948 0 513500 -19.637948 -19.637948 -0.06516763 -0.0097702061 -0.051618159 -0.13411453 -19.637948 0 513600 -19.637948 -19.637948 0.0030251812 -0.036547493 0.068424976 -0.022801939 -19.637948 0 513700 -19.637948 -19.637948 0.0055955205 0.015091816 -0.005689168 0.007383913 -19.637948 0 513800 -19.637948 -19.637948 9.0415103e-05 -0.00020004644 0.00044966379 2.162796e-05 -19.637948 0 513900 -19.637948 -19.637948 1.9807754e-05 -6.9167024e-05 5.8389048e-05 7.0201237e-05 -19.637948 0 513907 -19.637948 -19.637948 -6.0942439e-05 -0.00038152698 -6.4261805e-05 0.00026296147 -19.637948 0 Loop time of 25.7316 on 1 procs for 703 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6377784469 -19.6379484449 -19.6379484449 Force two-norm initial, final = 0.0686392 2.52681e-06 Force max component initial, final = 0.066915 1.60492e-06 Final line search alpha, max atom move = 1 1.60492e-06 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.82 | 24.82 | 24.82 | 0.0 | 96.46 Neigh | 0.15948 | 0.15948 | 0.15948 | 0.0 | 0.62 Comm | 0.29311 | 0.29311 | 0.29311 | 0.0 | 1.14 Output | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.00 Modify | 0.002908 | 0.002908 | 0.002908 | 0.0 | 0.01 Other | | 0.4554 | | | 1.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134369 ave 134369 max 134369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134369 Ave neighs/atom = 1158.35 Neighbor list builds = 47 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513907 -19.643407 -19.643407 -6.8809871 2.3502486 -1.7457686 -21.247441 -19.643407 0 514000 -19.643709 -19.643709 0.26864439 0.81239725 0.0011719792 -0.0076360482 -19.643709 0 514100 -19.643711 -19.643711 -0.0056774833 0.015207857 0.081427051 -0.11366736 -19.643711 0 514200 -19.643711 -19.643711 -0.0041595101 -0.016148459 -0.0011154436 0.004785372 -19.643711 0 514300 -19.643711 -19.643711 -0.00059323977 -0.0028712676 0.0025704786 -0.0014789303 -19.643711 0 514400 -19.643711 -19.643711 0.0033193465 0.0070663102 -0.0012682612 0.0041599905 -19.643711 0 514500 -19.643711 -19.643711 -0.0012984757 -0.0018696964 -0.00083477952 -0.0011909513 -19.643711 0 514566 -19.643711 -19.643711 0.0001458875 0.00020810177 0.00012992447 9.9636241e-05 -19.643711 0 Loop time of 23.5559 on 1 procs for 659 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6434070656 -19.6437112826 -19.6437112826 Force two-norm initial, final = 0.0916381 1.15539e-06 Force max component initial, final = 0.0893809 8.75161e-07 Final line search alpha, max atom move = 1 8.75161e-07 Iterations, force evaluations = 659 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.703 | 22.703 | 22.703 | 0.0 | 96.38 Neigh | 0.1591 | 0.1591 | 0.1591 | 0.0 | 0.68 Comm | 0.2558 | 0.2558 | 0.2558 | 0.0 | 1.09 Output | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.00 Modify | 0.0027506 | 0.0027506 | 0.0027506 | 0.0 | 0.01 Other | | 0.4349 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134418 ave 134418 max 134418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134418 Ave neighs/atom = 1158.78 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 : 514566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514566 -19.650533 -19.650533 -8.5333779 2.8190872 -2.2098326 -26.209388 -19.650533 0 514600 -19.65096 -19.65096 -1.6456136 0.091020528 -0.90668656 -4.1211749 -19.65096 0 514700 -19.651 -19.651 0.12546825 -0.07288626 0.37120862 0.078082375 -19.651 0 514800 -19.651001 -19.651001 0.088259624 0.16134915 0.12184927 -0.018419545 -19.651001 0 514900 -19.651001 -19.651001 0.021577339 -0.030168871 0.00017150751 0.094729379 -19.651001 0 515000 -19.651002 -19.651002 0.040330367 0.023494889 0.030384642 0.06711157 -19.651002 0 515076 -19.651002 -19.651002 -0.00052323294 -0.00045300762 -0.00051685269 -0.00059983853 -19.651002 0 Loop time of 16.5302 on 1 procs for 510 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6505325789 -19.6510015739 -19.6510015739 Force two-norm initial, final = 0.113002 5.00613e-06 Force max component initial, final = 0.110226 2.52271e-06 Final line search alpha, max atom move = 1 2.52271e-06 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.822 | 15.822 | 15.822 | 0.0 | 95.72 Neigh | 0.14796 | 0.14796 | 0.14796 | 0.0 | 0.90 Comm | 0.17527 | 0.17527 | 0.17527 | 0.0 | 1.06 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.0023544 | 0.0023544 | 0.0023544 | 0.0 | 0.01 Other | | 0.3817 | | | 2.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134503 ave 134503 max 134503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134503 Ave neighs/atom = 1159.51 Neighbor list builds = 41 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 : 515076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515076 -19.65908 -19.65908 -10.00069 3.1644101 -2.5986243 -30.567857 -19.65908 0 515100 -19.659652 -19.659652 0.72526007 0.12415391 -1.4760864 3.5277127 -19.659652 0 515200 -19.65972 -19.65972 0.087156319 -0.15695103 0.89996974 -0.48154976 -19.65972 0 515300 -19.659722 -19.659722 0.18299757 0.30236543 0.10000683 0.14662046 -19.659722 0 515400 -19.659724 -19.659724 0.059534681 0.087268737 -0.12582488 0.21716019 -19.659724 0 515500 -19.659729 -19.659729 0.015658736 0.039388837 -0.02460662 0.032193992 -19.659729 0 515600 -19.659729 -19.659729 4.1831752e-05 -0.00052878824 0.0005480203 0.0001062632 -19.659729 0 515700 -19.659729 -19.659729 0.00017733359 8.2119226e-05 0.00013385897 0.00031602256 -19.659729 0 515782 -19.659729 -19.659729 -1.480343e-09 -3.6597437e-07 2.3713909e-07 1.2439425e-07 -19.659729 0 Loop time of 22.8203 on 1 procs for 706 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6590804028 -19.6597285475 -19.6597285475 Force two-norm initial, final = 0.131728 2.99215e-08 Force max component initial, final = 0.128515 6.66307e-09 Final line search alpha, max atom move = 0.5 3.33153e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.757 | 21.757 | 21.757 | 0.0 | 95.34 Neigh | 0.15864 | 0.15864 | 0.15864 | 0.0 | 0.70 Comm | 0.32823 | 0.32823 | 0.32823 | 0.0 | 1.44 Output | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.00 Modify | 0.015988 | 0.015988 | 0.015988 | 0.0 | 0.07 Other | | 0.5602 | | | 2.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134541 ave 134541 max 134541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134541 Ave neighs/atom = 1159.84 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 : 515782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515782 -19.668851 -19.668851 -11.22548 3.269444 -2.9967723 -33.949112 -19.668851 0 515800 -19.669543 -19.669543 1.4038474 1.728227 2.0984272 0.38488804 -19.669543 0 515900 -19.669662 -19.669662 0.10685749 0.16436027 0.070443186 0.085769014 -19.669662 0 516000 -19.669663 -19.669663 -0.014628945 0.098661288 0.00087123689 -0.14341936 -19.669663 0 516100 -19.669663 -19.669663 0.09877671 -0.22938816 0.40201917 0.12369913 -19.669663 0 516200 -19.669664 -19.669664 -0.000308165 0.0010408023 -0.026081168 0.024115871 -19.669664 0 516300 -19.669664 -19.669664 -0.005029926 -0.016892264 -0.00087499222 0.0026774786 -19.669664 0 516400 -19.669664 -19.669664 -0.00678317 -0.0078701309 -0.0058885263 -0.0065908527 -19.669664 0 516488 -19.669664 -19.669664 -1.1501366e-06 -1.1305936e-06 -3.5657936e-07 -1.9632368e-06 -19.669664 0 Loop time of 19.7927 on 1 procs for 706 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 = -19.668851404 -19.6696637145 -19.6696637145 Force two-norm initial, final = 0.146216 6.51167e-07 Force max component initial, final = 0.142678 1.53172e-07 Final line search alpha, max atom move = 0.5 7.65859e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.881 | 18.881 | 18.881 | 0.0 | 95.39 Neigh | 0.26885 | 0.26885 | 0.26885 | 0.0 | 1.36 Comm | 0.26082 | 0.26082 | 0.26082 | 0.0 | 1.32 Output | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.00 Modify | 0.0030587 | 0.0030587 | 0.0030587 | 0.0 | 0.02 Other | | 0.3788 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134502 ave 134502 max 134502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134502 Ave neighs/atom = 1159.5 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 : 516488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516488 -19.679424 -19.679424 -11.870601 3.2579437 -3.2358073 -35.63394 -19.679424 0 516500 -19.680161 -19.680161 1.1961109 1.6205654 1.829224 0.13854332 -19.680161 0 516600 -19.680334 -19.680334 -0.1233985 -0.10947767 -0.10028791 -0.1604299 -19.680334 0 516700 -19.680334 -19.680334 -0.010714952 0.0027664566 0.057556678 -0.09246799 -19.680334 0 516800 -19.680334 -19.680334 0.0029833357 -0.00011486642 -0.021621607 0.03068648 -19.680334 0 516900 -19.680334 -19.680334 0.0089633097 0.023535244 -0.0027016374 0.0060563219 -19.680334 0 517000 -19.680334 -19.680334 0.022928872 0.03467776 0.014728998 0.019379858 -19.680334 0 517100 -19.680334 -19.680334 0.0016684146 0.0059501256 4.9210593e-05 -0.00099409237 -19.680334 0 517200 -19.680334 -19.680334 0.00015188093 1.7619345e-05 3.2510002e-05 0.00040551343 -19.680334 0 517206 -19.680334 -19.680334 0.00010514521 9.872725e-05 0.00011146551 0.00010524287 -19.680334 0 Loop time of 22.2705 on 1 procs for 718 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6794237322 -19.6803342096 -19.6803342096 Force two-norm initial, final = 0.153425 8.64416e-07 Force max component initial, final = 0.149698 4.68101e-07 Final line search alpha, max atom move = 1 4.68101e-07 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.191 | 21.191 | 21.191 | 0.0 | 95.15 Neigh | 0.23499 | 0.23499 | 0.23499 | 0.0 | 1.06 Comm | 0.30287 | 0.30287 | 0.30287 | 0.0 | 1.36 Output | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.00 Modify | 0.0033011 | 0.0033011 | 0.0033011 | 0.0 | 0.01 Other | | 0.5379 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134614 ave 134614 max 134614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134614 Ave neighs/atom = 1160.47 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 : 517206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517206 -19.690022 -19.690022 -11.612548 3.0499358 -3.2289428 -34.658636 -19.690022 0 517300 -19.690885 -19.690885 0.44504028 0.98406224 -0.25683924 0.60789785 -19.690885 0 517400 -19.690897 -19.690897 0.012287862 0.007739484 -0.0079638766 0.037087979 -19.690897 0 517500 -19.690897 -19.690897 -0.0024330758 -0.0026673081 0.0047060668 -0.0093379862 -19.690897 0 517561 -19.690897 -19.690897 5.5100843e-06 6.0795948e-06 1.3714726e-05 -3.2640675e-06 -19.690897 0 Loop time of 11.4108 on 1 procs for 355 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 = -19.6900217387 -19.6908973119 -19.6908973119 Force two-norm initial, final = 0.149213 1.16581e-06 Force max component initial, final = 0.14554 2.2404e-07 Final line search alpha, max atom move = 0.5 1.1202e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.729 | 10.729 | 10.729 | 0.0 | 94.02 Neigh | 0.26211 | 0.26211 | 0.26211 | 0.0 | 2.30 Comm | 0.20774 | 0.20774 | 0.20774 | 0.0 | 1.82 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0014894 | 0.0014894 | 0.0014894 | 0.0 | 0.01 Other | | 0.2105 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134724 ave 134724 max 134724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134724 Ave neighs/atom = 1161.41 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 : 517561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517561 -19.6994 -19.6994 -10.095158 2.5072743 -2.9144793 -29.878268 -19.6994 0 517600 -19.700022 -19.700022 -0.50931856 0.707815 0.57278373 -2.8085544 -19.700022 0 517700 -19.700063 -19.700063 -0.30045601 0.048279692 -0.39586718 -0.55378055 -19.700063 0 517800 -19.700064 -19.700064 -0.072429829 -0.13439733 -0.13917537 0.056283212 -19.700064 0 517900 -19.700064 -19.700064 -0.013268241 -0.013055308 -0.0052764706 -0.021472945 -19.700064 0 518000 -19.700065 -19.700065 -0.0045355622 -0.0028121722 -0.0038841859 -0.0069103285 -19.700065 0 518100 -19.700065 -19.700065 -0.0069732209 -0.0069025549 0.0001056844 -0.014122792 -19.700065 0 518183 -19.700065 -19.700065 0.0003946567 0.00055197588 9.3031022e-05 0.00053896321 -19.700065 0 Loop time of 19.2522 on 1 procs for 622 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6993996664 -19.7000645974 -19.7000645974 Force two-norm initial, final = 0.12867 3.77343e-06 Force max component initial, final = 0.125416 2.31586e-06 Final line search alpha, max atom move = 1 2.31586e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.484 | 18.484 | 18.484 | 0.0 | 96.01 Neigh | 0.18384 | 0.18384 | 0.18384 | 0.0 | 0.95 Comm | 0.18142 | 0.18142 | 0.18142 | 0.0 | 0.94 Output | 0.016759 | 0.016759 | 0.016759 | 0.0 | 0.09 Modify | 0.0035884 | 0.0035884 | 0.0035884 | 0.0 | 0.02 Other | | 0.3826 | | | 1.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134802 ave 134802 max 134802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134802 Ave neighs/atom = 1162.09 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 : 518183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518183 -19.705914 -19.705914 -6.8976638 1.7154446 -2.116603 -20.291833 -19.705914 0 518200 -19.706199 -19.706199 -0.92044262 -0.86576018 -0.38209016 -1.5134775 -19.706199 0 518300 -19.706243 -19.706243 0.70574875 0.13996898 0.5114188 1.4658585 -19.706243 0 518400 -19.706247 -19.706247 0.016801871 0.28635998 -0.079577914 -0.15637645 -19.706247 0 518500 -19.706247 -19.706247 -0.084950071 -0.21093746 -0.16334518 0.11943243 -19.706247 0 518600 -19.706248 -19.706248 0.021729747 0.012410013 0.17732644 -0.12454721 -19.706248 0 518700 -19.706248 -19.706248 0.054642042 0.058936241 0.035215969 0.069773917 -19.706248 0 518800 -19.706249 -19.706249 -0.032253564 -0.054703101 -0.031065019 -0.010992571 -19.706249 0 518900 -19.706249 -19.706249 -0.043011648 -0.11391122 -0.09809628 0.082972552 -19.706249 0 519000 -19.706249 -19.706249 0.009897368 0.0037107977 0.017229152 0.0087521541 -19.706249 0 519100 -19.706249 -19.706249 0.0087239243 0.004805556 0.012813491 0.0085527256 -19.706249 0 519200 -19.706249 -19.706249 0.00012696044 0.00065761236 0.00044066326 -0.0007173943 -19.706249 0 519300 -19.706249 -19.706249 -0.00042067133 -0.0005579825 0.000570373 -0.0012744045 -19.706249 0 519400 -19.706249 -19.706249 -0.00059148801 -4.403289e-05 -0.00082791723 -0.00090251392 -19.706249 0 519500 -19.706249 -19.706249 -0.00023383764 -0.00032136562 -9.6686069e-05 -0.00028346123 -19.706249 0 519592 -19.706249 -19.706249 -1.4137578e-09 7.5136865e-08 -8.1402677e-08 2.0245391e-09 -19.706249 0 Loop time of 43.6632 on 1 procs for 1409 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7059142155 -19.7062485877 -19.7062485877 Force two-norm initial, final = 0.087589 2.75484e-08 Force max component initial, final = 0.0851478 5.91184e-09 Final line search alpha, max atom move = 0.5 2.95592e-09 Iterations, force evaluations = 1409 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.049 | 42.049 | 42.049 | 0.0 | 96.30 Neigh | 0.23291 | 0.23291 | 0.23291 | 0.0 | 0.53 Comm | 0.48735 | 0.48735 | 0.48735 | 0.0 | 1.12 Output | 0.0012116 | 0.0012116 | 0.0012116 | 0.0 | 0.00 Modify | 0.0050614 | 0.0050614 | 0.0050614 | 0.0 | 0.01 Other | | 0.8875 | | | 2.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134848 ave 134848 max 134848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134848 Ave neighs/atom = 1162.48 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 : 519592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519592 -19.707983 -19.707983 -2.0459168 0.71725155 -0.85662927 -5.9983728 -19.707983 0 519600 -19.708041 -19.708041 -0.6239932 0.10158818 0.21519761 -2.1887654 -19.708041 0 519700 -19.708069 -19.708069 0.0042503378 -0.039057357 0.16003932 -0.10823095 -19.708069 0 519800 -19.708071 -19.708071 0.027834982 0.035075477 0.043357368 0.0050721019 -19.708071 0 519900 -19.708071 -19.708071 -0.015646478 -0.036292828 -0.055545729 0.044899122 -19.708071 0 520000 -19.708071 -19.708071 0.019827032 0.0039901696 0.018623677 0.036867249 -19.708071 0 520100 -19.708071 -19.708071 0.0063564071 0.0032416515 -0.0017187462 0.017546316 -19.708071 0 520200 -19.708071 -19.708071 0.0010709516 -7.3543907e-05 -0.0024571907 0.0057435893 -19.708071 0 520300 -19.708071 -19.708071 4.7269778e-05 -0.00010427319 -0.00013949282 0.00038557534 -19.708071 0 520400 -19.708071 -19.708071 -0.0001058461 -0.0003377697 -0.0001031855 0.00012341691 -19.708071 0 520500 -19.708071 -19.708071 1.9632819e-06 8.4972638e-06 -2.5207387e-06 -8.6679508e-08 -19.708071 0 520600 -19.708071 -19.708071 3.5341745e-07 1.4305399e-06 -9.530964e-07 5.8280881e-07 -19.708071 0 520649 -19.708071 -19.708071 -1.4194604e-09 -1.443553e-09 -2.4654014e-09 -3.4942677e-10 -19.708071 0 Loop time of 28.8127 on 1 procs for 1057 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 = -19.7079834545 -19.7080709736 -19.7080709736 Force two-norm initial, final = 0.0270918 5.19754e-10 Force max component initial, final = 0.0251646 1.00111e-10 Final line search alpha, max atom move = 0.5 5.00554e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.957 | 27.957 | 27.957 | 0.0 | 97.03 Neigh | 0.092554 | 0.092554 | 0.092554 | 0.0 | 0.32 Comm | 0.24488 | 0.24488 | 0.24488 | 0.0 | 0.85 Output | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.00 Modify | 0.003468 | 0.003468 | 0.003468 | 0.0 | 0.01 Other | | 0.5137 | | | 1.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134790 ave 134790 max 134790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134790 Ave neighs/atom = 1161.98 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 : 520649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520649 -19.704913 -19.704913 3.691145 -0.38930454 0.71254658 10.750193 -19.704913 0 520700 -19.705041 -19.705041 -0.11802714 -0.17531903 -0.017017978 -0.16174439 -19.705041 0 520800 -19.705048 -19.705048 -0.14814813 -0.28635992 -0.044527517 -0.11355697 -19.705048 0 520900 -19.705048 -19.705048 -0.17072192 -0.30225879 -0.028380247 -0.18152672 -19.705048 0 521000 -19.705049 -19.705049 -0.041648126 -0.043497781 -0.039397847 -0.042048751 -19.705049 0 521100 -19.705049 -19.705049 -0.044398682 -0.061758137 -0.10058134 0.029143426 -19.705049 0 521200 -19.705049 -19.705049 -0.011731301 -0.01047467 -0.0010367 -0.023682533 -19.705049 0 521300 -19.705049 -19.705049 -0.011370065 0.00016427809 -0.025380636 -0.0088938363 -19.705049 0 521400 -19.70505 -19.70505 -0.0085630413 -0.026606226 -0.047962492 0.048879594 -19.70505 0 521500 -19.70505 -19.70505 -0.0052081342 -0.020189274 0.0045686793 -3.8080876e-06 -19.70505 0 521600 -19.70505 -19.70505 0.011969504 0.021535192 0.010611051 0.0037622689 -19.70505 0 521700 -19.70505 -19.70505 -0.001924179 0.0041734872 -0.019456954 0.0095109302 -19.70505 0 521800 -19.70505 -19.70505 -0.0091279098 -0.0094645633 -0.011343589 -0.0065755769 -19.70505 0 521900 -19.70505 -19.70505 0.005190608 0.0031440285 0.0043034434 0.008124352 -19.70505 0 522000 -19.70505 -19.70505 -0.0015450248 0.00081389035 -0.0004048251 -0.0050441395 -19.70505 0 522100 -19.70505 -19.70505 -0.00044521265 0.0011587905 -0.00057334455 -0.0019210839 -19.70505 0 522200 -19.70505 -19.70505 5.1856691e-05 3.3791825e-05 9.8687799e-05 2.3090449e-05 -19.70505 0 522300 -19.70505 -19.70505 5.9628713e-06 6.2712938e-06 -5.5561059e-06 1.7173426e-05 -19.70505 0 522400 -19.70505 -19.70505 -3.5163142e-07 -8.6062162e-07 -2.4514987e-07 5.087722e-08 -19.70505 0 522452 -19.70505 -19.70505 -1.3869574e-06 -2.7693987e-06 -4.508314e-07 -9.4064195e-07 -19.70505 0 Loop time of 43.2555 on 1 procs for 1803 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7049131586 -19.7050495614 -19.7050495614 Force two-norm initial, final = 0.046711 1.25835e-08 Force max component initial, final = 0.0450968 1.16193e-08 Final line search alpha, max atom move = 1 1.16193e-08 Iterations, force evaluations = 1803 3601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.08 | 42.08 | 42.08 | 0.0 | 97.28 Neigh | 0.0832 | 0.0832 | 0.0832 | 0.0 | 0.19 Comm | 0.33671 | 0.33671 | 0.33671 | 0.0 | 0.78 Output | 0.016539 | 0.016539 | 0.016539 | 0.0 | 0.04 Modify | 0.0052512 | 0.0052512 | 0.0052512 | 0.0 | 0.01 Other | | 0.7335 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134858 ave 134858 max 134858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134858 Ave neighs/atom = 1162.57 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 : 522452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522452 -19.697418 -19.697418 8.9314882 -1.558835 2.1209327 26.232367 -19.697418 0 522500 -19.697865 -19.697865 -0.53101287 -0.34745212 -0.58818522 -0.65740127 -19.697865 0 522600 -19.697885 -19.697885 -0.24799173 -0.28250372 -0.17730357 -0.2841679 -19.697885 0 522700 -19.697886 -19.697886 -0.0029050843 0.0057771419 -0.0092031474 -0.0052892475 -19.697886 0 522800 -19.697886 -19.697886 0.014162279 0.0050418524 0.018741518 0.018703467 -19.697886 0 522900 -19.697886 -19.697886 5.1561262e-05 -0.00051724315 -9.3310397e-05 0.00076523734 -19.697886 0 523000 -19.697886 -19.697886 1.2900209e-05 1.6634656e-06 1.3054073e-05 2.3983088e-05 -19.697886 0 523100 -19.697886 -19.697886 3.0873537e-06 2.8814138e-06 1.8552062e-06 4.5254411e-06 -19.697886 0 523143 -19.697886 -19.697886 -7.3507486e-07 -1.9761743e-06 -5.1767917e-07 2.8862893e-07 -19.697886 0 Loop time of 17.1799 on 1 procs for 691 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6974184232 -19.697885936 -19.697885936 Force two-norm initial, final = 0.11276 8.69184e-09 Force max component initial, final = 0.110056 8.29389e-09 Final line search alpha, max atom move = 1 8.29389e-09 Iterations, force evaluations = 691 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.675 | 16.675 | 16.675 | 0.0 | 97.06 Neigh | 0.081554 | 0.081554 | 0.081554 | 0.0 | 0.47 Comm | 0.14963 | 0.14963 | 0.14963 | 0.0 | 0.87 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0018575 | 0.0018575 | 0.0018575 | 0.0 | 0.01 Other | | 0.2711 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134855 ave 134855 max 134855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134855 Ave neighs/atom = 1162.54 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 : 523143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523143 -19.687214 -19.687214 12.557654 -2.5829553 3.0945057 37.16141 -19.687214 0 523200 -19.688033 -19.688033 1.490393 1.5614124 0.80027949 2.1094872 -19.688033 0 523300 -19.688057 -19.688057 -0.041666762 0.11016838 0.18669794 -0.4218666 -19.688057 0 523400 -19.688058 -19.688058 0.026305732 -0.018536054 0.0035485649 0.093904685 -19.688058 0 523500 -19.688058 -19.688058 -1.3302574e-05 0.00010641269 -0.00014277251 -3.5479097e-06 -19.688058 0 523600 -19.688058 -19.688058 -0.010815335 -0.0091075838 -0.0020177097 -0.021320711 -19.688058 0 523700 -19.688058 -19.688058 0.0027423958 0.0029394299 0.0014154237 0.0038723339 -19.688058 0 523800 -19.688058 -19.688058 -0.00078662492 -0.0011511693 -0.001148587 -6.0118454e-05 -19.688058 0 523900 -19.688058 -19.688058 2.6776991e-05 4.4850723e-05 2.8742318e-05 6.7379316e-06 -19.688058 0 524000 -19.688058 -19.688058 -1.6588708e-05 -0.00012590078 -5.2316527e-05 0.00012845118 -19.688058 0 524002 -19.688058 -19.688058 6.8555331e-06 6.3834542e-05 1.5017478e-05 -5.828542e-05 -19.688058 0 Loop time of 21.5409 on 1 procs for 859 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6872136601 -19.6880584556 -19.6880584556 Force two-norm initial, final = 0.159664 3.71798e-07 Force max component initial, final = 0.155947 2.68014e-07 Final line search alpha, max atom move = 1 2.68014e-07 Iterations, force evaluations = 859 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.805 | 20.805 | 20.805 | 0.0 | 96.58 Neigh | 0.093348 | 0.093348 | 0.093348 | 0.0 | 0.43 Comm | 0.17978 | 0.17978 | 0.17978 | 0.0 | 0.83 Output | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.00 Modify | 0.018021 | 0.018021 | 0.018021 | 0.0 | 0.08 Other | | 0.4441 | | | 2.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134777 ave 134777 max 134777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134777 Ave neighs/atom = 1161.87 Neighbor list builds = 33 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524002 -19.67607 -19.67607 14.204717 -3.355491 3.52794 42.441702 -19.67607 0 524100 -19.67712 -19.67712 -0.016787666 0.021283505 0.035953925 -0.10760043 -19.67712 0 524200 -19.677126 -19.677126 0.060954076 0.11340581 0.034897817 0.034558596 -19.677126 0 524300 -19.677126 -19.677126 0.015628378 0.048837173 0.094464854 -0.096416895 -19.677126 0 524400 -19.677127 -19.677127 -0.20007471 -0.23640966 -0.1428158 -0.22099865 -19.677127 0 524500 -19.677127 -19.677127 -0.0001996178 -6.1511523e-05 -0.00088207301 0.00034473113 -19.677127 0 524600 -19.677127 -19.677127 -0.0026822218 -0.0014211969 0.00070151622 -0.0073269847 -19.677127 0 524700 -19.677127 -19.677127 -2.3006699e-05 0.00028737667 -0.00037417536 1.7778589e-05 -19.677127 0 524800 -19.677127 -19.677127 0.00080607584 0.0015075426 0.00047869698 0.00043198799 -19.677127 0 524900 -19.677127 -19.677127 -6.3450722e-06 3.1562016e-05 -1.9716679e-05 -3.0880554e-05 -19.677127 0 525000 -19.677127 -19.677127 -1.6475355e-06 -1.5193577e-06 -2.0379689e-06 -1.3852798e-06 -19.677127 0 525069 -19.677127 -19.677127 2.1980391e-10 3.8714773e-09 -1.8853452e-09 -1.3267204e-09 -19.677127 0 Loop time of 21.7933 on 1 procs for 1067 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 = -19.6760696138 -19.6771271336 -19.6771271336 Force two-norm initial, final = 0.182438 9.81234e-11 Force max component initial, final = 0.17817 1.86316e-11 Final line search alpha, max atom move = 0.5 9.31579e-12 Iterations, force evaluations = 1067 2133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.199 | 21.199 | 21.199 | 0.0 | 97.27 Neigh | 0.11408 | 0.11408 | 0.11408 | 0.0 | 0.52 Comm | 0.14472 | 0.14472 | 0.14472 | 0.0 | 0.66 Output | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.00 Modify | 0.0025132 | 0.0025132 | 0.0025132 | 0.0 | 0.01 Other | | 0.3328 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134711 ave 134711 max 134711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134711 Ave neighs/atom = 1161.3 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525069 -19.665235 -19.665235 14.289893 -3.7099833 3.527944 43.051718 -19.665235 0 525100 -19.666192 -19.666192 -1.8447555 -2.5154175 -1.5287103 -1.4901385 -19.666192 0 525200 -19.666296 -19.666296 -0.28150805 -0.31923232 -0.17458974 -0.3507021 -19.666296 0 525300 -19.666298 -19.666298 0.082078314 0.052202053 0.074077524 0.11995537 -19.666298 0 525400 -19.666298 -19.666298 6.5772447e-05 -0.0014529224 0.0026292104 -0.00097897067 -19.666298 0 525500 -19.666298 -19.666298 0.0023757959 0.0028161281 0.00029968468 0.004011575 -19.666298 0 525600 -19.666298 -19.666298 0.00050055019 0.0020254149 0.0007868159 -0.0013105802 -19.666298 0 525700 -19.666298 -19.666298 0.0014066989 0.0016525225 0.0012183253 0.001349249 -19.666298 0 525800 -19.666298 -19.666298 -0.00023468217 -0.00026717947 -0.00019249599 -0.00024437106 -19.666298 0 525889 -19.666298 -19.666298 -0.00011139041 -0.00027493561 5.3689e-05 -0.0001129246 -19.666298 0 Loop time of 16.6909 on 1 procs for 820 steps with 116 atoms 95.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6652348871 -19.6662978185 -19.6662978185 Force two-norm initial, final = 0.185137 1.46277e-06 Force max component initial, final = 0.180807 1.15529e-06 Final line search alpha, max atom move = 1 1.15529e-06 Iterations, force evaluations = 820 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.217 | 16.217 | 16.217 | 0.0 | 97.16 Neigh | 0.094335 | 0.094335 | 0.094335 | 0.0 | 0.57 Comm | 0.12494 | 0.12494 | 0.12494 | 0.0 | 0.75 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.0018473 | 0.0018473 | 0.0018473 | 0.0 | 0.01 Other | | 0.2522 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134611 ave 134611 max 134611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134611 Ave neighs/atom = 1160.44 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525889 -19.655407 -19.655407 13.216385 -3.7529599 3.2355699 40.166546 -19.655407 0 525900 -19.656122 -19.656122 -18.827559 -23.367272 -23.04206 -10.073344 -19.656122 0 526000 -19.656323 -19.656323 -1.5391989 -0.53329191 -1.7029793 -2.3813254 -19.656323 0 526100 -19.656329 -19.656329 -0.10576512 -0.01476077 -0.21348524 -0.089049353 -19.656329 0 526200 -19.65633 -19.65633 -0.012114819 0.004803602 -0.02864936 -0.012498699 -19.65633 0 526300 -19.65633 -19.65633 -0.041548116 -0.060343452 -0.055360431 -0.008940465 -19.65633 0 526400 -19.65633 -19.65633 0.00949656 0.0090671725 0.0068005329 0.012621975 -19.65633 0 526500 -19.65633 -19.65633 -1.9640918e-06 -6.526114e-05 8.6192858e-06 5.0749579e-05 -19.65633 0 526595 -19.65633 -19.65633 1.101095e-09 -5.1552651e-07 5.0861755e-07 1.0212241e-08 -19.65633 0 Loop time of 14.0837 on 1 procs for 706 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 = -19.6554072599 -19.6563296853 -19.6563296853 Force two-norm initial, final = 0.172845 7.5479e-09 Force max component initial, final = 0.168762 2.1671e-09 Final line search alpha, max atom move = 0.5 1.08355e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.655 | 13.655 | 13.655 | 0.0 | 96.96 Neigh | 0.10533 | 0.10533 | 0.10533 | 0.0 | 0.75 Comm | 0.10664 | 0.10664 | 0.10664 | 0.0 | 0.76 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.001627 | 0.001627 | 0.001627 | 0.0 | 0.01 Other | | 0.2144 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134581 ave 134581 max 134581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134581 Ave neighs/atom = 1160.18 Neighbor list builds = 47 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526595 -19.646919 -19.646919 11.513089 -3.5952512 2.7643867 35.370131 -19.646919 0 526600 -19.647276 -19.647276 -45.525218 -57.015344 -57.038306 -22.522003 -19.647276 0 526700 -19.647633 -19.647633 -0.023118714 -0.10696789 -0.10666957 0.14428131 -19.647633 0 526800 -19.647637 -19.647637 0.024587671 0.13037177 0.086438818 -0.14304757 -19.647637 0 526900 -19.647637 -19.647637 -0.0061296424 -0.0031292643 0.0026769542 -0.017936617 -19.647637 0 527000 -19.647637 -19.647637 -0.0003906057 -0.00034478439 -0.00030862349 -0.00051840923 -19.647637 0 527100 -19.647637 -19.647637 9.1281478e-05 9.1756519e-05 4.7701165e-05 0.00013438675 -19.647637 0 527200 -19.647637 -19.647637 -1.1817399e-05 -1.6804783e-05 -1.0407957e-05 -8.2394551e-06 -19.647637 0 527300 -19.647637 -19.647637 7.156135e-10 2.3686674e-09 -1.7090442e-09 1.4872173e-09 -19.647637 0 527370 -19.647637 -19.647637 1.6009015e-09 3.0308814e-09 2.6317937e-09 -8.5997071e-10 -19.647637 0 Loop time of 15.411 on 1 procs for 775 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6469186785 -19.6476368258 -19.6476368258 Force two-norm initial, final = 0.152316 1.98164e-11 Force max component initial, final = 0.148671 1.27453e-11 Final line search alpha, max atom move = 1 1.27453e-11 Iterations, force evaluations = 775 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.981 | 14.981 | 14.981 | 0.0 | 97.21 Neigh | 0.073975 | 0.073975 | 0.073975 | 0.0 | 0.48 Comm | 0.10203 | 0.10203 | 0.10203 | 0.0 | 0.66 Output | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.00 Modify | 0.0017681 | 0.0017681 | 0.0017681 | 0.0 | 0.01 Other | | 0.2513 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134541 ave 134541 max 134541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134541 Ave neighs/atom = 1159.84 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527370 -19.639904 -19.639904 9.5852973 -3.1171226 2.2930132 29.580001 -19.639904 0 527400 -19.640376 -19.640376 -0.98881072 -1.0091835 2.816385 -4.7736336 -19.640376 0 527500 -19.640411 -19.640411 -0.036044825 -0.12758814 0.15733707 -0.1378834 -19.640411 0 527600 -19.640412 -19.640412 0.070310452 0.11065473 -0.03253241 0.13280904 -19.640412 0 527700 -19.640412 -19.640412 -0.05985676 -0.14150021 0.03526617 -0.073336243 -19.640412 0 527800 -19.640412 -19.640412 0.031144245 0.018927736 0.00091065243 0.073594346 -19.640412 0 527900 -19.640412 -19.640412 -0.030142371 -0.048757415 -0.038697967 -0.0029717309 -19.640412 0 528000 -19.640412 -19.640412 -0.0015180118 0.0022287311 -0.00040982795 -0.0063729386 -19.640412 0 528100 -19.640412 -19.640412 -0.0021377621 -0.0017983713 -0.0065913921 0.001976477 -19.640412 0 528200 -19.640412 -19.640412 0.00042729126 0.000325589 0.00061296657 0.0003433182 -19.640412 0 528300 -19.640412 -19.640412 -0.0001244149 4.0835144e-05 -0.00016385506 -0.00025022477 -19.640412 0 528400 -19.640412 -19.640412 1.3101918e-07 -2.0331905e-05 1.0674144e-06 1.9657548e-05 -19.640412 0 528427 -19.640412 -19.640412 1.9441237e-09 3.4079273e-08 -1.3502227e-08 -1.4744674e-08 -19.640412 0 Loop time of 25.1844 on 1 procs for 1057 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6399044976 -19.6404121179 -19.6404121179 Force two-norm initial, final = 0.127443 1.1816e-08 Force max component initial, final = 0.12438 2.63281e-09 Final line search alpha, max atom move = 0.5 1.3164e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.5 | 24.5 | 24.5 | 0.0 | 97.28 Neigh | 0.077857 | 0.077857 | 0.077857 | 0.0 | 0.31 Comm | 0.1604 | 0.1604 | 0.1604 | 0.0 | 0.64 Output | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.00 Modify | 0.0024843 | 0.0024843 | 0.0024843 | 0.0 | 0.01 Other | | 0.4427 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134407 ave 134407 max 134407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134407 Ave neighs/atom = 1158.68 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528427 -19.634402 -19.634402 7.5071779 -2.5661602 1.773218 23.314476 -19.634402 0 528500 -19.634715 -19.634715 0.062448799 1.7083217 -0.89154505 -0.62943028 -19.634715 0 528600 -19.634724 -19.634724 0.033270397 0.051304834 0.022069073 0.026437282 -19.634724 0 528700 -19.634724 -19.634724 0.035722844 0.080693375 0.0011267772 0.025348381 -19.634724 0 528800 -19.634724 -19.634724 0.0022575089 -0.0052855017 0.010379055 0.0016789734 -19.634724 0 528900 -19.634724 -19.634724 0.0041570602 0.0044021797 0.0062626575 0.0018063432 -19.634724 0 529000 -19.634724 -19.634724 0.001041576 0.00014462292 -0.00048588107 0.0034659862 -19.634724 0 529100 -19.634724 -19.634724 0.00059718852 0.00077876688 0.0014823606 -0.00046956193 -19.634724 0 529200 -19.634724 -19.634724 -4.3896305e-05 -0.00097814725 -0.0021182616 0.0029647199 -19.634724 0 529300 -19.634724 -19.634724 -9.3804512e-06 -9.18769e-06 -9.0386029e-06 -9.9150606e-06 -19.634724 0 529400 -19.634724 -19.634724 2.8734275e-07 5.4511325e-07 2.0194535e-06 -1.7025386e-06 -19.634724 0 529500 -19.634724 -19.634724 4.5737143e-08 1.2690372e-07 1.0602507e-08 -2.947964e-10 -19.634724 0 529548 -19.634724 -19.634724 7.3768243e-08 1.2638557e-08 3.1192725e-08 1.7747345e-07 -19.634724 0 Loop time of 26.2758 on 1 procs for 1121 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6344020563 -19.6347238792 -19.6347238792 Force two-norm initial, final = 0.100512 7.66553e-10 Force max component initial, final = 0.0980652 7.46483e-10 Final line search alpha, max atom move = 1 7.46483e-10 Iterations, force evaluations = 1121 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.601 | 25.601 | 25.601 | 0.0 | 97.43 Neigh | 0.062347 | 0.062347 | 0.062347 | 0.0 | 0.24 Comm | 0.19138 | 0.19138 | 0.19138 | 0.0 | 0.73 Output | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.00 Modify | 0.0028338 | 0.0028338 | 0.0028338 | 0.0 | 0.01 Other | | 0.4181 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134421 ave 134421 max 134421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134421 Ave neighs/atom = 1158.8 Neighbor list builds = 27 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529548 -19.630405 -19.630405 5.4444065 -1.9081173 1.2740075 16.967329 -19.630405 0 529600 -19.630573 -19.630573 0.46106435 1.0535916 -0.72708418 1.0566857 -19.630573 0 529700 -19.63058 -19.63058 -0.0054957674 -0.025642587 -0.0178362 0.026991486 -19.63058 0 529800 -19.63058 -19.63058 -0.011825661 -0.011225954 -0.011023162 -0.013227865 -19.63058 0 529900 -19.630581 -19.630581 0.0041088083 0.0063353969 0.0067521075 -0.00076107938 -19.630581 0 530000 -19.630581 -19.630581 -0.0029039872 -0.0062257388 -0.0065416315 0.0040554087 -19.630581 0 530100 -19.630581 -19.630581 0.0017798215 0.0016888238 0.0022088728 0.001441768 -19.630581 0 530200 -19.630581 -19.630581 -0.00026786168 3.9445087e-05 0.00039410224 -0.0012371324 -19.630581 0 530300 -19.630581 -19.630581 -0.0029500898 -0.0024240219 -0.0043169104 -0.002109337 -19.630581 0 530400 -19.630581 -19.630581 -5.2233921e-05 -5.2460555e-05 -8.3878859e-05 -2.0362349e-05 -19.630581 0 530500 -19.630581 -19.630581 -4.9280338e-06 -6.2160605e-06 -1.6132305e-05 7.5642639e-06 -19.630581 0 530579 -19.630581 -19.630581 -4.7654431e-06 5.2089301e-06 -4.9658775e-06 -1.4539382e-05 -19.630581 0 Loop time of 26.0665 on 1 procs for 1031 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6304048098 -19.630580552 -19.630580552 Force two-norm initial, final = 0.0731883 6.97969e-08 Force max component initial, final = 0.0713862 6.1171e-08 Final line search alpha, max atom move = 1 6.1171e-08 Iterations, force evaluations = 1031 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.392 | 25.392 | 25.392 | 0.0 | 97.41 Neigh | 0.066905 | 0.066905 | 0.066905 | 0.0 | 0.26 Comm | 0.16842 | 0.16842 | 0.16842 | 0.0 | 0.65 Output | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.00 Modify | 0.021258 | 0.021258 | 0.021258 | 0.0 | 0.08 Other | | 0.4171 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134357 ave 134357 max 134357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134357 Ave neighs/atom = 1158.25 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530579 -19.627893 -19.627893 3.3963301 -1.2397571 0.80011816 10.628629 -19.627893 0 530600 -19.627958 -19.627958 0.087071978 -0.42221164 0.58162791 0.10179966 -19.627958 0 530700 -19.627967 -19.627967 -0.062196422 0.29796479 0.082406055 -0.56696011 -19.627967 0 530800 -19.627968 -19.627968 -0.021669834 -0.010451723 -0.02629379 -0.028263989 -19.627968 0 530900 -19.627968 -19.627968 -0.011237148 -0.034335936 -0.0093193514 0.0099438436 -19.627968 0 531000 -19.627968 -19.627968 0.00059974077 0.00082090894 0.00082061202 0.00015770136 -19.627968 0 531100 -19.627968 -19.627968 0.00072663454 0.001210895 0.00078000144 0.00018900715 -19.627968 0 531200 -19.627968 -19.627968 0.00032280612 0.00016762618 0.00046964444 0.00033114774 -19.627968 0 531215 -19.627968 -19.627968 -0.00010141505 -0.00014834538 -0.00016555 9.6502284e-06 -19.627968 0 Loop time of 13.1059 on 1 procs for 636 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6278931723 -19.6279676155 -19.6279676155 Force two-norm initial, final = 0.0459178 9.75386e-07 Force max component initial, final = 0.0447261 6.96723e-07 Final line search alpha, max atom move = 1 6.96723e-07 Iterations, force evaluations = 636 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.8 | 12.8 | 12.8 | 0.0 | 97.67 Neigh | 0.032892 | 0.032892 | 0.032892 | 0.0 | 0.25 Comm | 0.075687 | 0.075687 | 0.075687 | 0.0 | 0.58 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.00 Modify | 0.0013013 | 0.0013013 | 0.0013013 | 0.0 | 0.01 Other | | 0.1956 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134305 ave 134305 max 134305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134305 Ave neighs/atom = 1157.8 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 : 531215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531215 -19.626849 -19.626849 1.4771428 -0.45039777 0.34775901 4.5340673 -19.626849 0 531300 -19.626868 -19.626868 0.05685333 -0.055315841 0.19309583 0.032779998 -19.626868 0 531400 -19.626868 -19.626868 0.081449896 0.23210941 0.062432966 -0.050192686 -19.626868 0 531500 -19.626868 -19.626868 0.0099172617 0.088407016 -0.080485352 0.021830121 -19.626868 0 531600 -19.626868 -19.626868 -0.00058375806 0.00092101971 -0.0014837338 -0.0011885601 -19.626868 0 531700 -19.626868 -19.626868 -0.0015320853 -0.0010835431 0.0007278369 -0.0042405497 -19.626868 0 531800 -19.626868 -19.626868 0.00032454636 0.00060662391 -0.00010506694 0.00047208211 -19.626868 0 531900 -19.626868 -19.626868 -8.0923013e-06 -0.00057627811 0.00075466725 -0.00020266604 -19.626868 0 531921 -19.626868 -19.626868 -1.9036808e-06 2.3384999e-06 -6.448413e-06 -1.6011292e-06 -19.626868 0 Loop time of 14.7347 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6268491711 -19.6268683101 -19.6268683101 Force two-norm initial, final = 0.0196806 5.36098e-07 Force max component initial, final = 0.019082 1.22356e-07 Final line search alpha, max atom move = 0.5 6.11782e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.41 | 14.41 | 14.41 | 0.0 | 97.80 Neigh | 0.019839 | 0.019839 | 0.019839 | 0.0 | 0.13 Comm | 0.083879 | 0.083879 | 0.083879 | 0.0 | 0.57 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.00 Modify | 0.0014331 | 0.0014331 | 0.0014331 | 0.0 | 0.01 Other | | 0.2188 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134293 ave 134293 max 134293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134293 Ave neighs/atom = 1157.7 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 : 531921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531921 -19.627265 -19.627265 -0.51188913 0.19348389 -0.12683921 -1.6023121 -19.627265 0 532000 -19.627274 -19.627274 0.20612208 -0.047056703 0.50329095 0.16213199 -19.627274 0 532100 -19.627274 -19.627274 0.033709842 0.086025516 -0.01889623 0.034000241 -19.627274 0 532200 -19.627274 -19.627274 0.0064317223 -4.0217793e-06 -0.0010368721 0.020336061 -19.627274 0 532300 -19.627274 -19.627274 -0.0033940834 0.0037652194 -0.038577564 0.024630094 -19.627274 0 532400 -19.627274 -19.627274 -0.0065214961 -0.0051733303 -0.0095087659 -0.0048823921 -19.627274 0 532500 -19.627274 -19.627274 -0.00093867485 0.00050477361 0.00089023527 -0.0042110334 -19.627274 0 532600 -19.627274 -19.627274 9.9151719e-05 9.4345535e-06 0.00030470687 -1.6686269e-05 -19.627274 0 532643 -19.627274 -19.627274 -3.0626775e-09 -3.0842943e-07 2.6011213e-07 3.9129269e-08 -19.627274 0 Loop time of 14.8974 on 1 procs for 722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.627265351 -19.6272739539 -19.6272739539 Force two-norm initial, final = 0.00734684 9.56629e-09 Force max component initial, final = 0.00674382 2.11552e-09 Final line search alpha, max atom move = 0.5 1.05776e-09 Iterations, force evaluations = 722 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.574 | 14.574 | 14.574 | 0.0 | 97.83 Neigh | 0.013383 | 0.013383 | 0.013383 | 0.0 | 0.09 Comm | 0.085809 | 0.085809 | 0.085809 | 0.0 | 0.58 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0015528 | 0.0015528 | 0.0015528 | 0.0 | 0.01 Other | | 0.2225 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134309 ave 134309 max 134309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134309 Ave neighs/atom = 1157.84 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 : 532643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532643 -19.629146 -19.629146 -2.3689948 0.89271189 -0.55514025 -7.4445561 -19.629146 0 532700 -19.629187 -19.629187 -0.019632915 -0.010913062 -0.55898886 0.51100318 -19.629187 0 532800 -19.629188 -19.629188 0.076511449 0.096295675 0.057097561 0.076141112 -19.629188 0 532900 -19.629188 -19.629188 0.039766403 0.074619797 0.054303605 -0.0096241925 -19.629188 0 533000 -19.629188 -19.629188 0.032222509 0.037563096 0.019667797 0.039436633 -19.629188 0 533100 -19.629188 -19.629188 -0.0012838011 -0.0053548358 -0.0070754181 0.0085788505 -19.629188 0 533158 -19.629188 -19.629188 -1.9629929e-05 0.0001815035 0.00012678475 -0.00036717804 -19.629188 0 Loop time of 10.6251 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.629146119 -19.6291879711 -19.6291879711 Force two-norm initial, final = 0.0322109 2.05385e-06 Force max component initial, final = 0.0313321 1.54535e-06 Final line search alpha, max atom move = 1 1.54535e-06 Iterations, force evaluations = 515 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.389 | 10.389 | 10.389 | 0.0 | 97.78 Neigh | 0.018122 | 0.018122 | 0.018122 | 0.0 | 0.17 Comm | 0.059593 | 0.059593 | 0.059593 | 0.0 | 0.56 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.01 Other | | 0.1568 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134328 ave 134328 max 134328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134328 Ave neighs/atom = 1158 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 : 533158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533158 -19.632506 -19.632506 -4.2155153 1.5006508 -0.96460427 -13.182592 -19.632506 0 533200 -19.632615 -19.632615 0.812427 0.068902082 1.5707633 0.79761564 -19.632615 0 533300 -19.632621 -19.632621 -0.29448425 -0.37717954 0.10843212 -0.61470534 -19.632621 0 533400 -19.632623 -19.632623 0.18592372 0.28209421 0.38922125 -0.11354431 -19.632623 0 533500 -19.632624 -19.632624 0.041621145 0.1788771 -0.036333633 -0.017680027 -19.632624 0 533600 -19.632624 -19.632624 -0.0043412336 -0.0099799556 -0.0082968475 0.0052531023 -19.632624 0 533700 -19.632624 -19.632624 0.0012128826 0.0010737807 0.00080050089 0.0017643663 -19.632624 0 533800 -19.632624 -19.632624 -0.00069478604 -0.00051675437 -0.00082439636 -0.00074320739 -19.632624 0 533900 -19.632624 -19.632624 -2.4585168e-05 -3.1601301e-05 -1.4350512e-05 -2.7803692e-05 -19.632624 0 534000 -19.632624 -19.632624 -3.0635636e-05 7.1066861e-06 -8.1564372e-05 -1.7449223e-05 -19.632624 0 534100 -19.632624 -19.632624 4.547784e-09 -5.0562687e-10 -3.1403082e-09 1.7289287e-08 -19.632624 0 534200 -19.632624 -19.632624 1.6794976e-09 1.2849023e-09 2.8879754e-09 8.6561526e-10 -19.632624 0 534257 -19.632624 -19.632624 7.6944826e-12 1.0288795e-10 2.8408027e-11 -1.0821253e-10 -19.632624 0 Loop time of 22.764 on 1 procs for 1099 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6325062574 -19.6326240134 -19.6326240134 Force two-norm initial, final = 0.0568746 1.03577e-12 Force max component initial, final = 0.055477 4.55398e-13 Final line search alpha, max atom move = 1 4.55398e-13 Iterations, force evaluations = 1099 2197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.238 | 22.238 | 22.238 | 0.0 | 97.69 Neigh | 0.054075 | 0.054075 | 0.054075 | 0.0 | 0.24 Comm | 0.13058 | 0.13058 | 0.13058 | 0.0 | 0.57 Output | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.00 Modify | 0.0022783 | 0.0022783 | 0.0022783 | 0.0 | 0.01 Other | | 0.3386 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134304 ave 134304 max 134304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134304 Ave neighs/atom = 1157.79 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 : 534257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534257 -19.637365 -19.637365 -6.029854 2.0402503 -1.3991553 -18.730657 -19.637365 0 534300 -19.637574 -19.637574 -0.43596373 -1.006545 -1.6319084 1.3305621 -19.637574 0 534400 -19.637598 -19.637598 -0.04868009 -0.049061002 -0.048009868 -0.048969399 -19.637598 0 534500 -19.637599 -19.637599 0.023031918 -0.082769952 0.024652441 0.12721327 -19.637599 0 534600 -19.637599 -19.637599 5.077223e-05 -0.0021007385 0.00074544965 0.0015076056 -19.637599 0 534700 -19.637599 -19.637599 4.3756814e-05 6.5669931e-05 5.1160716e-05 1.4439794e-05 -19.637599 0 534800 -19.637599 -19.637599 3.6231645e-06 2.0389016e-06 8.0776152e-06 7.5297676e-07 -19.637599 0 534900 -19.637599 -19.637599 2.1941634e-08 -1.4632978e-08 3.785244e-08 4.2605439e-08 -19.637599 0 535000 -19.637599 -19.637599 -8.1463329e-09 -9.5856432e-09 -1.0503925e-08 -4.3494308e-09 -19.637599 0 535050 -19.637599 -19.637599 -2.6205702e-09 -3.1145004e-09 -2.8106814e-09 -1.9365287e-09 -19.637599 0 Loop time of 16.5246 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6373646328 -19.6375988269 -19.6375988269 Force two-norm initial, final = 0.0807317 2.02513e-11 Force max component initial, final = 0.0788127 1.31015e-11 Final line search alpha, max atom move = 1 1.31015e-11 Iterations, force evaluations = 793 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.108 | 16.108 | 16.108 | 0.0 | 97.48 Neigh | 0.072196 | 0.072196 | 0.072196 | 0.0 | 0.44 Comm | 0.095898 | 0.095898 | 0.095898 | 0.0 | 0.58 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0016592 | 0.0016592 | 0.0016592 | 0.0 | 0.01 Other | | 0.2466 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134325 ave 134325 max 134325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134325 Ave neighs/atom = 1157.97 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 : 535050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535050 -19.643733 -19.643733 -7.7221431 2.5382983 -1.8130853 -23.891642 -19.643733 0 535100 -19.644107 -19.644107 -0.00014160987 0.0040646651 0.13314782 -0.13763731 -19.644107 0 535200 -19.644117 -19.644117 -0.22003905 -0.17988619 -0.11990372 -0.36032725 -19.644117 0 535300 -19.644118 -19.644118 -0.03607308 0.096656491 0.090102913 -0.29497865 -19.644118 0 535400 -19.644118 -19.644118 0.13552031 0.20723392 0.16712765 0.032199365 -19.644118 0 535500 -19.644119 -19.644119 -0.0015218978 -0.012738837 -0.022811929 0.030985073 -19.644119 0 535600 -19.644119 -19.644119 -8.0695071e-05 -0.0001405629 0.00079994481 -0.00090146713 -19.644119 0 535689 -19.644119 -19.644119 0.00037174412 0.00077023892 0.00041083047 -6.5837034e-05 -19.644119 0 Loop time of 13.3934 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6437328718 -19.6441189733 -19.6441189733 Force two-norm initial, final = 0.102941 4.04722e-06 Force max component initial, final = 0.100506 3.23912e-06 Final line search alpha, max atom move = 1 3.23912e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.057 | 13.057 | 13.057 | 0.0 | 97.49 Neigh | 0.058368 | 0.058368 | 0.058368 | 0.0 | 0.44 Comm | 0.07791 | 0.07791 | 0.07791 | 0.0 | 0.58 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.0012898 | 0.0012898 | 0.0012898 | 0.0 | 0.01 Other | | 0.1984 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134390 ave 134390 max 134390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134390 Ave neighs/atom = 1158.53 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 : 535689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535689 -19.651585 -19.651585 -9.3259952 2.8832916 -2.1922637 -28.669013 -19.651585 0 535700 -19.652037 -19.652037 -6.4200372 -3.8752395 -5.6389912 -9.7458808 -19.652037 0 535800 -19.652146 -19.652146 -0.35021361 -0.44992296 0.51391504 -1.1146329 -19.652146 0 535900 -19.652147 -19.652147 0.068196805 -0.069955782 0.10084987 0.17369633 -19.652147 0 536000 -19.652148 -19.652148 0.17579215 0.22563289 0.087059712 0.21468385 -19.652148 0 536100 -19.652148 -19.652148 -0.039059994 -0.056209526 -0.085961144 0.024990687 -19.652148 0 536200 -19.652148 -19.652148 -0.00012723964 -0.00055558029 0.0020376326 -0.0018637713 -19.652148 0 536276 -19.652148 -19.652148 8.5298698e-06 -2.8378864e-06 7.0571188e-06 2.1370377e-05 -19.652148 0 Loop time of 12.1862 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6515845645 -19.6521484993 -19.6521484993 Force two-norm initial, final = 0.123441 1.38689e-07 Force max component initial, final = 0.120568 8.98749e-08 Final line search alpha, max atom move = 1 8.98749e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.837 | 11.837 | 11.837 | 0.0 | 97.13 Neigh | 0.09298 | 0.09298 | 0.09298 | 0.0 | 0.76 Comm | 0.074019 | 0.074019 | 0.074019 | 0.0 | 0.61 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 0.01 Other | | 0.1808 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134486 ave 134486 max 134486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134486 Ave neighs/atom = 1159.36 Neighbor list builds = 39 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536276 -19.660814 -19.660814 -10.756197 3.0822994 -2.5768175 -32.774072 -19.660814 0 536300 -19.661487 -19.661487 -0.34461758 3.7623833 4.2591266 -9.0553627 -19.661487 0 536400 -19.661547 -19.661547 -0.81500584 -1.2187452 -0.92550069 -0.30077165 -19.661547 0 536500 -19.66156 -19.66156 -0.10731551 0.051233214 -0.2323121 -0.14086766 -19.66156 0 536600 -19.661561 -19.661561 -0.060214276 -0.11760333 -0.15582814 0.092788641 -19.661561 0 536700 -19.661562 -19.661562 0.0035912545 0.0099357857 0.0058456375 -0.0050076596 -19.661562 0 536800 -19.661562 -19.661562 0.0020912946 -0.00066124882 -0.0079910317 0.014926164 -19.661562 0 536900 -19.661562 -19.661562 0.0012401529 0.0016281132 0.0068041675 -0.0047118222 -19.661562 0 537000 -19.661562 -19.661562 -0.00066632648 -0.00018171006 0.00038137732 -0.0021986467 -19.661562 0 537100 -19.661562 -19.661562 -0.0022302662 0.0016986675 -0.00017427673 -0.0082151893 -19.661562 0 537200 -19.661562 -19.661562 -3.5398965e-05 1.5122666e-06 8.1930226e-05 -0.00018963939 -19.661562 0 537300 -19.661562 -19.661562 -2.9968814e-07 6.4080166e-06 -3.9145198e-06 -3.3925612e-06 -19.661562 0 537333 -19.661562 -19.661562 -1.0505816e-09 -3.4261923e-08 -4.9614766e-08 8.0724944e-08 -19.661562 0 Loop time of 22.0319 on 1 procs for 1057 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 = -19.660814014 -19.6615623083 -19.6615623083 Force two-norm initial, final = 0.141028 1.11574e-08 Force max component initial, final = 0.137784 3.4554e-09 Final line search alpha, max atom move = 0.5 1.7277e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.469 | 21.469 | 21.469 | 0.0 | 97.45 Neigh | 0.10507 | 0.10507 | 0.10507 | 0.0 | 0.48 Comm | 0.12747 | 0.12747 | 0.12747 | 0.0 | 0.58 Output | 0.00045133 | 0.00045133 | 0.00045133 | 0.0 | 0.00 Modify | 0.0021245 | 0.0021245 | 0.0021245 | 0.0 | 0.01 Other | | 0.3277 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134548 ave 134548 max 134548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134548 Ave neighs/atom = 1159.9 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 : 537333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537333 -19.671164 -19.671164 -11.772005 3.1205635 -2.8410305 -35.595547 -19.671164 0 537400 -19.672042 -19.672042 -0.35335507 -1.5480718 -1.08711 1.5751166 -19.672042 0 537500 -19.672064 -19.672064 -0.047858477 -0.081579897 -0.047798838 -0.014196695 -19.672064 0 537600 -19.672064 -19.672064 0.034059699 0.012633332 0.024261478 0.065284287 -19.672064 0 537700 -19.672064 -19.672064 0.042095947 0.033201204 0.067108393 0.025978244 -19.672064 0 537800 -19.672064 -19.672064 0.0069574801 0.0072415248 0.0070260302 0.0066048852 -19.672064 0 537900 -19.672064 -19.672064 7.6702443e-06 2.290956e-05 8.7758411e-05 -8.7657238e-05 -19.672064 0 538000 -19.672064 -19.672064 -0.00010129729 -7.3311746e-05 -0.00019026927 -4.0310867e-05 -19.672064 0 538039 -19.672064 -19.672064 -3.7962362e-08 -2.0022323e-06 1.6050168e-06 2.8332843e-07 -19.672064 0 Loop time of 14.7195 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6711643322 -19.6720643995 -19.6720643995 Force two-norm initial, final = 0.153085 1.6426e-07 Force max component initial, final = 0.149586 3.53466e-08 Final line search alpha, max atom move = 0.5 1.76733e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.326 | 14.326 | 14.326 | 0.0 | 97.32 Neigh | 0.088838 | 0.088838 | 0.088838 | 0.0 | 0.60 Comm | 0.086606 | 0.086606 | 0.086606 | 0.0 | 0.59 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0014424 | 0.0014424 | 0.0014424 | 0.0 | 0.01 Other | | 0.2166 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134629 ave 134629 max 134629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134629 Ave neighs/atom = 1160.59 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 : 538039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538039 -19.682109 -19.682109 -12.154224 2.959346 -2.9387288 -36.483289 -19.682109 0 538100 -19.683019 -19.683019 0.5437518 4.8886742 1.9915952 -5.249014 -19.683019 0 538200 -19.68307 -19.68307 -0.019708156 0.001735052 -0.052521754 -0.0083377649 -19.68307 0 538300 -19.683071 -19.683071 0.0025129133 -0.086868497 0.072013123 0.022394114 -19.683071 0 538400 -19.683071 -19.683071 0.088833448 0.10038577 0.076912593 0.089201979 -19.683071 0 538500 -19.683071 -19.683071 0.01208661 0.013206688 0.012809017 0.010244125 -19.683071 0 538600 -19.683071 -19.683071 0.0058612383 0.023824719 -0.0033435509 -0.0028974535 -19.683071 0 538700 -19.683071 -19.683071 0.0083553221 0.0031392219 0.019755441 0.0021713031 -19.683071 0 538800 -19.683071 -19.683071 -0.0054826888 -0.0081298135 -0.0045698217 -0.0037484313 -19.683071 0 538900 -19.683071 -19.683071 -4.21523e-05 0.00098916927 0.00036283701 -0.0014784632 -19.683071 0 539000 -19.683071 -19.683071 0.00056007583 0.00075588186 0.00035132689 0.00057301875 -19.683071 0 539094 -19.683071 -19.683071 6.9636764e-06 -5.8539642e-06 -6.167603e-06 3.2912596e-05 -19.683071 0 Loop time of 22.0241 on 1 procs for 1055 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 = -19.682109423 -19.6830707924 -19.6830707924 Force two-norm initial, final = 0.156818 3.20053e-07 Force max component initial, final = 0.153252 1.3826e-07 Final line search alpha, max atom move = 0.5 6.91302e-08 Iterations, force evaluations = 1055 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.447 | 21.447 | 21.447 | 0.0 | 97.38 Neigh | 0.12078 | 0.12078 | 0.12078 | 0.0 | 0.55 Comm | 0.129 | 0.129 | 0.129 | 0.0 | 0.59 Output | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.00 Modify | 0.0022082 | 0.0022082 | 0.0022082 | 0.0 | 0.01 Other | | 0.3251 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134631 ave 134631 max 134631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134631 Ave neighs/atom = 1160.61 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 : 539094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539094 -19.692719 -19.692719 -11.533786 2.5199389 -2.8018232 -34.319475 -19.692719 0 539100 -19.693296 -19.693296 -4.6516058 -4.2694058 -4.1722021 -5.5132094 -19.693296 0 539200 -19.693571 -19.693571 -1.6001294 -2.3634891 0.27338102 -2.71028 -19.693571 0 539300 -19.693585 -19.693585 -0.076754451 0.016318342 -0.19551765 -0.051064046 -19.693585 0 539400 -19.693585 -19.693585 -0.019287034 -0.037725599 0.046063747 -0.06619925 -19.693585 0 539500 -19.693585 -19.693585 -0.026793791 -0.012428992 -0.028306342 -0.039646039 -19.693585 0 539600 -19.693585 -19.693585 0.012242667 0.03515542 0.024399099 -0.022826519 -19.693585 0 539700 -19.693585 -19.693585 0.0028022063 0.0025204854 0.0013802505 0.0045058831 -19.693585 0 539800 -19.693585 -19.693585 0.00058818385 0.00057983987 0.00055372702 0.00063098465 -19.693585 0 539900 -19.693585 -19.693585 -0.00042801326 -0.00038336488 -0.00039313175 -0.00050754314 -19.693585 0 539979 -19.693585 -19.693585 0.00010446631 2.8099528e-05 1.9323179e-05 0.00026597623 -19.693585 0 Loop time of 18.3402 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6927192949 -19.6935849363 -19.6935849363 Force two-norm initial, final = 0.147453 1.1703e-06 Force max component initial, final = 0.144101 1.11686e-06 Final line search alpha, max atom move = 1 1.11686e-06 Iterations, force evaluations = 885 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.794 | 17.794 | 17.794 | 0.0 | 97.02 Neigh | 0.16058 | 0.16058 | 0.16058 | 0.0 | 0.88 Comm | 0.11196 | 0.11196 | 0.11196 | 0.0 | 0.61 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.00 Modify | 0.0018871 | 0.0018871 | 0.0018871 | 0.0 | 0.01 Other | | 0.2713 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134809 ave 134809 max 134809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134809 Ave neighs/atom = 1162.15 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539979 -19.701588 -19.701588 -9.4968955 1.7714082 -2.2539623 -28.008133 -19.701588 0 540000 -19.702106 -19.702106 0.051466968 -0.012902525 0.12739825 0.039905177 -19.702106 0 540100 -19.702175 -19.702175 -0.86869213 -0.99492632 -2.5187186 0.90756859 -19.702175 0 540200 -19.702179 -19.702179 -0.1134662 -0.20983815 0.1253986 -0.25595904 -19.702179 0 540300 -19.70218 -19.70218 -0.0089137397 0.011708068 -0.028246492 -0.010202795 -19.70218 0 540400 -19.70218 -19.70218 -0.0009586819 0.00221101 -0.0078951254 0.0028080696 -19.70218 0 540500 -19.70218 -19.70218 -0.00059253168 -0.00065969178 -0.00071275296 -0.00040515032 -19.70218 0 540600 -19.70218 -19.70218 -0.00081291432 -0.00067703209 -4.1137689e-05 -0.0017205732 -19.70218 0 540700 -19.70218 -19.70218 4.9781915e-05 6.6625286e-05 7.1838745e-05 1.0881713e-05 -19.70218 0 540800 -19.70218 -19.70218 -7.1593752e-06 3.0637242e-05 -2.4772864e-05 -2.7342504e-05 -19.70218 0 540900 -19.70218 -19.70218 -3.182115e-08 -8.7235045e-08 -1.481721e-08 6.5888066e-09 -19.70218 0 541000 -19.70218 -19.70218 6.9511508e-08 6.4736978e-08 -1.895404e-08 1.6275159e-07 -19.70218 0 541044 -19.70218 -19.70218 1.5477217e-09 8.6491871e-10 1.7500266e-09 2.0282198e-09 -19.70218 0 Loop time of 22.0281 on 1 procs for 1065 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 = -19.7015878589 -19.7021795518 -19.7021795518 Force two-norm initial, final = 0.120291 1.96824e-11 Force max component initial, final = 0.117554 8.51331e-12 Final line search alpha, max atom move = 0.5 4.25666e-12 Iterations, force evaluations = 1065 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.48 | 21.48 | 21.48 | 0.0 | 97.51 Neigh | 0.090283 | 0.090283 | 0.090283 | 0.0 | 0.41 Comm | 0.12747 | 0.12747 | 0.12747 | 0.0 | 0.58 Output | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.00 Modify | 0.0021503 | 0.0021503 | 0.0021503 | 0.0 | 0.01 Other | | 0.3279 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134772 ave 134772 max 134772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134772 Ave neighs/atom = 1161.83 Neighbor list builds = 37 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541044 -19.707013 -19.707013 -5.7096016 0.80753938 -1.2366898 -16.699655 -19.707013 0 541100 -19.70725 -19.70725 1.6128759 2.8626348 -1.8380984 3.8140912 -19.70725 0 541200 -19.707259 -19.707259 0.16865903 0.083366261 0.22312939 0.19948144 -19.707259 0 541300 -19.707259 -19.707259 -0.03754787 -0.027329591 0.13421177 -0.21952579 -19.707259 0 541400 -19.70726 -19.70726 -0.090130587 -0.033254708 -0.19199398 -0.045143076 -19.70726 0 541500 -19.70726 -19.70726 0.0048461451 0.011530732 -0.0035115624 0.0065192655 -19.70726 0 541600 -19.70726 -19.70726 0.0037300796 -0.0043126038 0.01458749 0.00091535241 -19.70726 0 541700 -19.70726 -19.70726 0.0060352802 0.012285731 0.015851104 -0.010030995 -19.70726 0 541800 -19.70726 -19.70726 0.00041610202 0.00075564572 4.4951179e-05 0.00044770915 -19.70726 0 541900 -19.70726 -19.70726 0.00011451332 0.00027883269 3.2213739e-05 3.2493525e-05 -19.70726 0 542000 -19.70726 -19.70726 5.3790546e-05 9.5874764e-05 -4.5537811e-06 7.0050657e-05 -19.70726 0 542100 -19.70726 -19.70726 -1.322764e-08 1.9278392e-08 1.0934353e-07 -1.6830484e-07 -19.70726 0 542101 -19.70726 -19.70726 -1.322764e-08 1.9278392e-08 1.0934353e-07 -1.6830484e-07 -19.70726 0 Loop time of 22.0733 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7070133981 -19.7072604417 -19.7072604417 Force two-norm initial, final = 0.0718639 4.04713e-08 Force max component initial, final = 0.0700692 8.52914e-09 Final line search alpha, max atom move = 0.5 4.26457e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.555 | 21.555 | 21.555 | 0.0 | 97.65 Neigh | 0.062402 | 0.062402 | 0.062402 | 0.0 | 0.28 Comm | 0.12691 | 0.12691 | 0.12691 | 0.0 | 0.57 Output | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.00 Modify | 0.0022314 | 0.0022314 | 0.0022314 | 0.0 | 0.01 Other | | 0.3266 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134808 ave 134808 max 134808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134808 Ave neighs/atom = 1162.14 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 : 542101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542101 -19.707618 -19.707618 -0.44154431 -0.29550752 0.18578216 -1.2149076 -19.707618 0 542200 -19.707681 -19.707681 -0.10396677 -0.0075284779 -0.1946449 -0.10972694 -19.707681 0 542300 -19.707682 -19.707682 -0.43378108 -0.63215759 -0.48842712 -0.18075852 -19.707682 0 542400 -19.707683 -19.707683 0.0056877084 -0.06780748 0.012403994 0.072466611 -19.707683 0 542500 -19.707684 -19.707684 0.08647234 0.10698589 0.25958404 -0.10715291 -19.707684 0 542600 -19.707684 -19.707684 0.026750866 0.06037466 0.079530372 -0.059652434 -19.707684 0 542700 -19.707684 -19.707684 0.013697951 0.031455405 -4.9933145e-05 0.0096883812 -19.707684 0 542800 -19.707684 -19.707684 0.011846126 -0.02058751 0.019030511 0.037095379 -19.707684 0 542900 -19.707684 -19.707684 -0.0079538109 -0.018106457 0.0039091776 -0.0096641527 -19.707684 0 543000 -19.707684 -19.707684 -0.0012403007 -0.014378383 0.014217572 -0.0035600911 -19.707684 0 543100 -19.707684 -19.707684 0.0033361835 -0.0044924635 0.010352413 0.0041486013 -19.707684 0 543159 -19.707684 -19.707684 0.00013190815 0.00012729377 0.00013150613 0.00013692453 -19.707684 0 Loop time of 21.6406 on 1 procs for 1058 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 = -19.7076181753 -19.7076844144 -19.7076844144 Force two-norm initial, final = 0.00948094 1.92389e-06 Force max component initial, final = 0.00509665 5.74413e-07 Final line search alpha, max atom move = 0.5 2.87206e-07 Iterations, force evaluations = 1058 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.16 | 21.16 | 21.16 | 0.0 | 97.78 Neigh | 0.027777 | 0.027777 | 0.027777 | 0.0 | 0.13 Comm | 0.12578 | 0.12578 | 0.12578 | 0.0 | 0.58 Output | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.00 Modify | 0.0022702 | 0.0022702 | 0.0022702 | 0.0 | 0.01 Other | | 0.3243 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134832 ave 134832 max 134832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134832 Ave neighs/atom = 1162.34 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 : 543159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543159 -19.703171 -19.703171 5.251453 -1.4556926 1.7702374 15.439814 -19.703171 0 543200 -19.703364 -19.703364 -0.13600689 -0.15372342 -0.12331999 -0.13097726 -19.703364 0 543300 -19.703379 -19.703379 -0.077785839 -0.17246162 0.0077830764 -0.068678978 -19.703379 0 543400 -19.703379 -19.703379 0.15444091 0.13632856 0.16760772 0.15938646 -19.703379 0 543500 -19.703379 -19.703379 -0.00079315361 -0.00096948784 -4.4765244e-05 -0.0013652077 -19.703379 0 543543 -19.703379 -19.703379 -0.00039754678 -0.0010586729 -0.00089380398 0.0007598365 -19.703379 0 Loop time of 8.05429 on 1 procs for 384 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7031711943 -19.7033793519 -19.7033793519 Force two-norm initial, final = 0.0670639 6.81898e-06 Force max component initial, final = 0.0647704 4.44218e-06 Final line search alpha, max atom move = 1 4.44218e-06 Iterations, force evaluations = 384 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8254 | 7.8254 | 7.8254 | 0.0 | 97.16 Neigh | 0.060376 | 0.060376 | 0.060376 | 0.0 | 0.75 Comm | 0.048376 | 0.048376 | 0.048376 | 0.0 | 0.60 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.01 Other | | 0.1191 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134875 ave 134875 max 134875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134875 Ave neighs/atom = 1162.72 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 : 543543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543543 -19.694819 -19.694819 10.018341 -2.499039 3.0120191 29.542041 -19.694819 0 543600 -19.695364 -19.695364 0.11184188 0.89072533 1.5409166 -2.0961163 -19.695364 0 543700 -19.695381 -19.695381 -0.19496601 -0.35268035 -0.72547905 0.49326136 -19.695381 0 543800 -19.695384 -19.695384 -0.36679427 -0.50674345 -0.26572924 -0.32791012 -19.695384 0 543900 -19.695385 -19.695385 0.62185067 0.39479423 0.88583892 0.58491886 -19.695385 0 544000 -19.695387 -19.695387 0.15091792 0.098720658 0.3592713 -0.0052382064 -19.695387 0 544100 -19.695387 -19.695387 -0.00097857675 0.0048660392 -0.0018548046 -0.0059469648 -19.695387 0 544200 -19.695387 -19.695387 0.0026381337 0.0026199136 0.0022302103 0.0030642771 -19.695387 0 544300 -19.695387 -19.695387 -0.00020766072 -0.00068468071 -6.9819012e-05 0.00013151757 -19.695387 0 544376 -19.695387 -19.695387 0.00026611092 0.00013425158 0.00029516219 0.000368919 -19.695387 0 Loop time of 17.3388 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6948190518 -19.6953871022 -19.6953871022 Force two-norm initial, final = 0.127357 2.06892e-06 Force max component initial, final = 0.123948 1.54776e-06 Final line search alpha, max atom move = 1 1.54776e-06 Iterations, force evaluations = 833 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.85 | 16.85 | 16.85 | 0.0 | 97.18 Neigh | 0.12486 | 0.12486 | 0.12486 | 0.0 | 0.72 Comm | 0.10539 | 0.10539 | 0.10539 | 0.0 | 0.61 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0017955 | 0.0017955 | 0.0017955 | 0.0 | 0.01 Other | | 0.2566 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134860 ave 134860 max 134860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134860 Ave neighs/atom = 1162.59 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544376 -19.684391 -19.684391 12.92978 -3.3734381 3.7310705 38.431707 -19.684391 0 544400 -19.685174 -19.685174 -0.49778011 0.10898487 -3.2642114 1.6618862 -19.685174 0 544500 -19.685281 -19.685281 0.04836665 -0.055573475 0.017077372 0.18359605 -19.685281 0 544600 -19.685283 -19.685283 0.033499145 -0.12830899 0.071046214 0.15776021 -19.685283 0 544700 -19.685283 -19.685283 -0.0072041745 -0.013848317 0.0019667974 -0.0097310043 -19.685283 0 544800 -19.685283 -19.685283 0.0054909937 0.010827289 0.004558019 0.0010876728 -19.685283 0 544883 -19.685283 -19.685283 -2.5312289e-05 -4.5584276e-05 -5.6652954e-05 2.6300364e-05 -19.685283 0 Loop time of 10.4443 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.684390728 -19.6852829935 -19.6852829935 Force two-norm initial, final = 0.165529 3.98975e-07 Force max component initial, final = 0.161293 2.37837e-07 Final line search alpha, max atom move = 1 2.37837e-07 Iterations, force evaluations = 507 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.14 | 10.14 | 10.14 | 0.0 | 97.08 Neigh | 0.08465 | 0.08465 | 0.08465 | 0.0 | 0.81 Comm | 0.063881 | 0.063881 | 0.063881 | 0.0 | 0.61 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.01 Other | | 0.1547 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134712 ave 134712 max 134712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134712 Ave neighs/atom = 1161.31 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 : 544883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544883 -19.673504 -19.673504 13.987367 -3.8630127 3.9249044 41.900208 -19.673504 0 544900 -19.674377 -19.674377 -2.0762402 -1.5114758 -2.9080031 -1.8092416 -19.674377 0 545000 -19.674529 -19.674529 0.26677844 0.33423954 0.30917661 0.15691916 -19.674529 0 545100 -19.674531 -19.674531 -0.043213098 -0.053425871 -0.027214223 -0.048999199 -19.674531 0 545200 -19.674531 -19.674531 0.013567826 -0.0031709956 0.017403863 0.026470611 -19.674531 0 545300 -19.674531 -19.674531 -0.0043476894 0.0070804737 -0.0053362751 -0.014787267 -19.674531 0 545400 -19.674531 -19.674531 -0.0019652881 -0.0021156018 -0.00076557333 -0.0030146893 -19.674531 0 545500 -19.674531 -19.674531 -0.00019399389 -0.0003836106 -0.00016644795 -3.1923119e-05 -19.674531 0 545595 -19.674531 -19.674531 1.850123e-05 1.8313829e-05 1.7246094e-05 1.9943766e-05 -19.674531 0 Loop time of 14.7681 on 1 procs for 712 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 = -19.6735041027 -19.6745309306 -19.6745309306 Force two-norm initial, final = 0.180462 2.54446e-07 Force max component initial, final = 0.175915 8.37278e-08 Final line search alpha, max atom move = 0.5 4.18639e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.371 | 14.371 | 14.371 | 0.0 | 97.31 Neigh | 0.089098 | 0.089098 | 0.089098 | 0.0 | 0.60 Comm | 0.087156 | 0.087156 | 0.087156 | 0.0 | 0.59 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0014157 | 0.0014157 | 0.0014157 | 0.0 | 0.01 Other | | 0.2192 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134696 ave 134696 max 134696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134696 Ave neighs/atom = 1161.17 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545595 -19.668251 -19.668251 7.6106668 1.6079535 -1.4722101 22.696257 -19.668251 0 545600 -19.668402 -19.668402 -29.969247 -38.468753 -38.603168 -12.835819 -19.668402 0 545700 -19.668556 -19.668556 -0.47389038 -0.38840926 -0.61537194 -0.41788993 -19.668556 0 545800 -19.668559 -19.668559 0.16514396 0.18664717 0.12220969 0.18657502 -19.668559 0 545900 -19.66856 -19.66856 0.0001065629 -0.049705726 7.9022952e-05 0.049946392 -19.66856 0 546000 -19.668562 -19.668562 0.012123941 -0.016210339 0.019288625 0.033293537 -19.668562 0 546100 -19.668562 -19.668562 0.0022986435 0.018790331 0.017830856 -0.029725257 -19.668562 0 546200 -19.668562 -19.668562 -0.0032281313 -0.0039399667 -0.00073551063 -0.0050089165 -19.668562 0 546300 -19.668562 -19.668562 -0.00024161077 -0.00023771565 -0.00025593171 -0.00023118496 -19.668562 0 546382 -19.668562 -19.668562 -0.00012306101 2.5928907e-05 -0.00033386695 -6.1244995e-05 -19.668562 0 Loop time of 16.4205 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6682505576 -19.6685620199 -19.6685620199 Force two-norm initial, final = 0.0973797 1.55827e-06 Force max component initial, final = 0.0953284 1.40268e-06 Final line search alpha, max atom move = 1 1.40268e-06 Iterations, force evaluations = 787 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.011 | 16.011 | 16.011 | 0.0 | 97.51 Neigh | 0.066694 | 0.066694 | 0.066694 | 0.0 | 0.41 Comm | 0.096022 | 0.096022 | 0.096022 | 0.0 | 0.58 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.0016603 | 0.0016603 | 0.0016603 | 0.0 | 0.01 Other | | 0.2446 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134624 ave 134624 max 134624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134624 Ave neighs/atom = 1160.55 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 : 546382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546382 -19.656988 -19.656988 14.011627 -3.5836907 3.0896322 42.52894 -19.656988 0 546400 -19.657864 -19.657864 -0.4121352 -0.60695886 -1.1366135 0.50716676 -19.657864 0 546500 -19.658016 -19.658016 0.31068941 0.40865392 0.84828919 -0.32487489 -19.658016 0 546600 -19.658018 -19.658018 0.094433098 0.038449151 0.10521576 0.13963438 -19.658018 0 546700 -19.658018 -19.658018 0.0062266196 -0.034776715 -0.000383742 0.053840315 -19.658018 0 546800 -19.658018 -19.658018 -0.010800462 -0.093261476 -0.058814951 0.11967504 -19.658018 0 546900 -19.658018 -19.658018 0.0043221909 0.005790263 0.0051501343 0.0020261755 -19.658018 0 547000 -19.658018 -19.658018 -0.010415824 -0.008201765 -0.0047617943 -0.018283913 -19.658018 0 547100 -19.658018 -19.658018 -0.0022176098 -0.00064928 -0.0034240866 -0.002579463 -19.658018 0 547150 -19.658018 -19.658018 -1.7031253e-06 3.1366125e-06 1.4604582e-06 -9.7064467e-06 -19.658018 0 Loop time of 16.2261 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6569884021 -19.6580178023 -19.6580178023 Force two-norm initial, final = 0.182755 7.0476e-07 Force max component initial, final = 0.178672 1.50024e-07 Final line search alpha, max atom move = 0.5 7.5012e-08 Iterations, force evaluations = 768 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.788 | 15.788 | 15.788 | 0.0 | 97.30 Neigh | 0.10099 | 0.10099 | 0.10099 | 0.0 | 0.62 Comm | 0.096378 | 0.096378 | 0.096378 | 0.0 | 0.59 Output | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.00 Modify | 0.0016358 | 0.0016358 | 0.0016358 | 0.0 | 0.01 Other | | 0.2385 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134529 ave 134529 max 134529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134529 Ave neighs/atom = 1159.73 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 : 547150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547150 -19.647825 -19.647825 12.482435 -3.5225113 2.737978 38.231838 -19.647825 0 547200 -19.648622 -19.648622 -0.24526402 0.011223807 -0.39084641 -0.35616945 -19.648622 0 547300 -19.648657 -19.648657 -0.12078787 -0.020563297 -0.4823783 0.140578 -19.648657 0 547400 -19.648657 -19.648657 -0.045707709 -0.27958275 0.10957758 0.032882043 -19.648657 0 547500 -19.648657 -19.648657 0.00058983437 -0.00027135253 0.0011278062 0.00091304943 -19.648657 0 547600 -19.648657 -19.648657 -0.00087809499 -0.0031757758 0.00082867037 -0.00028717953 -19.648657 0 547700 -19.648657 -19.648657 1.0872024e-05 1.604456e-05 5.8866939e-06 1.0684817e-05 -19.648657 0 547800 -19.648657 -19.648657 -3.8858341e-07 2.4557381e-07 -9.1422405e-07 -4.9709997e-07 -19.648657 0 547836 -19.648657 -19.648657 -3.6278568e-08 -1.6693914e-08 -6.3670335e-08 -2.8471455e-08 -19.648657 0 Loop time of 14.3232 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6478252873 -19.6486573852 -19.6486573852 Force two-norm initial, final = 0.164407 5.43048e-10 Force max component initial, final = 0.160689 2.677e-10 Final line search alpha, max atom move = 1 2.677e-10 Iterations, force evaluations = 686 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.934 | 13.934 | 13.934 | 0.0 | 97.29 Neigh | 0.088852 | 0.088852 | 0.088852 | 0.0 | 0.62 Comm | 0.08522 | 0.08522 | 0.08522 | 0.0 | 0.59 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0014958 | 0.0014958 | 0.0014958 | 0.0 | 0.01 Other | | 0.2129 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134473 ave 134473 max 134473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134473 Ave neighs/atom = 1159.25 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 547836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547836 -19.640116 -19.640116 10.55107 -3.2397581 2.277542 32.615428 -19.640116 0 547900 -19.640716 -19.640716 -0.013690998 -0.10646363 0.035770186 0.029620455 -19.640716 0 548000 -19.640727 -19.640727 -0.19363161 -0.18429815 -0.25287824 -0.14371844 -19.640727 0 548100 -19.640727 -19.640727 -0.074544414 -0.11646226 -0.036865238 -0.070305746 -19.640727 0 548200 -19.640728 -19.640728 0.10341541 0.084972337 0.097625686 0.12764822 -19.640728 0 548300 -19.640728 -19.640728 -0.0051583381 -0.0048278125 -0.0044795753 -0.0061676266 -19.640728 0 548400 -19.640728 -19.640728 -0.0030167455 -0.003687734 -0.0046873706 -0.00067513182 -19.640728 0 548500 -19.640728 -19.640728 -0.00012426612 -0.00019518137 -0.00020711047 2.9493479e-05 -19.640728 0 548559 -19.640728 -19.640728 -1.0161753e-06 -1.5843849e-05 1.6294652e-05 -3.4993283e-06 -19.640728 0 Loop time of 14.9377 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6401161164 -19.6407276796 -19.6407276796 Force two-norm initial, final = 0.140355 2.13904e-07 Force max component initial, final = 0.137137 6.8535e-08 Final line search alpha, max atom move = 0.5 3.42675e-08 Iterations, force evaluations = 723 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.536 | 14.536 | 14.536 | 0.0 | 97.31 Neigh | 0.088354 | 0.088354 | 0.088354 | 0.0 | 0.59 Comm | 0.089976 | 0.089976 | 0.089976 | 0.0 | 0.60 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0015655 | 0.0015655 | 0.0015655 | 0.0 | 0.01 Other | | 0.2216 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134415 ave 134415 max 134415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134415 Ave neighs/atom = 1158.75 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548559 -19.633918 -19.633918 8.474272 -2.7680373 1.8221609 26.368692 -19.633918 0 548600 -19.634295 -19.634295 -0.5775909 -0.20298825 -0.83754044 -0.69224402 -19.634295 0 548700 -19.634325 -19.634325 0.066467237 0.033834656 0.11882985 0.046737202 -19.634325 0 548800 -19.634325 -19.634325 0.0055923387 0.0051006067 0.0078241222 0.003852287 -19.634325 0 548900 -19.634325 -19.634325 0.0017727064 -0.0027707044 0.01312329 -0.005034466 -19.634325 0 549000 -19.634325 -19.634325 -0.00057318708 0.0016347391 -0.00065996462 -0.0026943357 -19.634325 0 549100 -19.634325 -19.634325 -5.3533355e-07 -1.8386079e-06 -1.2333601e-06 1.4659674e-06 -19.634325 0 549200 -19.634325 -19.634325 2.2415857e-08 1.6728566e-08 3.6264725e-08 1.4254279e-08 -19.634325 0 549226 -19.634325 -19.634325 8.0120484e-09 4.6121047e-09 5.8828959e-09 1.3541144e-08 -19.634325 0 Loop time of 13.9324 on 1 procs for 667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.633917512 -19.6343249792 -19.6343249792 Force two-norm initial, final = 0.113561 7.5579e-11 Force max component initial, final = 0.11091 5.69555e-11 Final line search alpha, max atom move = 1 5.69555e-11 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.572 | 13.572 | 13.572 | 0.0 | 97.42 Neigh | 0.067662 | 0.067662 | 0.067662 | 0.0 | 0.49 Comm | 0.083422 | 0.083422 | 0.083422 | 0.0 | 0.60 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0014448 | 0.0014448 | 0.0014448 | 0.0 | 0.01 Other | | 0.2072 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134401 ave 134401 max 134401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134401 Ave neighs/atom = 1158.63 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 : 549226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549226 -19.629227 -19.629227 6.4241098 -2.1781378 1.3793497 20.071118 -19.629227 0 549300 -19.629463 -19.629463 -0.16243277 -0.24254147 -0.086534568 -0.15822229 -19.629463 0 549400 -19.629467 -19.629467 0.1198441 0.069216901 0.14634178 0.14397361 -19.629467 0 549500 -19.629467 -19.629467 0.0048885709 0.0035552203 0.0091499248 0.0019605675 -19.629467 0 549600 -19.629467 -19.629467 0.0016305752 0.001099815 0.0012040561 0.0025878545 -19.629467 0 549700 -19.629467 -19.629467 -0.00047478733 -0.0010753786 -0.0020025672 0.0016535838 -19.629467 0 549704 -19.629467 -19.629467 -0.000144451 -0.00017167743 -0.00043362709 0.00017195153 -19.629467 0 Loop time of 9.81679 on 1 procs for 478 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6292265312 -19.6294671939 -19.6294671939 Force two-norm initial, final = 0.0864849 2.29011e-06 Force max component initial, final = 0.0844462 1.82479e-06 Final line search alpha, max atom move = 1 1.82479e-06 Iterations, force evaluations = 478 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5377 | 9.5377 | 9.5377 | 0.0 | 97.16 Neigh | 0.071776 | 0.071776 | 0.071776 | 0.0 | 0.73 Comm | 0.0599 | 0.0599 | 0.0599 | 0.0 | 0.61 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.01 Other | | 0.1462 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134381 ave 134381 max 134381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134381 Ave neighs/atom = 1158.46 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 : 549704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549704 -19.626023 -19.626023 4.3851617 -1.4927716 0.94174885 13.706508 -19.626023 0 549800 -19.62614 -19.62614 0.083796098 0.19329059 0.0064335356 0.051664173 -19.62614 0 549900 -19.626141 -19.626141 0.08267575 0.19342616 0.0031571896 0.051443906 -19.626141 0 550000 -19.626141 -19.626141 0.091547685 -0.01959018 0.17443194 0.11980129 -19.626141 0 550100 -19.626141 -19.626141 0.008910632 0.0056277639 0.0099864051 0.011117727 -19.626141 0 550200 -19.626141 -19.626141 -0.0022579797 -0.0026395585 -0.0018128055 -0.0023215751 -19.626141 0 550235 -19.626141 -19.626141 0.0010791973 0.0016598801 0.001741557 -0.00016384509 -19.626141 0 Loop time of 11.1653 on 1 procs for 531 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6260232286 -19.6261407318 -19.6261407318 Force two-norm initial, final = 0.0590965 1.02363e-05 Force max component initial, final = 0.057681 7.33001e-06 Final line search alpha, max atom move = 1 7.33001e-06 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.912 | 10.912 | 10.912 | 0.0 | 97.74 Neigh | 0.019342 | 0.019342 | 0.019342 | 0.0 | 0.17 Comm | 0.064582 | 0.064582 | 0.064582 | 0.0 | 0.58 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.01 Other | | 0.1676 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14248 ave 14248 max 14248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134305 ave 134305 max 134305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134305 Ave neighs/atom = 1157.8 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 : 550235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550235 -19.624284 -19.624284 2.3899698 -0.80759596 0.5131323 7.4643729 -19.624284 0 550300 -19.624322 -19.624322 0.14934557 -0.13768202 0.014560865 0.57115786 -19.624322 0 550400 -19.624323 -19.624323 0.14778358 0.046091814 0.014116057 0.38314286 -19.624323 0 550500 -19.624324 -19.624324 0.093469763 0.1617016 0.1241415 -0.0054338104 -19.624324 0 550600 -19.624324 -19.624324 -0.066524941 -0.16013295 0.1075084 -0.14695027 -19.624324 0 550700 -19.624324 -19.624324 -0.0051407489 -0.013867887 -0.0045729955 0.0030186355 -19.624324 0 550800 -19.624324 -19.624324 -0.00018887521 -0.00028388397 3.6073368e-06 -0.00028634901 -19.624324 0 550900 -19.624324 -19.624324 -6.3379347e-07 -3.6732598e-07 9.7344071e-06 -1.1268462e-05 -19.624324 0 551000 -19.624324 -19.624324 2.8953455e-07 1.4050585e-06 -3.2177841e-07 -2.1467641e-07 -19.624324 0 551100 -19.624324 -19.624324 -2.6293774e-10 -1.7629618e-09 7.8045077e-10 1.9369783e-10 -19.624324 0 551181 -19.624324 -19.624324 -1.6154067e-10 -9.4407214e-12 -2.1352581e-10 -2.6165548e-10 -19.624324 0 Loop time of 19.8502 on 1 procs for 946 steps with 116 atoms 97.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6242836387 -19.6243238051 -19.6243238051 Force two-norm initial, final = 0.0322508 1.75754e-12 Force max component initial, final = 0.0314171 1.10129e-12 Final line search alpha, max atom move = 1 1.10129e-12 Iterations, force evaluations = 946 1891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.438 | 19.438 | 19.438 | 0.0 | 97.92 Neigh | 0.022757 | 0.022757 | 0.022757 | 0.0 | 0.11 Comm | 0.1009 | 0.1009 | 0.1009 | 0.0 | 0.51 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0014026 | 0.0014026 | 0.0014026 | 0.0 | 0.01 Other | | 0.2867 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134293 ave 134293 max 134293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134293 Ave neighs/atom = 1157.7 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 : 551181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551181 -19.623994 -19.623994 0.42128868 -0.12839651 0.088864384 1.3033982 -19.623994 0 551200 -19.624001 -19.624001 -0.86498164 -0.54702644 -1.0573753 -0.9905432 -19.624001 0 551300 -19.624002 -19.624002 0.065420483 0.04815529 0.045931667 0.10217449 -19.624002 0 551400 -19.624002 -19.624002 0.014448096 0.060053392 0.017489185 -0.034198288 -19.624002 0 551500 -19.624002 -19.624002 -0.0088822975 -0.0082687818 -0.0063052287 -0.012072882 -19.624002 0 551600 -19.624002 -19.624002 -0.0087069061 -0.0090068784 -0.011139762 -0.0059740777 -19.624002 0 551700 -19.624002 -19.624002 0.0015939589 0.0014306981 0.0017006481 0.0016505305 -19.624002 0 551800 -19.624002 -19.624002 -0.00084699171 -0.00060659541 -0.00067041852 -0.0012639612 -19.624002 0 551893 -19.624002 -19.624002 -1.2622861e-05 -1.364361e-05 -1.5854502e-05 -8.3704715e-06 -19.624002 0 Loop time of 12.6914 on 1 procs for 712 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 = -19.6239938492 -19.6240019464 -19.6240019464 Force two-norm initial, final = 0.00614724 1.09284e-06 Force max component initial, final = 0.00548641 2.86104e-07 Final line search alpha, max atom move = 0.5 1.43052e-07 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.426 | 12.426 | 12.426 | 0.0 | 97.91 Neigh | 0.012599 | 0.012599 | 0.012599 | 0.0 | 0.10 Comm | 0.067378 | 0.067378 | 0.067378 | 0.0 | 0.53 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.01 Other | | 0.184 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134265 ave 134265 max 134265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134265 Ave neighs/atom = 1157.46 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 : 551893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551893 -19.625152 -19.625152 -1.4759244 0.53569644 -0.315481 -4.6479886 -19.625152 0 551900 -19.625165 -19.625165 -0.048320302 -0.023135129 -0.47514383 0.35331805 -19.625165 0 552000 -19.625171 -19.625171 0.042732343 0.11422066 -0.20992531 0.22390168 -19.625171 0 552100 -19.625171 -19.625171 -0.012390817 -0.044684308 0.046435816 -0.038923961 -19.625171 0 552200 -19.625172 -19.625172 0.044363904 -0.038947741 0.066213562 0.10582589 -19.625172 0 552300 -19.625172 -19.625172 -0.00039040294 0.0014425879 0.0016192831 -0.0042330798 -19.625172 0 552400 -19.625172 -19.625172 0.0045731641 0.0027193763 -0.0034896855 0.014489802 -19.625172 0 552500 -19.625172 -19.625172 -0.00072265227 -0.001053729 -0.001495079 0.00038085117 -19.625172 0 552599 -19.625172 -19.625172 -5.557225e-07 5.4644784e-07 -2.918753e-06 7.0513768e-07 -19.625172 0 Loop time of 13.003 on 1 procs for 706 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 = -19.6251516053 -19.6251717882 -19.6251717882 Force two-norm initial, final = 0.0201782 5.08383e-07 Force max component initial, final = 0.0195651 1.27957e-07 Final line search alpha, max atom move = 0.5 6.39786e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.729 | 12.729 | 12.729 | 0.0 | 97.89 Neigh | 0.011973 | 0.011973 | 0.011973 | 0.0 | 0.09 Comm | 0.072533 | 0.072533 | 0.072533 | 0.0 | 0.56 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.01 Other | | 0.1883 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134292 ave 134292 max 134292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134292 Ave neighs/atom = 1157.69 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 : 552599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552599 -19.627768 -19.627768 -3.28988 1.2024052 -0.69469688 -10.377348 -19.627768 0 552600 -19.627771 -19.627771 1.3808626 2.4766467 1.7992672 -0.13332616 -19.627771 0 552700 -19.627843 -19.627843 0.015116522 0.18850959 -0.036063733 -0.10709629 -19.627843 0 552800 -19.627843 -19.627843 0.010740565 0.012172159 -0.004038279 0.024087815 -19.627843 0 552900 -19.627843 -19.627843 0.019083275 0.033470876 0.034930489 -0.011151541 -19.627843 0 553000 -19.627843 -19.627843 0.0078143728 0.015472841 -0.010761434 0.018731712 -19.627843 0 553100 -19.627843 -19.627843 0.0016935034 0.0030255945 -0.00152261 0.0035775258 -19.627843 0 553200 -19.627843 -19.627843 0.0048973657 0.010706185 0.0011735427 0.0028123691 -19.627843 0 553300 -19.627843 -19.627843 0.0022005466 0.0018632801 0.001131491 0.0036068687 -19.627843 0 553400 -19.627843 -19.627843 1.8581904e-06 -3.6578067e-06 0.00057389231 -0.00056465993 -19.627843 0 553500 -19.627843 -19.627843 -3.8569312e-05 6.4589749e-05 -7.7950091e-05 -0.00010234759 -19.627843 0 553600 -19.627843 -19.627843 -1.1367075e-06 -4.0015892e-06 1.0533242e-05 -9.9417752e-06 -19.627843 0 553700 -19.627843 -19.627843 -4.2554647e-06 -2.8161274e-06 -3.6491483e-06 -6.3011185e-06 -19.627843 0 553800 -19.627843 -19.627843 3.0456959e-07 4.530317e-07 -3.0393437e-07 7.6461143e-07 -19.627843 0 553900 -19.627843 -19.627843 -8.8042097e-10 8.7217785e-11 -4.6678359e-10 -2.2616971e-09 -19.627843 0 553944 -19.627843 -19.627843 1.2211921e-09 3.1576884e-10 1.3190803e-09 2.0287272e-09 -19.627843 0 Loop time of 23.6244 on 1 procs for 1345 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6277682797 -19.6278434679 -19.6278434679 Force two-norm initial, final = 0.0447948 1.03038e-11 Force max component initial, final = 0.0436797 8.53921e-12 Final line search alpha, max atom move = 1 8.53921e-12 Iterations, force evaluations = 1345 2687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.132 | 23.132 | 23.132 | 0.0 | 97.91 Neigh | 0.02184 | 0.02184 | 0.02184 | 0.0 | 0.09 Comm | 0.1259 | 0.1259 | 0.1259 | 0.0 | 0.53 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.00 Modify | 0.0016878 | 0.0016878 | 0.0016878 | 0.0 | 0.01 Other | | 0.3429 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134340 ave 134340 max 134340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134340 Ave neighs/atom = 1158.1 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 : 553944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553944 -19.631864 -19.631864 -5.135486 1.7317427 -1.0947544 -16.043446 -19.631864 0 554000 -19.632032 -19.632032 0.57839453 -0.39118529 -0.2165401 2.342909 -19.632032 0 554100 -19.632036 -19.632036 -0.11288206 0.073139027 -0.1447167 -0.26706852 -19.632036 0 554200 -19.632036 -19.632036 0.0075949377 0.047400456 -0.011292475 -0.013323169 -19.632036 0 554300 -19.632036 -19.632036 -0.0017640964 0.0048577824 0.0099044678 -0.020054539 -19.632036 0 554400 -19.632036 -19.632036 -0.0007169536 -0.0015942255 0.0014019299 -0.0019585652 -19.632036 0 554500 -19.632036 -19.632036 -3.0033522e-06 1.9730153e-06 -4.2230492e-06 -6.7600228e-06 -19.632036 0 554584 -19.632036 -19.632036 -2.017485e-07 -2.9498919e-07 -1.8027839e-08 -2.9222846e-07 -19.632036 0 Loop time of 12.0335 on 1 procs for 640 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.631864342 -19.6320364241 -19.6320364241 Force two-norm initial, final = 0.0691302 2.53165e-09 Force max component initial, final = 0.0675207 1.24123e-09 Final line search alpha, max atom move = 1 1.24123e-09 Iterations, force evaluations = 640 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.742 | 11.742 | 11.742 | 0.0 | 97.58 Neigh | 0.043355 | 0.043355 | 0.043355 | 0.0 | 0.36 Comm | 0.064355 | 0.064355 | 0.064355 | 0.0 | 0.53 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.01 Other | | 0.1825 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134317 ave 134317 max 134317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134317 Ave neighs/atom = 1157.91 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 : 554584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554584 -19.637462 -19.637462 -6.8994947 2.2261025 -1.4673767 -21.45721 -19.637462 0 554600 -19.637723 -19.637723 2.6312926 2.0219969 3.0939774 2.7779036 -19.637723 0 554700 -19.637769 -19.637769 0.17465819 -0.058091753 0.29068791 0.29137842 -19.637769 0 554800 -19.63777 -19.63777 -0.080107311 -0.20759712 -0.036430824 0.0037060064 -19.63777 0 554900 -19.63777 -19.63777 -0.079034026 -0.0032180204 -0.033226138 -0.20065792 -19.63777 0 555000 -19.63777 -19.63777 -0.0093066259 0.0012958337 -0.028035985 -0.0011797266 -19.63777 0 555100 -19.63777 -19.63777 0.011092974 0.015735687 0.011537404 0.0060058306 -19.63777 0 555200 -19.63777 -19.63777 -0.0014302058 -0.00098391571 -0.0018248623 -0.0014818395 -19.63777 0 555300 -19.63777 -19.63777 -3.0602161e-05 -3.0228333e-05 -3.113599e-05 -3.0442161e-05 -19.63777 0 Loop time of 13.0821 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6374621186 -19.6377700463 -19.6377700463 Force two-norm initial, final = 0.0923874 3.32965e-07 Force max component initial, final = 0.0902877 1.30983e-07 Final line search alpha, max atom move = 0.5 6.54916e-08 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.75 | 12.75 | 12.75 | 0.0 | 97.46 Neigh | 0.067758 | 0.067758 | 0.067758 | 0.0 | 0.52 Comm | 0.072573 | 0.072573 | 0.072573 | 0.0 | 0.55 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.00 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.01 Other | | 0.1907 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134373 ave 134373 max 134373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134373 Ave neighs/atom = 1158.39 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 : 555300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555300 -19.644568 -19.644568 -8.5579517 2.6509933 -1.8352992 -26.489549 -19.644568 0 555400 -19.645043 -19.645043 -0.097678352 -0.65945545 0.61937852 -0.25295813 -19.645043 0 555500 -19.645045 -19.645045 -0.00048480069 0.13455155 0.051086031 -0.18709198 -19.645045 0 555600 -19.645045 -19.645045 -0.0010166385 0.0023187079 -0.0055383749 0.0001697514 -19.645045 0 555700 -19.645045 -19.645045 0.00068226486 0.0021312965 -0.0018058094 0.0017213075 -19.645045 0 555800 -19.645045 -19.645045 -1.6910359e-05 0.00025831996 -0.0010978522 0.00078880117 -19.645045 0 555900 -19.645045 -19.645045 -4.7448477e-07 -2.7820272e-06 -1.7652976e-06 3.1238706e-06 -19.645045 0 556000 -19.645045 -19.645045 -4.6997495e-07 -1.1724077e-06 -6.4931281e-08 -1.7258588e-07 -19.645045 0 556018 -19.645045 -19.645045 3.7674417e-09 9.226927e-08 -4.9566294e-08 -3.1400651e-08 -19.645045 0 Loop time of 13.1242 on 1 procs for 718 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 = -19.6445684541 -19.6450448899 -19.6450448899 Force two-norm initial, final = 0.114005 2.14051e-09 Force max component initial, final = 0.111434 4.31832e-10 Final line search alpha, max atom move = 0.5 2.15916e-10 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.775 | 12.775 | 12.775 | 0.0 | 97.34 Neigh | 0.078527 | 0.078527 | 0.078527 | 0.0 | 0.60 Comm | 0.072154 | 0.072154 | 0.072154 | 0.0 | 0.55 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.01 Other | | 0.197 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134416 ave 134416 max 134416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134416 Ave neighs/atom = 1158.76 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556018 -19.653139 -19.653139 -10.095685 2.9111014 -2.1803481 -31.017809 -19.653139 0 556100 -19.653788 -19.653788 -1.6311025 -2.7087524 -1.8759152 -0.30863985 -19.653788 0 556200 -19.653803 -19.653803 -0.015221016 0.00011729587 0.018414968 -0.064195311 -19.653803 0 556300 -19.653804 -19.653804 -0.033213526 -0.049829426 -0.04852955 -0.0012816011 -19.653804 0 556400 -19.653804 -19.653804 0.0024816423 -0.0097290596 0.012732047 0.0044419392 -19.653804 0 556500 -19.653804 -19.653804 -0.00022872701 -0.0023385722 0.0024402712 -0.00078788007 -19.653804 0 556600 -19.653804 -19.653804 0.00024515287 0.00085670356 -0.00075148653 0.00063024157 -19.653804 0 556700 -19.653804 -19.653804 -0.00018316867 -0.00022934771 0.00010556718 -0.00042572549 -19.653804 0 556724 -19.653804 -19.653804 -3.6071329e-08 1.6838543e-06 -2.3914014e-06 5.9933314e-07 -19.653804 0 Loop time of 13.9739 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6531388334 -19.6538040168 -19.6538040168 Force two-norm initial, final = 0.133409 1.69305e-07 Force max component initial, final = 0.130441 3.4035e-08 Final line search alpha, max atom move = 0.5 1.70175e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.584 | 13.584 | 13.584 | 0.0 | 97.21 Neigh | 0.11183 | 0.11183 | 0.11183 | 0.0 | 0.80 Comm | 0.076844 | 0.076844 | 0.076844 | 0.0 | 0.55 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.01 Other | | 0.2003 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134459 ave 134459 max 134459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134459 Ave neighs/atom = 1159.13 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 : 556724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556724 -19.66303 -19.66303 -11.424301 2.9448052 -2.45456 -34.763148 -19.66303 0 556800 -19.663873 -19.663873 0.21450079 0.30653487 0.26836114 0.068606362 -19.663873 0 556900 -19.663878 -19.663878 -0.092214434 0.023706258 -0.10882651 -0.19152305 -19.663878 0 557000 -19.663879 -19.663879 -0.061682712 -0.067991257 -0.039964327 -0.077092552 -19.663879 0 557100 -19.663879 -19.663879 0.0095374614 0.00061202159 0.002865684 0.025134679 -19.663879 0 557200 -19.663879 -19.663879 0.00070827659 0.00046718722 0.00091972352 0.00073791902 -19.663879 0 557300 -19.663879 -19.663879 7.3667874e-05 -0.00026659528 0.00017093685 0.00031666205 -19.663879 0 557400 -19.663879 -19.663879 2.3619051e-05 8.7902429e-05 -9.8366258e-05 8.1320983e-05 -19.663879 0 557500 -19.663879 -19.663879 -1.8801041e-05 -2.2999113e-05 -9.7972505e-07 -3.2424283e-05 -19.663879 0 557595 -19.663879 -19.663879 -3.3416716e-06 -2.7164171e-06 -4.6563369e-06 -2.6522609e-06 -19.663879 0 Loop time of 17.9337 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6630300127 -19.6638787956 -19.6638787956 Force two-norm initial, final = 0.149379 2.57822e-08 Force max component initial, final = 0.146136 1.95669e-08 Final line search alpha, max atom move = 1 1.95669e-08 Iterations, force evaluations = 871 1739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.513 | 17.513 | 17.513 | 0.0 | 97.65 Neigh | 0.066416 | 0.066416 | 0.066416 | 0.0 | 0.37 Comm | 0.09387 | 0.09387 | 0.09387 | 0.0 | 0.52 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.01 Other | | 0.259 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134570 ave 134570 max 134570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134570 Ave neighs/atom = 1160.09 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 : 557595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557595 -19.67391 -19.67391 -12.269337 2.8592462 -2.6293938 -37.037862 -19.67391 0 557600 -19.674549 -19.674549 2.5756202 11.154868 10.814205 -14.242213 -19.674549 0 557700 -19.674887 -19.674887 0.69154609 0.65547071 0.20530221 1.2138654 -19.674887 0 557800 -19.67489 -19.67489 -0.1527398 -0.52570739 0.11973459 -0.052246611 -19.67489 0 557900 -19.674891 -19.674891 -0.023194199 -0.12324373 0.10513507 -0.051473938 -19.674891 0 558000 -19.674891 -19.674891 0.0085401351 0.0036961165 0.015508207 0.0064160819 -19.674891 0 558100 -19.674891 -19.674891 0.038590435 0.038239876 0.049998565 0.027532864 -19.674891 0 558200 -19.674891 -19.674891 0.0059544016 0.014254127 0.00069509444 0.0029139831 -19.674891 0 558300 -19.674891 -19.674891 0.00017837896 -7.4837351e-05 0.00016633079 0.00044364343 -19.674891 0 558400 -19.674891 -19.674891 0.036368809 0.015851218 0.030116721 0.063138487 -19.674891 0 558500 -19.674891 -19.674891 0.0016587323 0.003393783 0.0028056478 -0.0012232338 -19.674891 0 558600 -19.674891 -19.674891 -0.0012379607 -0.00065287005 -0.0001570298 -0.0029039822 -19.674891 0 558667 -19.674891 -19.674891 -6.703073e-07 1.3475501e-06 -1.2084632e-05 8.7261598e-06 -19.674891 0 Loop time of 21.9882 on 1 procs for 1072 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 = -19.673910321 -19.6748910446 -19.6748910446 Force two-norm initial, final = 0.159048 2.96501e-07 Force max component initial, final = 0.155633 6.5066e-08 Final line search alpha, max atom move = 0.5 3.2533e-08 Iterations, force evaluations = 1072 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.444 | 21.444 | 21.444 | 0.0 | 97.52 Neigh | 0.10835 | 0.10835 | 0.10835 | 0.0 | 0.49 Comm | 0.1169 | 0.1169 | 0.1169 | 0.0 | 0.53 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.001435 | 0.001435 | 0.001435 | 0.0 | 0.01 Other | | 0.3175 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134658 ave 134658 max 134658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134658 Ave neighs/atom = 1160.84 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 : 558667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558667 -19.685131 -19.685131 -12.367533 2.500453 -2.6141483 -36.988904 -19.685131 0 558700 -19.686045 -19.686045 0.41391475 0.23318623 1.5007 -0.49214196 -19.686045 0 558800 -19.686125 -19.686125 -0.098241129 0.045490089 -0.0045769267 -0.33563655 -19.686125 0 558900 -19.686125 -19.686125 -0.0053639758 -0.056464053 0.0092515236 0.031120602 -19.686125 0 559000 -19.686126 -19.686126 -0.046645061 -0.0030466738 -0.10687424 -0.030014267 -19.686126 0 559100 -19.686126 -19.686126 -0.0045731829 -0.025088454 -0.026126358 0.037495264 -19.686126 0 559200 -19.686126 -19.686126 -0.0063535547 -0.000201993 0.012080941 -0.030939612 -19.686126 0 559300 -19.686126 -19.686126 -0.0046931634 -0.004689135 -0.01648477 0.0070944146 -19.686126 0 559400 -19.686126 -19.686126 0.00020191665 -7.5413805e-05 0.0011798708 -0.00049870704 -19.686126 0 559500 -19.686126 -19.686126 0.00052007275 0.0008530357 0.00040869537 0.00029848717 -19.686126 0 559600 -19.686126 -19.686126 0.00015304806 -2.6459594e-05 0.00013601171 0.00034959205 -19.686126 0 559700 -19.686126 -19.686126 -7.1071463e-05 -0.00030494449 3.4152439e-05 5.7577658e-05 -19.686126 0 559730 -19.686126 -19.686126 -5.5924176e-06 -7.0005132e-06 -3.9209402e-06 -5.8557992e-06 -19.686126 0 Loop time of 21.9257 on 1 procs for 1063 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 = -19.6851308237 -19.686125942 -19.686125942 Force two-norm initial, final = 0.158724 3.54779e-07 Force max component initial, final = 0.155358 7.08399e-08 Final line search alpha, max atom move = 0.5 3.542e-08 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.346 | 21.346 | 21.346 | 0.0 | 97.36 Neigh | 0.14478 | 0.14478 | 0.14478 | 0.0 | 0.66 Comm | 0.11788 | 0.11788 | 0.11788 | 0.0 | 0.54 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.0014181 | 0.0014181 | 0.0014181 | 0.0 | 0.01 Other | | 0.3154 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134741 ave 134741 max 134741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134741 Ave neighs/atom = 1161.56 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 : 559730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559730 -19.695597 -19.695597 -11.302407 1.8685346 -2.2614842 -33.51427 -19.695597 0 559800 -19.696407 -19.696407 -0.93622828 -1.4604042 -0.89759446 -0.45068624 -19.696407 0 559900 -19.696427 -19.696427 0.63275422 0.72256315 0.19206402 0.9836355 -19.696427 0 560000 -19.696428 -19.696428 0.066686089 0.12931833 0.021633674 0.049106261 -19.696428 0 560100 -19.696428 -19.696428 -0.048017331 -0.04199576 -0.064156277 -0.037899956 -19.696428 0 560200 -19.696428 -19.696428 -0.014143646 -0.0029365322 0.033806044 -0.073300449 -19.696428 0 560300 -19.696428 -19.696428 0.023129505 0.029824651 0.045532817 -0.0059689532 -19.696428 0 560400 -19.696428 -19.696428 0.023663513 0.026753075 0.016921283 0.027316181 -19.696428 0 560500 -19.696428 -19.696428 -0.0023914521 -0.002108217 -0.0021461048 -0.0029200346 -19.696428 0 560600 -19.696428 -19.696428 6.8129353e-05 8.3221501e-05 0.00012358716 -2.4205974e-06 -19.696428 0 560700 -19.696428 -19.696428 -2.0189537e-06 -1.500631e-06 -3.2482304e-06 -1.3079998e-06 -19.696428 0 560708 -19.696428 -19.696428 3.5866868e-05 4.489365e-05 5.9529492e-05 3.1774608e-06 -19.696428 0 Loop time of 20.0041 on 1 procs for 978 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6955972913 -19.6964284611 -19.6964284611 Force two-norm initial, final = 0.143698 3.14789e-07 Force max component initial, final = 0.140704 2.49844e-07 Final line search alpha, max atom move = 1 2.49844e-07 Iterations, force evaluations = 978 1953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.482 | 19.482 | 19.482 | 0.0 | 97.39 Neigh | 0.12447 | 0.12447 | 0.12447 | 0.0 | 0.62 Comm | 0.10744 | 0.10744 | 0.10744 | 0.0 | 0.54 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.0013208 | 0.0013208 | 0.0013208 | 0.0 | 0.01 Other | | 0.289 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134773 ave 134773 max 134773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134773 Ave neighs/atom = 1161.84 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 : 560708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560708 -19.703759 -19.703759 -8.7123494 0.90209836 -1.5100377 -25.529109 -19.703759 0 560800 -19.704246 -19.704246 0.17853966 -0.25532569 0.54343636 0.2475083 -19.704246 0 560900 -19.704253 -19.704253 -0.28290378 -0.45295494 -0.04925498 -0.34650142 -19.704253 0 561000 -19.704256 -19.704256 -0.14149926 -0.76011506 0.45022244 -0.11460517 -19.704256 0 561100 -19.70426 -19.70426 0.061808208 0.18905644 0.0268388 -0.030470618 -19.70426 0 561200 -19.704261 -19.704261 -0.0026989066 0.010515082 0.065173535 -0.083785337 -19.704261 0 561300 -19.704261 -19.704261 -0.0104864 -0.0067130666 -0.031193634 0.0064474993 -19.704261 0 561400 -19.704261 -19.704261 0.031596711 0.040955495 0.027350305 0.026484334 -19.704261 0 561500 -19.704261 -19.704261 0.00075807448 0.00086419487 0.0017338659 -0.00032383735 -19.704261 0 561600 -19.704261 -19.704261 9.2640668e-05 0.00059564014 -0.00042000363 0.00010228549 -19.704261 0 561624 -19.704261 -19.704261 1.2765859e-05 0.00018237095 -0.00010934104 -3.4732332e-05 -19.704261 0 Loop time of 18.7494 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7037591297 -19.7042611182 -19.7042611182 Force two-norm initial, final = 0.109384 9.89897e-07 Force max component initial, final = 0.107138 7.65062e-07 Final line search alpha, max atom move = 1 7.65062e-07 Iterations, force evaluations = 916 1831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.3 | 18.3 | 18.3 | 0.0 | 97.60 Neigh | 0.078947 | 0.078947 | 0.078947 | 0.0 | 0.42 Comm | 0.098642 | 0.098642 | 0.098642 | 0.0 | 0.53 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.00 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.01 Other | | 0.2705 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134808 ave 134808 max 134808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134808 Ave neighs/atom = 1162.14 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 : 561624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561624 -19.707929 -19.707929 -4.3372537 -0.18720142 -0.26030193 -12.564258 -19.707929 0 561700 -19.708094 -19.708094 -0.08440824 -0.21945106 -0.092335269 0.058561613 -19.708094 0 561800 -19.708096 -19.708096 -0.0044633365 0.016165957 -0.054295202 0.024739236 -19.708096 0 561900 -19.708097 -19.708097 -0.041664472 -0.061749104 -0.022511915 -0.040732397 -19.708097 0 562000 -19.708097 -19.708097 0.047619993 0.02412396 -0.023252326 0.14198834 -19.708097 0 562100 -19.708097 -19.708097 -0.010178736 -0.0038055492 -0.0099280948 -0.016802565 -19.708097 0 562200 -19.708097 -19.708097 0.0030737058 0.0033494217 0.002023993 0.0038477028 -19.708097 0 562300 -19.708097 -19.708097 -0.0029016663 -0.0023783291 -0.0034614697 -0.0028652002 -19.708097 0 562400 -19.708097 -19.708097 -0.00099050291 0.00090963467 0.0021367824 -0.0060179258 -19.708097 0 562500 -19.708097 -19.708097 -0.00049517281 0.00073800544 4.7143642e-05 -0.0022706675 -19.708097 0 562600 -19.708097 -19.708097 -0.00024585952 -4.6554877e-05 0.00022336532 -0.00091438901 -19.708097 0 562700 -19.708097 -19.708097 9.2850665e-05 0.00015803766 3.3869419e-05 8.6644919e-05 -19.708097 0 562800 -19.708097 -19.708097 1.2919226e-06 2.3267119e-06 3.1307331e-07 1.2359825e-06 -19.708097 0 562900 -19.708097 -19.708097 1.6226055e-07 1.7199319e-08 3.153403e-07 1.5424203e-07 -19.708097 0 563000 -19.708097 -19.708097 8.1711639e-10 -2.8110206e-10 2.2468533e-09 4.855979e-10 -19.708097 0 563041 -19.708097 -19.708097 4.1540322e-11 -1.4571089e-11 1.7220884e-10 -3.3016782e-11 -19.708097 0 Loop time of 28.8815 on 1 procs for 1417 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 = -19.707928727 -19.70809741 -19.70809741 Force two-norm initial, final = 0.0541261 4.62624e-12 Force max component initial, final = 0.0527138 1.02527e-12 Final line search alpha, max atom move = 0.5 5.12636e-13 Iterations, force evaluations = 1417 2830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.254 | 28.254 | 28.254 | 0.0 | 97.83 Neigh | 0.057544 | 0.057544 | 0.057544 | 0.0 | 0.20 Comm | 0.14957 | 0.14957 | 0.14957 | 0.0 | 0.52 Output | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.00 Modify | 0.0019526 | 0.0019526 | 0.0019526 | 0.0 | 0.01 Other | | 0.4183 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134815 ave 134815 max 134815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134815 Ave neighs/atom = 1162.2 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 : 563041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563041 -19.707038 -19.707038 1.1861618 -1.3372806 1.2755448 3.6202212 -19.707038 0 563100 -19.707107 -19.707107 0.072627183 -0.076445286 -0.1288197 0.42314653 -19.707107 0 563200 -19.707109 -19.707109 -0.11328459 -0.11192217 -0.19800922 -0.029922379 -19.707109 0 563300 -19.70711 -19.70711 -0.04078917 -0.025872411 -0.036239362 -0.060255737 -19.70711 0 563400 -19.70711 -19.70711 -0.0072297876 -0.087542781 0.07608632 -0.010232902 -19.70711 0 563500 -19.707111 -19.707111 0.094784457 0.033111571 0.19701739 0.054224409 -19.707111 0 563600 -19.707111 -19.707111 -0.042103492 -0.036279745 -0.057669959 -0.032360771 -19.707111 0 563700 -19.707111 -19.707111 -0.021027429 -0.05126549 -0.005078602 -0.0067381952 -19.707111 0 563800 -19.707111 -19.707111 -0.0075346407 -0.01495947 -0.017041768 0.0093973159 -19.707111 0 563900 -19.707111 -19.707111 -0.0017817289 0.016994735 -0.027360647 0.0050207262 -19.707111 0 564000 -19.707111 -19.707111 -0.0055502493 0.027948157 -0.018989993 -0.025608912 -19.707111 0 564100 -19.707111 -19.707111 0.068546149 0.062594545 0.05757442 0.085469481 -19.707111 0 564200 -19.707111 -19.707111 0.0059292101 0.0041377309 0.0078830552 0.0057668443 -19.707111 0 564300 -19.707111 -19.707111 4.9531563e-06 3.2287094e-05 3.3461369e-05 -5.0888994e-05 -19.707111 0 564400 -19.707111 -19.707111 -3.0553677e-06 -5.6730737e-06 -3.0227529e-06 -4.7027659e-07 -19.707111 0 564449 -19.707111 -19.707111 -4.5861343e-09 -3.0699395e-06 2.9765549e-06 7.9626168e-08 -19.707111 0 Loop time of 28.8658 on 1 procs for 1408 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 = -19.7070378808 -19.7071109363 -19.7071109363 Force two-norm initial, final = 0.0190174 2.14819e-08 Force max component initial, final = 0.0151867 1.28792e-08 Final line search alpha, max atom move = 0.5 6.43961e-09 Iterations, force evaluations = 1408 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.278 | 28.278 | 28.278 | 0.0 | 97.96 Neigh | 0.018049 | 0.018049 | 0.018049 | 0.0 | 0.06 Comm | 0.14722 | 0.14722 | 0.14722 | 0.0 | 0.51 Output | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.00 Modify | 0.0018902 | 0.0018902 | 0.0018902 | 0.0 | 0.01 Other | | 0.4201 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134882 ave 134882 max 134882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134882 Ave neighs/atom = 1162.78 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 : 564449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564449 -19.701352 -19.701352 6.6968728 -2.4522845 2.780829 19.762074 -19.701352 0 564500 -19.701635 -19.701635 1.2416007 -0.13199971 1.6386685 2.2181335 -19.701635 0 564600 -19.701646 -19.701646 -0.13475185 -0.15267077 -0.09870167 -0.1528831 -19.701646 0 564700 -19.701646 -19.701646 0.024949808 0.0096521445 0.038698282 0.026498998 -19.701646 0 564800 -19.701646 -19.701646 0.024682092 0.021384818 0.027899789 0.024761668 -19.701646 0 564900 -19.701647 -19.701647 -0.00068716304 0.0022554917 -0.0018747447 -0.0024422362 -19.701647 0 565000 -19.701647 -19.701647 1.9791195e-06 -0.00056064567 0.00045688756 0.00010969547 -19.701647 0 565100 -19.701647 -19.701647 -0.00012911825 -0.00024791227 -2.857419e-06 -0.00013658506 -19.701647 0 565160 -19.701647 -19.701647 2.0830899e-07 -6.6704165e-06 1.2869608e-06 6.0083827e-06 -19.701647 0 Loop time of 14.5255 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7013517567 -19.701646575 -19.701646575 Force two-norm initial, final = 0.0861054 1.06622e-07 Force max component initial, final = 0.0829041 2.79915e-08 Final line search alpha, max atom move = 0.5 1.39958e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.163 | 14.163 | 14.163 | 0.0 | 97.50 Neigh | 0.075163 | 0.075163 | 0.075163 | 0.0 | 0.52 Comm | 0.0773 | 0.0773 | 0.0773 | 0.0 | 0.53 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.01 Other | | 0.2092 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134855 ave 134855 max 134855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134855 Ave neighs/atom = 1162.54 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 : 565160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565160 -19.692355 -19.692355 10.895886 -3.3480695 3.8223136 32.213414 -19.692355 0 565200 -19.692965 -19.692965 -0.27917207 -0.11996163 -0.57551274 -0.14204185 -19.692965 0 565300 -19.693009 -19.693009 0.19660234 -0.030947439 0.42033103 0.20042343 -19.693009 0 565400 -19.69301 -19.69301 -0.012844833 -0.0088663212 -0.014785752 -0.014882425 -19.69301 0 565500 -19.69301 -19.69301 0.0019193704 -0.011153648 0.053455023 -0.036543263 -19.69301 0 565600 -19.69301 -19.69301 -0.011020993 0.0046386021 -0.01712173 -0.02057985 -19.69301 0 565700 -19.69301 -19.69301 -0.00045672397 -0.0020538593 0.00088885586 -0.00020516848 -19.69301 0 565800 -19.69301 -19.69301 -0.00024035073 -0.00018517562 -0.0003641877 -0.00017168888 -19.69301 0 565871 -19.69301 -19.69301 -4.5092564e-08 4.8274743e-08 -2.0789604e-07 2.4343601e-08 -19.69301 0 Loop time of 14.6012 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6923552298 -19.6930100129 -19.6930100129 Force two-norm initial, final = 0.139297 2.00244e-08 Force max component initial, final = 0.135165 3.83714e-09 Final line search alpha, max atom move = 0.5 1.91857e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.236 | 14.236 | 14.236 | 0.0 | 97.50 Neigh | 0.076156 | 0.076156 | 0.076156 | 0.0 | 0.52 Comm | 0.077844 | 0.077844 | 0.077844 | 0.0 | 0.53 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.00092554 | 0.00092554 | 0.00092554 | 0.0 | 0.01 Other | | 0.2098 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134831 ave 134831 max 134831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134831 Ave neighs/atom = 1162.34 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 : 565871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565871 -19.681881 -19.681881 13.127114 -3.9792156 4.2793708 39.081186 -19.681881 0 565900 -19.682699 -19.682699 -0.59035843 -0.14506385 -0.81796379 -0.80804766 -19.682699 0 566000 -19.682794 -19.682794 0.040780382 0.082418193 -0.025513066 0.065436019 -19.682794 0 566100 -19.682794 -19.682794 -0.0005869044 -0.0038827122 -0.0051891122 0.0073111112 -19.682794 0 566200 -19.682794 -19.682794 -0.015697459 -0.018357205 0.00082330778 -0.029558481 -19.682794 0 566300 -19.682794 -19.682794 -0.0017533687 -0.002580833 -0.0028940511 0.00021477798 -19.682794 0 566400 -19.682794 -19.682794 -2.5652777e-05 -3.8581199e-05 -3.9369852e-05 9.9272031e-07 -19.682794 0 566500 -19.682794 -19.682794 -1.791765e-07 -4.5494192e-07 -4.0353449e-07 3.209469e-07 -19.682794 0 566600 -19.682794 -19.682794 4.7685693e-09 3.410704e-09 6.311015e-09 4.5839889e-09 -19.682794 0 566627 -19.682794 -19.682794 -4.3578367e-10 -3.9183682e-11 -6.8809471e-10 -5.8007261e-10 -19.682794 0 Loop time of 15.4206 on 1 procs for 756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6818813621 -19.6827940721 -19.6827940721 Force two-norm initial, final = 0.168729 4.23053e-12 Force max component initial, final = 0.164033 2.88897e-12 Final line search alpha, max atom move = 1 2.88897e-12 Iterations, force evaluations = 756 1511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.007 | 15.007 | 15.007 | 0.0 | 97.32 Neigh | 0.10735 | 0.10735 | 0.10735 | 0.0 | 0.70 Comm | 0.083501 | 0.083501 | 0.083501 | 0.0 | 0.54 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.01 Other | | 0.2218 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134703 ave 134703 max 134703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134703 Ave neighs/atom = 1161.23 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 566627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566627 -19.671358 -19.671358 13.669768 -4.2003165 4.2567095 40.952912 -19.671358 0 566700 -19.672312 -19.672312 -0.82010811 -1.774408 -0.750887 0.064970636 -19.672312 0 566800 -19.67233 -19.67233 -0.084421842 -0.18956032 -0.11804241 0.054337195 -19.67233 0 566900 -19.672331 -19.672331 -0.025862677 -0.017778473 -0.051811834 -0.007997723 -19.672331 0 567000 -19.672333 -19.672333 0.012671701 0.026983217 0.025047142 -0.014015257 -19.672333 0 567100 -19.672333 -19.672333 -0.01160423 -0.0061888584 0.0025452499 -0.031169081 -19.672333 0 567200 -19.672333 -19.672333 0.00072029621 -0.012029763 0.0078344495 0.0063562024 -19.672333 0 567300 -19.672333 -19.672333 0.0019537092 0.0037078295 0.00094410228 0.0012091958 -19.672333 0 567400 -19.672333 -19.672333 0.00011588375 0.00043761364 0.00046142755 -0.00055138993 -19.672333 0 567500 -19.672333 -19.672333 1.6899736e-05 9.0581151e-06 1.0670864e-05 3.097023e-05 -19.672333 0 567600 -19.672333 -19.672333 -2.2694525e-06 -2.7956065e-06 -2.6700044e-06 -1.3427466e-06 -19.672333 0 567653 -19.672333 -19.672333 -2.0993e-07 -3.2022279e-07 -2.9990699e-07 -9.6602289e-09 -19.672333 0 Loop time of 21.1593 on 1 procs for 1026 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6713581646 -19.6723333686 -19.6723333686 Force two-norm initial, final = 0.176709 2.09949e-09 Force max component initial, final = 0.171954 1.34527e-09 Final line search alpha, max atom move = 1 1.34527e-09 Iterations, force evaluations = 1026 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.648 | 20.648 | 20.648 | 0.0 | 97.58 Neigh | 0.09188 | 0.09188 | 0.09188 | 0.0 | 0.43 Comm | 0.112 | 0.112 | 0.112 | 0.0 | 0.53 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0014575 | 0.0014575 | 0.0014575 | 0.0 | 0.01 Other | | 0.3057 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134611 ave 134611 max 134611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134611 Ave neighs/atom = 1160.44 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567653 -19.661644 -19.661644 12.90099 -4.147573 3.8853289 38.965215 -19.661644 0 567700 -19.662453 -19.662453 -0.23640731 -0.01161359 0.63445789 -1.3320662 -19.662453 0 567800 -19.662518 -19.662518 -0.3696988 -0.53449196 -0.28923294 -0.28537151 -19.662518 0 567900 -19.66252 -19.66252 0.00087284419 -0.11190965 -0.058515051 0.17304324 -19.66252 0 568000 -19.66252 -19.66252 -0.0035508072 -0.0065417321 0.013101042 -0.017211732 -19.66252 0 568100 -19.662521 -19.662521 -0.0192502 -0.018273007 -0.032683748 -0.0067938434 -19.662521 0 568200 -19.662521 -19.662521 -0.0013208223 -0.0001126153 -0.0018528977 -0.0019969538 -19.662521 0 568300 -19.662521 -19.662521 -0.0010160661 -0.0015225369 0.00050118839 -0.0020268499 -19.662521 0 568400 -19.662521 -19.662521 -0.0015645535 -0.0012783904 -0.0010994897 -0.0023157804 -19.662521 0 568500 -19.662521 -19.662521 -2.0600716e-06 1.6901957e-06 5.4131917e-06 -1.3283602e-05 -19.662521 0 568600 -19.662521 -19.662521 -3.2113171e-07 7.4298016e-08 -3.1547475e-07 -7.2221841e-07 -19.662521 0 568700 -19.662521 -19.662521 -1.3569215e-08 -3.4463981e-08 1.6461394e-07 -1.7085761e-07 -19.662521 0 568800 -19.662521 -19.662521 2.7771545e-08 3.0626378e-08 3.2939187e-08 1.9749068e-08 -19.662521 0 568863 -19.662521 -19.662521 -1.5696501e-09 3.241049e-09 -5.6388122e-09 -2.3111871e-09 -19.662521 0 Loop time of 24.7621 on 1 procs for 1210 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6616441171 -19.6625205835 -19.6625205835 Force two-norm initial, final = 0.168149 3.18388e-11 Force max component initial, final = 0.163675 2.36941e-11 Final line search alpha, max atom move = 1 2.36941e-11 Iterations, force evaluations = 1210 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.17 | 24.17 | 24.17 | 0.0 | 97.61 Neigh | 0.10162 | 0.10162 | 0.10162 | 0.0 | 0.41 Comm | 0.13046 | 0.13046 | 0.13046 | 0.0 | 0.53 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.00 Modify | 0.0016222 | 0.0016222 | 0.0016222 | 0.0 | 0.01 Other | | 0.3576 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134643 ave 134643 max 134643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134643 Ave neighs/atom = 1160.72 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568863 -19.653171 -19.653171 11.41302 -3.8510477 3.3606116 34.729496 -19.653171 0 568900 -19.653818 -19.653818 0.24588256 0.22028481 0.30184712 0.21551575 -19.653818 0 569000 -19.653867 -19.653867 0.12408227 0.0083477644 0.17224067 0.19165838 -19.653867 0 569100 -19.653868 -19.653868 0.054873946 0.053761062 -0.039807708 0.15066848 -19.653868 0 569200 -19.653868 -19.653868 0.070139583 0.095811276 0.013981815 0.10062566 -19.653868 0 569300 -19.653868 -19.653868 0.00052921266 0.0003897542 -0.0002572851 0.0014551689 -19.653868 0 569400 -19.653868 -19.653868 0.00098899141 -0.0002035251 0.0019778353 0.0011926641 -19.653868 0 569500 -19.653868 -19.653868 0.00032667765 0.00079922862 -1.9170388e-05 0.00019997473 -19.653868 0 569598 -19.653868 -19.653868 -9.3141961e-06 7.2795039e-06 -3.3364197e-05 -1.8578953e-06 -19.653868 0 Loop time of 15.1268 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6531705816 -19.6538678097 -19.6538678097 Force two-norm initial, final = 0.149915 2.58532e-07 Force max component initial, final = 0.145941 1.40248e-07 Final line search alpha, max atom move = 0.5 7.01238e-08 Iterations, force evaluations = 735 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.733 | 14.733 | 14.733 | 0.0 | 97.39 Neigh | 0.093766 | 0.093766 | 0.093766 | 0.0 | 0.62 Comm | 0.081225 | 0.081225 | 0.081225 | 0.0 | 0.54 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.01 Other | | 0.2179 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134593 ave 134593 max 134593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134593 Ave neighs/atom = 1160.28 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569598 -19.646132 -19.646132 9.5299158 -3.340277 2.7463896 29.183635 -19.646132 0 569600 -19.646161 -19.646161 -0.41491978 1.0733562 0.90938096 -3.2274965 -19.646161 0 569700 -19.646629 -19.646629 0.0061016527 -0.6181774 0.31470669 0.32177567 -19.646629 0 569800 -19.64663 -19.64663 -0.097833216 0.11079633 -0.26421336 -0.14008262 -19.64663 0 569900 -19.64663 -19.64663 0.0069366151 0.014117774 0.021514951 -0.014822879 -19.64663 0 570000 -19.64663 -19.64663 -0.003914874 0.0046558256 0.0027135537 -0.019114001 -19.64663 0 570057 -19.64663 -19.64663 0.00021902082 0.0005258935 0.00050427952 -0.00037311057 -19.64663 0 Loop time of 9.49735 on 1 procs for 459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6461323296 -19.6466303233 -19.6466303233 Force two-norm initial, final = 0.126019 6.68378e-06 Force max component initial, final = 0.12268 2.21151e-06 Final line search alpha, max atom move = 1 2.21151e-06 Iterations, force evaluations = 459 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2383 | 9.2383 | 9.2383 | 0.0 | 97.27 Neigh | 0.068283 | 0.068283 | 0.068283 | 0.0 | 0.72 Comm | 0.052044 | 0.052044 | 0.052044 | 0.0 | 0.55 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.01 Other | | 0.1379 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134545 ave 134545 max 134545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134545 Ave neighs/atom = 1159.87 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 : 570057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570057 -19.640598 -19.640598 7.502937 -2.7215611 2.1209366 23.109436 -19.640598 0 570100 -19.6409 -19.6409 0.3814242 1.4170105 -0.62894238 0.35620448 -19.6409 0 570200 -19.640915 -19.640915 0.076626909 0.076803731 0.081389047 0.07168795 -19.640915 0 570300 -19.640915 -19.640915 -0.045811928 -0.062415734 -0.020380996 -0.054639056 -19.640915 0 570400 -19.640915 -19.640915 -0.0084710367 -0.0076619622 -0.0095479331 -0.0082032147 -19.640915 0 570500 -19.640915 -19.640915 -0.0014863258 0.016765178 -0.019578125 -0.0016460301 -19.640915 0 570600 -19.640915 -19.640915 0.0011571636 0.015751974 -0.0057928414 -0.0064876416 -19.640915 0 570700 -19.640915 -19.640915 -0.0015863565 0.0048733971 -0.0064520188 -0.0031804479 -19.640915 0 570800 -19.640915 -19.640915 -0.0021344427 -0.0052316952 -0.0063619091 0.0051902761 -19.640915 0 570900 -19.640915 -19.640915 -0.0026011571 -0.0022852631 -0.0021696644 -0.0033485437 -19.640915 0 570917 -19.640915 -19.640915 0.00032532442 -1.3201438e-05 0.00013211937 0.00085705532 -19.640915 0 Loop time of 17.7584 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6405976126 -19.6409152192 -19.6409152192 Force two-norm initial, final = 0.0998253 3.90686e-06 Force max component initial, final = 0.097176 3.60392e-06 Final line search alpha, max atom move = 1 3.60392e-06 Iterations, force evaluations = 860 1717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.327 | 17.327 | 17.327 | 0.0 | 97.57 Neigh | 0.079986 | 0.079986 | 0.079986 | 0.0 | 0.45 Comm | 0.093766 | 0.093766 | 0.093766 | 0.0 | 0.53 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.00 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.01 Other | | 0.256 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134498 ave 134498 max 134498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134498 Ave neighs/atom = 1159.47 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 : 570917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570917 -19.636579 -19.636579 5.4415866 -2.0031825 1.5303751 16.797567 -19.636579 0 571000 -19.636746 -19.636746 -0.013985003 -0.82485243 0.19804129 0.58485613 -19.636746 0 571100 -19.63675 -19.63675 0.11344281 0.14956023 0.15988935 0.030878866 -19.63675 0 571200 -19.636751 -19.636751 0.043086169 -0.13399291 0.017215141 0.24603628 -19.636751 0 571300 -19.636752 -19.636752 0.12584769 0.29201936 -0.17034425 0.25586796 -19.636752 0 571400 -19.636752 -19.636752 0.012780817 -0.010845192 0.031105418 0.018082226 -19.636752 0 571500 -19.636752 -19.636752 0.0030133361 0.0082882555 0.0032422508 -0.0024904981 -19.636752 0 571600 -19.636752 -19.636752 0.00032490434 -8.2589155e-05 0.0001416305 0.00091567166 -19.636752 0 571700 -19.636752 -19.636752 -5.016121e-05 -3.7021902e-05 -3.8836473e-05 -7.4625253e-05 -19.636752 0 571798 -19.636752 -19.636752 2.7325478e-07 6.5552684e-07 4.7591413e-07 -3.1167663e-07 -19.636752 0 Loop time of 18.1859 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6365788671 -19.6367522862 -19.6367522862 Force two-norm initial, final = 0.0725976 3.88033e-09 Force max component initial, final = 0.0706522 2.75779e-09 Final line search alpha, max atom move = 1 2.75779e-09 Iterations, force evaluations = 881 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.776 | 17.776 | 17.776 | 0.0 | 97.75 Neigh | 0.048984 | 0.048984 | 0.048984 | 0.0 | 0.27 Comm | 0.0945 | 0.0945 | 0.0945 | 0.0 | 0.52 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.0012012 | 0.0012012 | 0.0012012 | 0.0 | 0.01 Other | | 0.2646 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134393 ave 134393 max 134393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134393 Ave neighs/atom = 1158.56 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 : 571798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571798 -19.634065 -19.634065 3.393322 -1.2730391 0.94534228 10.507663 -19.634065 0 571800 -19.634069 -19.634069 -0.13190871 0.44711118 0.36119825 -1.2040356 -19.634069 0 571900 -19.634137 -19.634137 0.019021682 0.56290449 -0.37884977 -0.12698968 -19.634137 0 572000 -19.634138 -19.634138 0.047716124 -0.065297959 0.057302586 0.15114375 -19.634138 0 572100 -19.634138 -19.634138 -0.00024668662 0.00080463059 0.0013980739 -0.0029427643 -19.634138 0 572200 -19.634138 -19.634138 0.0032728566 0.0051453701 0.0010959045 0.0035772952 -19.634138 0 572300 -19.634138 -19.634138 9.3616089e-05 4.048406e-05 0.0001092433 0.0001311209 -19.634138 0 572400 -19.634138 -19.634138 4.6107902e-05 -4.5364569e-06 8.9644569e-05 5.3215594e-05 -19.634138 0 572500 -19.634138 -19.634138 -8.328602e-08 -1.8472323e-07 -1.5336551e-07 8.8230678e-08 -19.634138 0 572598 -19.634138 -19.634138 1.0853078e-06 7.6411029e-07 6.62917e-07 1.8288962e-06 -19.634138 0 Loop time of 16.4601 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6340653905 -19.6341384035 -19.6341384035 Force two-norm initial, final = 0.0454654 8.79936e-09 Force max component initial, final = 0.0442045 7.69394e-09 Final line search alpha, max atom move = 1 7.69394e-09 Iterations, force evaluations = 800 1597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.096 | 16.096 | 16.096 | 0.0 | 97.79 Neigh | 0.037598 | 0.037598 | 0.037598 | 0.0 | 0.23 Comm | 0.085783 | 0.085783 | 0.085783 | 0.0 | 0.52 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.01 Other | | 0.2391 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134321 ave 134321 max 134321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134321 Ave neighs/atom = 1157.94 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 : 572598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572598 -19.633045 -19.633045 1.4109947 -0.47365204 0.38528153 4.3213547 -19.633045 0 572600 -19.633046 -19.633046 0.044847005 0.40665639 0.31075909 -0.58287447 -19.633046 0 572700 -19.633063 -19.633063 -0.23636801 -0.31323421 -0.27519258 -0.12067725 -19.633063 0 572800 -19.633063 -19.633063 -0.091928523 -0.13014891 0.052401337 -0.198038 -19.633063 0 572900 -19.633063 -19.633063 -0.036082332 -0.032130208 -0.033271044 -0.042845745 -19.633063 0 573000 -19.633063 -19.633063 -0.0010692815 -0.001708294 -0.0080064126 0.0065068619 -19.633063 0 573100 -19.633063 -19.633063 4.0193399e-05 -0.00028274579 0.00025746048 0.00014586551 -19.633063 0 573200 -19.633063 -19.633063 7.5291392e-05 0.00013843755 7.7004742e-05 1.0431889e-05 -19.633063 0 573300 -19.633063 -19.633063 -3.654852e-06 -3.3612337e-06 -3.2172557e-06 -4.3860665e-06 -19.633063 0 573304 -19.633063 -19.633063 1.2333732e-09 1.1134586e-07 -1.2990515e-08 -9.4655225e-08 -19.633063 0 Loop time of 14.3781 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.63304505 -19.6330634126 -19.6330634126 Force two-norm initial, final = 0.0188176 2.29195e-08 Force max component initial, final = 0.0181816 5.32635e-09 Final line search alpha, max atom move = 0.5 2.66317e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.078 | 14.078 | 14.078 | 0.0 | 97.91 Neigh | 0.017316 | 0.017316 | 0.017316 | 0.0 | 0.12 Comm | 0.073978 | 0.073978 | 0.073978 | 0.0 | 0.51 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.01 Other | | 0.2077 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134345 ave 134345 max 134345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134345 Ave neighs/atom = 1158.15 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 : 573304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573304 -19.633512 -19.633512 -0.54760762 0.24052908 -0.14284968 -1.7405023 -19.633512 0 573400 -19.63352 -19.63352 -0.016108754 -0.021523075 0.11390928 -0.14071247 -19.63352 0 573500 -19.63352 -19.63352 0.081653344 0.082428518 0.17285434 -0.010322821 -19.63352 0 573600 -19.633521 -19.633521 -0.0020460002 0.013875424 0.041889892 -0.061903317 -19.633521 0 573700 -19.633521 -19.633521 0.0018549013 0.016785848 0.0090664392 -0.020287583 -19.633521 0 573800 -19.633521 -19.633521 9.8319888e-05 0.00098446615 0.0012350841 -0.0019245906 -19.633521 0 573900 -19.633521 -19.633521 -1.4253503e-05 -0.00097482152 -0.00078344429 0.0017155053 -19.633521 0 574000 -19.633521 -19.633521 -3.3560037e-06 6.1835881e-05 3.5271385e-05 -0.00010717528 -19.633521 0 574088 -19.633521 -19.633521 1.9237092e-07 -9.6678306e-07 3.0221202e-06 -1.4782244e-06 -19.633521 0 Loop time of 16.1445 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6335118697 -19.6335209386 -19.6335209386 Force two-norm initial, final = 0.00793946 1.48015e-08 Force max component initial, final = 0.00732333 1.27156e-08 Final line search alpha, max atom move = 1 1.27156e-08 Iterations, force evaluations = 784 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.812 | 15.812 | 15.812 | 0.0 | 97.94 Neigh | 0.014872 | 0.014872 | 0.014872 | 0.0 | 0.09 Comm | 0.082343 | 0.082343 | 0.082343 | 0.0 | 0.51 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.01 Other | | 0.2339 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134433 ave 134433 max 134433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134433 Ave neighs/atom = 1158.91 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 : 574088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574088 -19.63547 -19.63547 -2.4371256 0.95974171 -0.66052318 -7.6105952 -19.63547 0 574100 -19.635506 -19.635506 0.077474066 -0.015585098 -0.23316676 0.48117406 -19.635506 0 574200 -19.635514 -19.635514 0.079815803 0.24605122 -0.11142393 0.10482012 -19.635514 0 574300 -19.635514 -19.635514 0.0034223252 0.045716554 -0.0097556427 -0.025693936 -19.635514 0 574400 -19.635514 -19.635514 -0.028228523 -0.036210532 0.036368188 -0.084843226 -19.635514 0 574500 -19.635514 -19.635514 3.8039323e-05 -0.00073852402 -3.9266644e-05 0.00089190863 -19.635514 0 574600 -19.635514 -19.635514 -3.6794193e-06 -6.7596552e-06 -4.7789523e-06 5.0034959e-07 -19.635514 0 574634 -19.635514 -19.635514 -1.4514687e-06 -6.0089124e-07 -2.177699e-06 -1.5758158e-06 -19.635514 0 Loop time of 11.168 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6354704041 -19.6355142979 -19.6355142979 Force two-norm initial, final = 0.0329819 1.48976e-08 Force max component initial, final = 0.0320216 9.16194e-09 Final line search alpha, max atom move = 0.5 4.58097e-09 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.922 | 10.922 | 10.922 | 0.0 | 97.80 Neigh | 0.025523 | 0.025523 | 0.025523 | 0.0 | 0.23 Comm | 0.057939 | 0.057939 | 0.057939 | 0.0 | 0.52 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.01 Other | | 0.1614 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134396 ave 134396 max 134396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134396 Ave neighs/atom = 1158.59 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 : 574634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574634 -19.638931 -19.638931 -4.3307167 1.5966021 -1.195852 -13.3929 -19.638931 0 574700 -19.63905 -19.63905 0.097459075 0.1466427 0.098219298 0.047515229 -19.63905 0 574800 -19.639053 -19.639053 0.036530406 0.012048488 0.037887632 0.059655098 -19.639053 0 574900 -19.639053 -19.639053 0.13781884 0.097749915 0.23198371 0.083722885 -19.639053 0 575000 -19.639053 -19.639053 -0.015611891 -0.0066023494 0.063532906 -0.10376623 -19.639053 0 575100 -19.639053 -19.639053 -0.0049828334 0.005280948 -0.010956289 -0.0092731596 -19.639053 0 575200 -19.639053 -19.639053 -0.0046098266 -0.017523042 0.00027011398 0.0034234488 -19.639053 0 575300 -19.639053 -19.639053 -0.0079393499 -0.011553341 -0.00066478851 -0.01159992 -19.639053 0 575400 -19.639053 -19.639053 0.00021796172 0.00011297656 0.00022267317 0.00031823543 -19.639053 0 575431 -19.639053 -19.639053 2.5362377e-05 -1.1605562e-06 6.839651e-05 8.8511773e-06 -19.639053 0 Loop time of 16.4255 on 1 procs for 797 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 = -19.6389314071 -19.6390531178 -19.6390531178 Force two-norm initial, final = 0.0578802 5.48487e-07 Force max component initial, final = 0.0563457 2.87711e-07 Final line search alpha, max atom move = 0.5 1.43856e-07 Iterations, force evaluations = 797 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.032 | 16.032 | 16.032 | 0.0 | 97.60 Neigh | 0.068429 | 0.068429 | 0.068429 | 0.0 | 0.42 Comm | 0.086806 | 0.086806 | 0.086806 | 0.0 | 0.53 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.01 Other | | 0.2374 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134412 ave 134412 max 134412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134412 Ave neighs/atom = 1158.72 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 : 575431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575431 -19.643906 -19.643906 -6.1087688 2.19801 -1.6836154 -18.840701 -19.643906 0 575500 -19.644128 -19.644128 0.71195886 0.56552843 1.3179599 0.25238824 -19.644128 0 575600 -19.644144 -19.644144 0.022304013 0.051934638 -0.12402815 0.13900555 -19.644144 0 575700 -19.644145 -19.644145 -0.066899897 -0.12881572 -0.0047189709 -0.067165002 -19.644145 0 575800 -19.644145 -19.644145 0.031430293 0.11239973 -0.13148348 0.11337463 -19.644145 0 575900 -19.644145 -19.644145 0.0044589628 -0.0013531636 0.043627095 -0.028897043 -19.644145 0 576000 -19.644145 -19.644145 -0.0012810986 -7.890389e-06 -0.0011978136 -0.0026375917 -19.644145 0 576100 -19.644145 -19.644145 -0.00013966383 -0.00011348679 -0.00018447726 -0.00012102743 -19.644145 0 576200 -19.644145 -19.644145 2.2388914e-06 -1.3944721e-07 -8.9464514e-08 6.945586e-06 -19.644145 0 576233 -19.644145 -19.644145 9.5221675e-07 1.0548516e-06 1.0952928e-06 7.065059e-07 -19.644145 0 Loop time of 16.5654 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6439057895 -19.6441448215 -19.6441448215 Force two-norm initial, final = 0.0813652 8.76913e-09 Force max component initial, final = 0.0792526 4.60636e-09 Final line search alpha, max atom move = 1 4.60636e-09 Iterations, force evaluations = 802 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.113 | 16.113 | 16.113 | 0.0 | 97.27 Neigh | 0.12249 | 0.12249 | 0.12249 | 0.0 | 0.74 Comm | 0.09009 | 0.09009 | 0.09009 | 0.0 | 0.54 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.01 Other | | 0.2388 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134418 ave 134418 max 134418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134418 Ave neighs/atom = 1158.78 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 : 576233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576233 -19.650387 -19.650387 -7.799628 2.7458048 -2.1955959 -23.949093 -19.650387 0 576300 -19.650767 -19.650767 0.55892233 0.00071775868 1.0698227 0.60622656 -19.650767 0 576400 -19.650775 -19.650775 0.15472709 -0.033543206 0.18872984 0.30899463 -19.650775 0 576500 -19.650776 -19.650776 0.0083942335 -0.051638648 -0.0022071817 0.07902853 -19.650776 0 576600 -19.650776 -19.650776 -0.043918751 0.0073595284 -0.074027745 -0.065088036 -19.650776 0 576700 -19.650776 -19.650776 -0.030631501 -0.057408463 -0.013732092 -0.020753949 -19.650776 0 576800 -19.650777 -19.650777 -0.026998442 0.025775966 -0.083878651 -0.022892642 -19.650777 0 576900 -19.650777 -19.650777 -0.0077646333 -0.017563933 -0.0060443375 0.00031437085 -19.650777 0 577000 -19.650777 -19.650777 0.0018071331 0.009398839 -0.0044611338 0.00048369398 -19.650777 0 577100 -19.650777 -19.650777 -6.2770737e-05 -2.2695229e-05 4.4285573e-05 -0.00020990256 -19.650777 0 577200 -19.650777 -19.650777 -5.786056e-06 -5.1723055e-06 -6.4902711e-06 -5.6955913e-06 -19.650777 0 577290 -19.650777 -19.650777 -3.4364838e-09 -4.1441636e-09 -1.4511212e-08 8.3459237e-09 -19.650777 0 Loop time of 21.7495 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6503866947 -19.6507765769 -19.6507765769 Force two-norm initial, final = 0.103402 2.42557e-09 Force max component initial, final = 0.100718 5.61827e-10 Final line search alpha, max atom move = 0.5 2.80913e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.201 | 21.201 | 21.201 | 0.0 | 97.48 Neigh | 0.11674 | 0.11674 | 0.11674 | 0.0 | 0.54 Comm | 0.11629 | 0.11629 | 0.11629 | 0.0 | 0.53 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.0014253 | 0.0014253 | 0.0014253 | 0.0 | 0.01 Other | | 0.3135 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134472 ave 134472 max 134472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134472 Ave neighs/atom = 1159.24 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 : 577290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577290 -19.658317 -19.658317 -9.3779509 3.1232925 -2.6985761 -28.558569 -19.658317 0 577300 -19.65877 -19.65877 -3.2723896 -5.7716063 -2.4386048 -1.6069576 -19.65877 0 577400 -19.658875 -19.658875 0.20181105 0.21084142 0.4454509 -0.050859161 -19.658875 0 577500 -19.658878 -19.658878 -0.0077081872 -0.00024220351 -0.00458685 -0.018295508 -19.658878 0 577600 -19.658879 -19.658879 -0.0082201818 -0.014587265 -0.0012317469 -0.0088415332 -19.658879 0 577700 -19.658879 -19.658879 -0.00019493694 0.0013822031 0.029764235 -0.031731249 -19.658879 0 577765 -19.658879 -19.658879 0.0032570102 0.00084138872 0.0041447628 0.004784879 -19.658879 0 Loop time of 9.78448 on 1 procs for 475 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6583166115 -19.658878723 -19.658878723 Force two-norm initial, final = 0.123243 2.72686e-05 Force max component initial, final = 0.120069 2.01175e-05 Final line search alpha, max atom move = 1 2.01175e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5072 | 9.5072 | 9.5072 | 0.0 | 97.17 Neigh | 0.080852 | 0.080852 | 0.080852 | 0.0 | 0.83 Comm | 0.054126 | 0.054126 | 0.054126 | 0.0 | 0.55 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.00 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.01 Other | | 0.1415 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134568 ave 134568 max 134568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134568 Ave neighs/atom = 1160.07 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 : 577765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577765 -19.667539 -19.667539 -10.638727 3.4005041 -3.090066 -32.226619 -19.667539 0 577800 -19.66822 -19.66822 -0.5353627 -1.1447158 -0.77871123 0.31733891 -19.66822 0 577900 -19.668262 -19.668262 -0.29834503 -0.58267286 -0.25680108 -0.055561144 -19.668262 0 578000 -19.668266 -19.668266 0.0076547453 0.15580012 -0.38370562 0.25086974 -19.668266 0 578100 -19.668267 -19.668267 -0.084144283 0.011829589 -0.13468799 -0.12957445 -19.668267 0 578200 -19.668268 -19.668268 -0.014335667 -0.033256787 0.028613342 -0.038363555 -19.668268 0 578300 -19.668268 -19.668268 -0.015239543 -0.03375399 0.021506098 -0.033470738 -19.668268 0 578400 -19.668268 -19.668268 -0.06622208 -0.11491566 0.035837656 -0.11958824 -19.668268 0 578500 -19.668268 -19.668268 -0.0016424505 0.00021944142 -0.0067886821 0.0016418893 -19.668268 0 578600 -19.668268 -19.668268 -0.00081021337 -0.0019659425 -0.0010322445 0.00056754687 -19.668268 0 578700 -19.668268 -19.668268 -0.0020086492 0.00045230013 -0.0020456218 -0.004432626 -19.668268 0 578800 -19.668268 -19.668268 -0.00022215603 0.00043742494 -0.00055009477 -0.00055379827 -19.668268 0 578900 -19.668268 -19.668268 -4.3246762e-05 -8.1124498e-05 -0.0003698854 0.00032126961 -19.668268 0 578991 -19.668268 -19.668268 -7.8452593e-06 -1.3177923e-05 -5.7610244e-06 -4.5968304e-06 -19.668268 0 Loop time of 24.845 on 1 procs for 1226 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6675385969 -19.6682680579 -19.6682680579 Force two-norm initial, final = 0.139022 6.38153e-08 Force max component initial, final = 0.135444 5.53589e-08 Final line search alpha, max atom move = 1 5.53589e-08 Iterations, force evaluations = 1226 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.202 | 24.202 | 24.202 | 0.0 | 97.41 Neigh | 0.14765 | 0.14765 | 0.14765 | 0.0 | 0.59 Comm | 0.13393 | 0.13393 | 0.13393 | 0.0 | 0.54 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.0016253 | 0.0016253 | 0.0016253 | 0.0 | 0.01 Other | | 0.359 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134540 ave 134540 max 134540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134540 Ave neighs/atom = 1159.83 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 : 578991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578991 -19.677702 -19.677702 -11.480555 3.5113688 -3.4444762 -34.508558 -19.677702 0 579000 -19.67827 -19.67827 -2.843526 -1.2590805 -1.3004258 -5.9710717 -19.67827 0 579100 -19.678546 -19.678546 -0.10208036 0.18954346 -0.21339569 -0.28238886 -19.678546 0 579200 -19.678551 -19.678551 -0.014680683 0.13675993 -0.15350903 -0.027292946 -19.678551 0 579300 -19.678551 -19.678551 0.020507803 -0.037828557 0.080915469 0.018436498 -19.678551 0 579400 -19.678551 -19.678551 -0.0099919623 0.033559425 -0.020659347 -0.042875965 -19.678551 0 579500 -19.678551 -19.678551 -0.0014552619 -0.00086104209 -0.0012886243 -0.0022161195 -19.678551 0 579600 -19.678551 -19.678551 0.00046431469 0.0011375105 0.00023176249 2.3671082e-05 -19.678551 0 579700 -19.678551 -19.678551 -0.00031474062 0.00070055184 0.0027935844 -0.0044383582 -19.678551 0 579800 -19.678551 -19.678551 0.00064727111 0.00050819239 0.00047432721 0.00095929373 -19.678551 0 579900 -19.678551 -19.678551 -2.5402968e-05 -3.2868731e-05 -3.4497078e-05 -8.8430954e-06 -19.678551 0 580000 -19.678551 -19.678551 3.9893674e-07 1.3223974e-06 1.3083382e-06 -1.4339253e-06 -19.678551 0 580049 -19.678551 -19.678551 1.0305041e-08 -1.4123587e-07 -1.4104002e-07 3.1319101e-07 -19.678551 0 Loop time of 21.8805 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6777015609 -19.6785511937 -19.6785511937 Force two-norm initial, final = 0.148846 1.574e-09 Force max component initial, final = 0.144979 1.31585e-09 Final line search alpha, max atom move = 1 1.31585e-09 Iterations, force evaluations = 1058 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.259 | 21.259 | 21.259 | 0.0 | 97.16 Neigh | 0.1844 | 0.1844 | 0.1844 | 0.0 | 0.84 Comm | 0.12005 | 0.12005 | 0.12005 | 0.0 | 0.55 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.00 Modify | 0.001467 | 0.001467 | 0.001467 | 0.0 | 0.01 Other | | 0.3153 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134557 ave 134557 max 134557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134557 Ave neighs/atom = 1159.97 Neighbor list builds = 78 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 580049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580049 -19.688144 -19.688144 -11.519769 3.4673727 -3.6141974 -34.412483 -19.688144 0 580100 -19.688953 -19.688953 0.19620623 0.58771693 0.6343535 -0.63345173 -19.688953 0 580200 -19.688999 -19.688999 0.13118931 0.23502174 0.10810109 0.050445097 -19.688999 0 580300 -19.689003 -19.689003 -0.003500862 -0.00069118535 -0.0029457399 -0.0068656606 -19.689003 0 580400 -19.689004 -19.689004 0.00057672835 -0.00026851678 0.0013686698 0.00063003202 -19.689004 0 580500 -19.689004 -19.689004 0.00095520073 -0.003767141 0.0038805289 0.0027522143 -19.689004 0 580600 -19.689004 -19.689004 0.0035915762 0.0013198876 0.0088654759 0.00058936507 -19.689004 0 580700 -19.689004 -19.689004 -0.0044908429 -0.002821994 -0.0062776859 -0.0043728489 -19.689004 0 580800 -19.689004 -19.689004 -1.7203797e-05 1.5620975e-05 -3.2686581e-05 -3.4545786e-05 -19.689004 0 580900 -19.689004 -19.689004 -2.1356765e-05 -1.7406825e-05 -1.6676773e-05 -2.9986699e-05 -19.689004 0 581000 -19.689004 -19.689004 2.2395638e-08 8.3875422e-07 -1.2374691e-07 -6.478204e-07 -19.689004 0 581018 -19.689004 -19.689004 1.1895856e-08 3.3622858e-08 -2.8540612e-08 3.0605322e-08 -19.689004 0 Loop time of 19.8956 on 1 procs for 969 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6881441466 -19.6890035704 -19.6890035704 Force two-norm initial, final = 0.148489 2.64976e-10 Force max component initial, final = 0.144516 1.41125e-10 Final line search alpha, max atom move = 1 1.41125e-10 Iterations, force evaluations = 969 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.344 | 19.344 | 19.344 | 0.0 | 97.23 Neigh | 0.15683 | 0.15683 | 0.15683 | 0.0 | 0.79 Comm | 0.1083 | 0.1083 | 0.1083 | 0.0 | 0.54 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0012748 | 0.0012748 | 0.0012748 | 0.0 | 0.01 Other | | 0.2853 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134678 ave 134678 max 134678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134678 Ave neighs/atom = 1161.02 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 : 581018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581018 -19.69776 -19.69776 -10.394245 3.1338227 -3.4586022 -30.857957 -19.69776 0 581100 -19.698451 -19.698451 -0.54798346 -1.3137429 -0.82578805 0.49558059 -19.698451 0 581200 -19.698458 -19.698458 -0.38417662 -0.48515939 -0.29892118 -0.36844931 -19.698458 0 581300 -19.698463 -19.698463 0.22950684 0.18193365 -0.015377801 0.52196466 -19.698463 0 581400 -19.698464 -19.698464 0.017108406 -0.01850615 0.12857238 -0.058741008 -19.698464 0 581500 -19.698464 -19.698464 -0.0061338446 -0.01692566 -0.01457751 0.013101637 -19.698464 0 581600 -19.698464 -19.698464 3.0414653e-05 -0.00072462746 0.0012814253 -0.00046555391 -19.698464 0 581700 -19.698464 -19.698464 1.0318215e-05 4.9768431e-05 0.00012437806 -0.00014319184 -19.698464 0 581800 -19.698464 -19.698464 -3.6509808e-05 -1.7863552e-05 -5.9054179e-05 -3.2611693e-05 -19.698464 0 581900 -19.698464 -19.698464 9.1785288e-07 6.3789999e-07 1.678572e-06 4.3708669e-07 -19.698464 0 581907 -19.698464 -19.698464 2.1342369e-06 2.8226198e-06 1.2627005e-06 2.3173905e-06 -19.698464 0 Loop time of 18.1339 on 1 procs for 889 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6977599529 -19.6984637483 -19.6984637483 Force two-norm initial, final = 0.133275 1.6234e-08 Force max component initial, final = 0.129537 1.18431e-08 Final line search alpha, max atom move = 1 1.18431e-08 Iterations, force evaluations = 889 1777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.679 | 17.679 | 17.679 | 0.0 | 97.49 Neigh | 0.095446 | 0.095446 | 0.095446 | 0.0 | 0.53 Comm | 0.096603 | 0.096603 | 0.096603 | 0.0 | 0.53 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.01 Other | | 0.2609 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134829 ave 134829 max 134829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134829 Ave neighs/atom = 1162.32 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 : 581907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581907 -19.704994 -19.704994 -7.7037988 2.499481 -2.8772099 -22.733667 -19.704994 0 582000 -19.705392 -19.705392 -0.4330258 0.50785639 -0.862388 -0.94454581 -19.705392 0 582100 -19.705397 -19.705397 0.0080174504 0.092316951 0.11017453 -0.17843913 -19.705397 0 582200 -19.705397 -19.705397 -0.037163717 -0.054538505 -0.053635787 -0.0033168583 -19.705397 0 582300 -19.705397 -19.705397 -0.018027741 -0.015359492 -0.060289181 0.02156545 -19.705397 0 582400 -19.705397 -19.705397 -0.018148907 -0.024803387 -0.019133825 -0.010509509 -19.705397 0 582500 -19.705397 -19.705397 -0.0012019994 -0.00046124672 -0.0010859365 -0.0020588148 -19.705397 0 582600 -19.705397 -19.705397 -6.7036979e-05 -2.8383436e-05 0.0010564144 -0.0012291419 -19.705397 0 582700 -19.705397 -19.705397 0.00085019349 -0.00075597276 0.00065132228 0.002655231 -19.705397 0 582800 -19.705397 -19.705397 0.00027529685 0.0002293106 0.0016640207 -0.0010674407 -19.705397 0 582900 -19.705397 -19.705397 -6.51333e-05 -0.00010854018 -6.5637799e-05 -2.1221917e-05 -19.705397 0 582976 -19.705397 -19.705397 1.4892381e-09 -2.4324106e-07 -1.5215889e-07 3.9986766e-07 -19.705397 0 Loop time of 21.6795 on 1 procs for 1069 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 = -19.7049938565 -19.705397239 -19.705397239 Force two-norm initial, final = 0.0985204 4.72143e-09 Force max component initial, final = 0.0953996 1.6781e-09 Final line search alpha, max atom move = 0.5 8.39052e-10 Iterations, force evaluations = 1069 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.178 | 21.178 | 21.178 | 0.0 | 97.69 Neigh | 0.073758 | 0.073758 | 0.073758 | 0.0 | 0.34 Comm | 0.11384 | 0.11384 | 0.11384 | 0.0 | 0.53 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.0013547 | 0.0013547 | 0.0013547 | 0.0 | 0.01 Other | | 0.3119 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134880 ave 134880 max 134880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134880 Ave neighs/atom = 1162.76 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 : 582976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582976 -19.708174 -19.708174 -3.2338504 1.6582558 -1.7703419 -9.5894652 -19.708174 0 583000 -19.708275 -19.708275 -1.2397077 -2.1698448 -0.088403661 -1.4608747 -19.708275 0 583100 -19.708289 -19.708289 0.28587885 -0.59915493 0.57988138 0.87691011 -19.708289 0 583200 -19.708294 -19.708294 0.15084406 0.03923223 0.094500973 0.31879897 -19.708294 0 583300 -19.708295 -19.708295 0.12162554 0.08141525 -0.017528461 0.30098984 -19.708295 0 583400 -19.708296 -19.708296 -0.018932525 -0.005087698 -0.042777155 -0.0089327225 -19.708296 0 583500 -19.708297 -19.708297 -0.021146173 -0.04682338 -0.020666996 0.0040518583 -19.708297 0 583600 -19.708297 -19.708297 -0.040258546 0.0096450541 -0.073421653 -0.05699904 -19.708297 0 583700 -19.708297 -19.708297 0.00011360695 0.0032740716 0.00078907215 -0.0037223229 -19.708297 0 583800 -19.708297 -19.708297 0.0015390886 0.0035369142 0.0040877655 -0.0030074139 -19.708297 0 583900 -19.708297 -19.708297 0.00042369121 0.00063600867 0.00092075633 -0.00028569136 -19.708297 0 583989 -19.708297 -19.708297 0.0007893311 0.0006030552 0.00055588322 0.0012090549 -19.708297 0 Loop time of 20.7118 on 1 procs for 1013 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7081740017 -19.7082966598 -19.7082966598 Force two-norm initial, final = 0.0427876 6.15316e-06 Force max component initial, final = 0.0402313 5.07257e-06 Final line search alpha, max atom move = 1 5.07257e-06 Iterations, force evaluations = 1013 2025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.27 | 20.27 | 20.27 | 0.0 | 97.87 Neigh | 0.034595 | 0.034595 | 0.034595 | 0.0 | 0.17 Comm | 0.10637 | 0.10637 | 0.10637 | 0.0 | 0.51 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.0013909 | 0.0013909 | 0.0013909 | 0.0 | 0.01 Other | | 0.2987 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134815 ave 134815 max 134815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134815 Ave neighs/atom = 1162.2 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 : 583989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583989 -19.706272 -19.706272 2.3577011 0.56466566 -0.29046049 6.7988982 -19.706272 0 584000 -19.706345 -19.706345 -1.1620039 -1.3441497 0.88863328 -3.0304951 -19.706345 0 584100 -19.706365 -19.706365 -0.093359157 -0.054061245 -0.12893302 -0.097083203 -19.706365 0 584200 -19.706367 -19.706367 -0.007269496 -0.040152297 0.017155919 0.0011878898 -19.706367 0 584300 -19.706367 -19.706367 -0.012167224 0.007584181 -0.040901401 -0.0031844538 -19.706367 0 584400 -19.706367 -19.706367 -0.00038946377 -0.00043972912 -9.5449597e-05 -0.00063321261 -19.706367 0 584453 -19.706367 -19.706367 -5.8596461e-05 0.00058363225 -0.00028489915 -0.00047452248 -19.706367 0 Loop time of 9.45988 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7062716396 -19.7063667194 -19.7063667194 Force two-norm initial, final = 0.0302444 3.63273e-06 Force max component initial, final = 0.028521 2.4485e-06 Final line search alpha, max atom move = 1 2.4485e-06 Iterations, force evaluations = 464 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2391 | 9.2391 | 9.2391 | 0.0 | 97.67 Neigh | 0.033219 | 0.033219 | 0.033219 | 0.0 | 0.35 Comm | 0.049479 | 0.049479 | 0.049479 | 0.0 | 0.52 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.01 Other | | 0.1373 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134795 ave 134795 max 134795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134795 Ave neighs/atom = 1162.03 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 : 584453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584453 -19.699599 -19.699599 7.9258362 -0.59979729 1.2139888 23.163317 -19.699599 0 584500 -19.699963 -19.699963 0.11800845 0.35617339 -0.024261457 0.022113424 -19.699963 0 584600 -19.699983 -19.699983 0.13135244 0.1994635 0.22080968 -0.026215861 -19.699983 0 584700 -19.699983 -19.699983 -0.060115464 -0.042666888 -0.047728238 -0.089951267 -19.699983 0 584800 -19.699983 -19.699983 -0.0048202113 -0.022409963 -0.022528895 0.030478224 -19.699983 0 584900 -19.699983 -19.699983 0.016891004 6.0647068e-06 0.044920788 0.0057461585 -19.699983 0 585000 -19.699983 -19.699983 3.4294308e-05 7.9881812e-05 -9.8128237e-06 3.2813936e-05 -19.699983 0 585100 -19.699983 -19.699983 2.5676408e-05 4.2178478e-05 9.1253493e-06 2.5725397e-05 -19.699983 0 585159 -19.699983 -19.699983 2.9429264e-09 -2.7252684e-07 -9.3468692e-08 3.7482431e-07 -19.699983 0 Loop time of 14.3539 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6995994161 -19.6999834777 -19.6999834777 Force two-norm initial, final = 0.09934 2.08361e-08 Force max component initial, final = 0.0971753 4.81159e-09 Final line search alpha, max atom move = 0.5 2.40579e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.006 | 14.006 | 14.006 | 0.0 | 97.58 Neigh | 0.064043 | 0.064043 | 0.064043 | 0.0 | 0.45 Comm | 0.076204 | 0.076204 | 0.076204 | 0.0 | 0.53 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.01 Other | | 0.206 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134843 ave 134843 max 134843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134843 Ave neighs/atom = 1162.44 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 585159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585159 -19.689686 -19.689686 12.109104 -1.7743104 2.4009942 35.70063 -19.689686 0 585200 -19.690426 -19.690426 1.970071 2.4500223 0.19684722 3.2633434 -19.690426 0 585300 -19.690476 -19.690476 0.28584526 0.41978952 0.24234832 0.19539794 -19.690476 0 585400 -19.690477 -19.690477 0.0023440078 -0.16739764 -0.079262782 0.25369245 -19.690477 0 585500 -19.690477 -19.690477 -0.14861453 -0.045962873 -0.12476475 -0.27511595 -19.690477 0 585600 -19.690478 -19.690478 0.061045388 0.042350798 0.064083855 0.076701511 -19.690478 0 585700 -19.690478 -19.690478 -0.037729609 -0.043309258 0.026889807 -0.096769376 -19.690478 0 585800 -19.690478 -19.690478 0.0096904953 0.0021218385 -0.00049207283 0.02744172 -19.690478 0 585900 -19.690478 -19.690478 -0.0022138193 0.0018447958 -0.0071167981 -0.0013694556 -19.690478 0 586000 -19.690478 -19.690478 -2.9434896e-05 0.00015076863 -0.00043158479 0.00019251148 -19.690478 0 586100 -19.690478 -19.690478 0.00010031846 -8.3959207e-05 0.0002517295 0.00013318508 -19.690478 0 586198 -19.690478 -19.690478 -0.00011812272 -3.7965204e-05 -0.0001851825 -0.00013122045 -19.690478 0 Loop time of 21.3886 on 1 procs for 1039 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6896863178 -19.6904778359 -19.6904778359 Force two-norm initial, final = 0.153062 9.68922e-07 Force max component initial, final = 0.149806 7.77283e-07 Final line search alpha, max atom move = 1 7.77283e-07 Iterations, force evaluations = 1039 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.838 | 20.838 | 20.838 | 0.0 | 97.42 Neigh | 0.12647 | 0.12647 | 0.12647 | 0.0 | 0.59 Comm | 0.11452 | 0.11452 | 0.11452 | 0.0 | 0.54 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.0013659 | 0.0013659 | 0.0013659 | 0.0 | 0.01 Other | | 0.3082 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134804 ave 134804 max 134804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134804 Ave neighs/atom = 1162.1 Neighbor list builds = 53 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586198 -19.67838 -19.67838 14.321115 -2.751227 3.0407773 42.673794 -19.67838 0 586200 -19.67844 -19.67844 -0.63089386 1.4945972 1.4518084 -4.8390872 -19.67844 0 586300 -19.679447 -19.679447 0.60488878 1.3412733 -0.12329433 0.5966874 -19.679447 0 586400 -19.679453 -19.679453 -0.014679413 -0.012133763 0.022384321 -0.054288797 -19.679453 0 586500 -19.679453 -19.679453 -0.029624614 -0.06527114 0.0058776538 -0.029480355 -19.679453 0 586600 -19.679453 -19.679453 0.00043159463 0.0022242574 0.00032264077 -0.0012521143 -19.679453 0 586700 -19.679453 -19.679453 -6.9341673e-05 -0.0001230009 -6.0673603e-05 -2.4350512e-05 -19.679453 0 586800 -19.679453 -19.679453 0.00012599911 -1.9318478e-05 0.00014877319 0.00024854262 -19.679453 0 586900 -19.679453 -19.679453 -3.4793424e-06 -8.1955449e-06 -3.4898854e-06 1.2474031e-06 -19.679453 0 586904 -19.679453 -19.679453 -2.1032768e-08 -2.3131496e-08 -1.5823346e-08 -2.4143464e-08 -19.679453 0 Loop time of 14.5712 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6783804765 -19.6794531277 -19.6794531277 Force two-norm initial, final = 0.18309 7.13747e-09 Force max component initial, final = 0.179129 1.62385e-09 Final line search alpha, max atom move = 0.5 8.11927e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.203 | 14.203 | 14.203 | 0.0 | 97.47 Neigh | 0.079764 | 0.079764 | 0.079764 | 0.0 | 0.55 Comm | 0.077469 | 0.077469 | 0.077469 | 0.0 | 0.53 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.01 Other | | 0.2098 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134676 ave 134676 max 134676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134676 Ave neighs/atom = 1161 Neighbor list builds = 33 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586904 -19.667106 -19.667106 14.795067 -3.3392879 3.224189 44.500301 -19.667106 0 587000 -19.668233 -19.668233 0.19120541 0.24044102 0.20886554 0.12430967 -19.668233 0 587100 -19.668241 -19.668241 -0.05702686 -0.071574785 -0.022005352 -0.077500443 -19.668241 0 587200 -19.668242 -19.668242 -0.033241663 -0.061377395 -0.014801876 -0.023545719 -19.668242 0 587300 -19.668242 -19.668242 0.0024486759 -0.0020844728 0.0011903624 0.0082401382 -19.668242 0 587400 -19.668242 -19.668242 0.0011208199 0.0015839051 0.00035368464 0.0014248701 -19.668242 0 587500 -19.668242 -19.668242 0.001667396 -9.6108244e-05 0.0015809629 0.0035173333 -19.668242 0 587600 -19.668242 -19.668242 1.3085752e-05 -7.1749319e-05 7.25397e-05 3.8466875e-05 -19.668242 0 587700 -19.668242 -19.668242 -5.5086846e-05 -0.00010505394 -2.5940431e-05 -3.4266165e-05 -19.668242 0 587800 -19.668242 -19.668242 -8.500445e-06 5.5878636e-06 -1.7695647e-05 -1.3393552e-05 -19.668242 0 587900 -19.668242 -19.668242 -3.6704397e-07 -8.0618011e-07 -1.6072213e-07 -1.3422968e-07 -19.668242 0 587961 -19.668242 -19.668242 1.4891559e-09 -4.5817763e-11 1.9876897e-09 2.5255957e-09 -19.668242 0 Loop time of 21.8456 on 1 procs for 1057 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 = -19.6671060531 -19.6682416364 -19.6682416364 Force two-norm initial, final = 0.191066 9.04365e-10 Force max component initial, final = 0.186874 1.99421e-10 Final line search alpha, max atom move = 0.5 9.97104e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.278 | 21.278 | 21.278 | 0.0 | 97.40 Neigh | 0.13075 | 0.13075 | 0.13075 | 0.0 | 0.60 Comm | 0.11719 | 0.11719 | 0.11719 | 0.0 | 0.54 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0014281 | 0.0014281 | 0.0014281 | 0.0 | 0.01 Other | | 0.3183 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134624 ave 134624 max 134624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134624 Ave neighs/atom = 1160.55 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 : 587961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587961 -19.662467 -19.662467 7.047144 1.5153827 -1.5359672 21.162017 -19.662467 0 588000 -19.662719 -19.662719 0.34875581 1.7414969 -1.9239668 1.2287373 -19.662719 0 588100 -19.662736 -19.662736 -0.069482816 0.087734731 0.0013941333 -0.29757731 -19.662736 0 588200 -19.662736 -19.662736 -0.0005448856 0.016845267 -0.010355265 -0.0081246594 -19.662736 0 588300 -19.662736 -19.662736 0.016976291 0.029849023 -0.019100002 0.040179851 -19.662736 0 588400 -19.662736 -19.662736 -0.0012008546 -0.0013305077 -0.0014031254 -0.00086893076 -19.662736 0 588466 -19.662736 -19.662736 -0.00068063688 0.00075225223 -0.001280224 -0.0015139389 -19.662736 0 Loop time of 10.4581 on 1 procs for 505 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6624669194 -19.6627363723 -19.6627363723 Force two-norm initial, final = 0.090848 8.98675e-06 Force max component initial, final = 0.0889067 6.3603e-06 Final line search alpha, max atom move = 1 6.3603e-06 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.2 | 10.2 | 10.2 | 0.0 | 97.53 Neigh | 0.050657 | 0.050657 | 0.050657 | 0.0 | 0.48 Comm | 0.055431 | 0.055431 | 0.055431 | 0.0 | 0.53 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.01 Other | | 0.1515 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134580 ave 134580 max 134580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134580 Ave neighs/atom = 1160.17 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 : 588466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588466 -19.651023 -19.651023 14.23977 -3.2608072 2.4718474 43.50827 -19.651023 0 588500 -19.651994 -19.651994 -0.63272578 -0.15213462 -1.1718841 -0.57415865 -19.651994 0 588600 -19.65209 -19.65209 -0.018078512 0.065678211 0.02322935 -0.1431431 -19.65209 0 588700 -19.652091 -19.652091 -0.06522275 -0.1096268 -0.048314605 -0.037726841 -19.652091 0 588800 -19.652091 -19.652091 0.02934177 -0.0068833222 0.063129803 0.03177883 -19.652091 0 588900 -19.652091 -19.652091 0.0086160784 0.0062554936 0.010694954 0.0088977874 -19.652091 0 589000 -19.652091 -19.652091 -8.4910868e-05 -0.0011827638 2.1400203e-05 0.00090663098 -19.652091 0 589100 -19.652091 -19.652091 -0.0015072406 0.00027239934 -0.002032157 -0.0027619642 -19.652091 0 589184 -19.652091 -19.652091 -8.5438662e-07 2.7084692e-05 -6.0119742e-07 -2.9046654e-05 -19.652091 0 Loop time of 14.6333 on 1 procs for 718 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 = -19.6510227818 -19.6520914626 -19.6520914626 Force two-norm initial, final = 0.186661 8.03666e-07 Force max component initial, final = 0.18283 1.85941e-07 Final line search alpha, max atom move = 0.5 9.29706e-08 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.27 | 14.27 | 14.27 | 0.0 | 97.52 Neigh | 0.074818 | 0.074818 | 0.074818 | 0.0 | 0.51 Comm | 0.077718 | 0.077718 | 0.077718 | 0.0 | 0.53 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.01 Other | | 0.2098 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134461 ave 134461 max 134461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134461 Ave neighs/atom = 1159.15 Neighbor list builds = 32 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589184 -19.641923 -19.641923 12.521821 -3.2720343 2.2063878 38.631109 -19.641923 0 589200 -19.642635 -19.642635 4.0220184 0.025171203 7.1693502 4.8715336 -19.642635 0 589300 -19.642762 -19.642762 0.20279452 0.18097624 0.65171757 -0.22431027 -19.642762 0 589400 -19.642765 -19.642765 -0.040547031 -0.044614204 -0.078485446 0.0014585581 -19.642765 0 589500 -19.642765 -19.642765 -0.0088874924 -0.017023468 0.015222657 -0.024861667 -19.642765 0 589600 -19.642765 -19.642765 -0.011283902 -0.010606294 -0.012135879 -0.011109535 -19.642765 0 589700 -19.642765 -19.642765 -0.00022784696 7.3988484e-05 -0.00061619432 -0.00014133505 -19.642765 0 589800 -19.642765 -19.642765 -1.2412508e-05 -6.3064901e-06 1.3688488e-05 -4.4619523e-05 -19.642765 0 589808 -19.642765 -19.642765 3.1067248e-05 3.8286852e-05 1.0394937e-05 4.4519956e-05 -19.642765 0 Loop time of 12.7833 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.641922678 -19.642765435 -19.642765435 Force two-norm initial, final = 0.165879 2.56272e-07 Force max component initial, final = 0.162408 1.87161e-07 Final line search alpha, max atom move = 1 1.87161e-07 Iterations, force evaluations = 624 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.448 | 12.448 | 12.448 | 0.0 | 97.38 Neigh | 0.080398 | 0.080398 | 0.080398 | 0.0 | 0.63 Comm | 0.06901 | 0.06901 | 0.06901 | 0.0 | 0.54 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.01 Other | | 0.1844 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134423 ave 134423 max 134423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134423 Ave neighs/atom = 1158.82 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589808 -19.634323 -19.634323 10.514132 -3.0208588 1.861468 32.701787 -19.634323 0 589900 -19.634927 -19.634927 -0.05434582 0.22852906 0.28984666 -0.68141318 -19.634927 0 590000 -19.634933 -19.634933 0.00074955205 0.021848435 0.007883189 -0.027482968 -19.634933 0 590100 -19.634933 -19.634933 -0.012572975 -0.0078714376 0.00091459708 -0.030762085 -19.634933 0 590200 -19.634933 -19.634933 0.00028722394 0.0012605688 0.0012762717 -0.0016751687 -19.634933 0 590300 -19.634933 -19.634933 -0.0037254868 -0.0043179725 -0.0041409854 -0.0027175026 -19.634933 0 590328 -19.634933 -19.634933 0.0022609959 0.00049149531 0.00057316774 0.0057183248 -19.634933 0 Loop time of 10.6118 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6343231882 -19.6349326613 -19.6349326613 Force two-norm initial, final = 0.14053 2.43097e-05 Force max component initial, final = 0.137536 2.40497e-05 Final line search alpha, max atom move = 1 2.40497e-05 Iterations, force evaluations = 520 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.324 | 10.324 | 10.324 | 0.0 | 97.29 Neigh | 0.076999 | 0.076999 | 0.076999 | 0.0 | 0.73 Comm | 0.057384 | 0.057384 | 0.057384 | 0.0 | 0.54 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.00 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.01 Other | | 0.1527 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134390 ave 134390 max 134390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134390 Ave neighs/atom = 1158.53 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590328 -19.628245 -19.628245 8.399947 -2.6000382 1.489952 26.309927 -19.628245 0 590400 -19.62864 -19.62864 -0.46222261 0.21640849 -0.67561995 -0.92745638 -19.62864 0 590500 -19.628646 -19.628646 -0.0068137218 0.0038310567 -0.01148291 -0.012789312 -19.628646 0 590600 -19.628647 -19.628647 0.0007488011 -0.00097869558 0.0019662662 0.0012588327 -19.628647 0 590700 -19.628647 -19.628647 6.5680388e-06 -3.4268887e-05 -8.6098155e-06 6.2582819e-05 -19.628647 0 590756 -19.628647 -19.628647 7.8352099e-06 -6.9269487e-07 1.1808696e-05 1.2389629e-05 -19.628647 0 Loop time of 8.76514 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6282449991 -19.6286466132 -19.6286466132 Force two-norm initial, final = 0.113154 1.01413e-07 Force max component initial, final = 0.110692 5.21259e-08 Final line search alpha, max atom move = 1 5.21259e-08 Iterations, force evaluations = 428 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5292 | 8.5292 | 8.5292 | 0.0 | 97.31 Neigh | 0.060851 | 0.060851 | 0.060851 | 0.0 | 0.69 Comm | 0.047497 | 0.047497 | 0.047497 | 0.0 | 0.54 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.01 Other | | 0.1269 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134413 ave 134413 max 134413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134413 Ave neighs/atom = 1158.73 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 : 590756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590756 -19.623667 -19.623667 6.3308035 -2.0405639 1.1358117 19.897163 -19.623667 0 590800 -19.623892 -19.623892 -0.88488777 -0.071142929 -1.1550669 -1.4284534 -19.623892 0 590900 -19.623902 -19.623902 -0.039047757 -0.015982743 -0.068594682 -0.032565846 -19.623902 0 591000 -19.623902 -19.623902 -0.11973614 0.059248428 -0.26524703 -0.15320983 -19.623902 0 591100 -19.623902 -19.623902 0.0024646879 0.0003100903 -0.0098464719 0.016930445 -19.623902 0 591200 -19.623902 -19.623902 -0.0025295355 -0.0095086654 -0.013089954 0.015010013 -19.623902 0 591300 -19.623902 -19.623902 -0.00066535257 0.00016326951 -0.0017475165 -0.00041181073 -19.623902 0 591400 -19.623902 -19.623902 -1.617866e-05 -5.1868359e-05 6.6969133e-05 -6.3636754e-05 -19.623902 0 591500 -19.623902 -19.623902 3.2811404e-05 0.00011675254 4.4736153e-05 -6.3054486e-05 -19.623902 0 591600 -19.623902 -19.623902 3.3242565e-07 1.1155824e-06 8.4487531e-07 -9.6318076e-07 -19.623902 0 591700 -19.623902 -19.623902 1.9816121e-10 8.0785797e-10 8.2497012e-10 -1.0383444e-09 -19.623902 0 591720 -19.623902 -19.623902 8.6467658e-10 9.583896e-10 1.5136843e-09 1.2195587e-10 -19.623902 0 Loop time of 19.6203 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.623666904 -19.6239019075 -19.6239019075 Force two-norm initial, final = 0.0856267 1.05433e-11 Force max component initial, final = 0.0837363 6.37155e-12 Final line search alpha, max atom move = 1 6.37155e-12 Iterations, force evaluations = 964 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.186 | 19.186 | 19.186 | 0.0 | 97.79 Neigh | 0.046597 | 0.046597 | 0.046597 | 0.0 | 0.24 Comm | 0.10192 | 0.10192 | 0.10192 | 0.0 | 0.52 Output | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.00 Modify | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 0.01 Other | | 0.2844 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134422 ave 134422 max 134422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134422 Ave neighs/atom = 1158.81 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 : 591720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591720 -19.620558 -19.620558 4.264253 -1.430699 0.75016667 13.473291 -19.620558 0 591800 -19.620669 -19.620669 -0.0097774784 -0.49091942 0.0038409811 0.457746 -19.620669 0 591900 -19.620671 -19.620671 0.017528854 -0.0062234221 0.11795462 -0.059144639 -19.620671 0 592000 -19.620671 -19.620671 -0.082061689 -0.023371736 -0.091469149 -0.13134418 -19.620671 0 592100 -19.620671 -19.620671 -0.00061269642 0.00048127917 -0.0070656586 0.0047462901 -19.620671 0 592200 -19.620671 -19.620671 0.005365356 0.0099827167 -0.0017895831 0.0079029343 -19.620671 0 592300 -19.620671 -19.620671 0.00017228809 0.0085737729 -0.0051395171 -0.0029173915 -19.620671 0 592400 -19.620671 -19.620671 -0.0029753725 0.0010883213 -0.0048286489 -0.00518579 -19.620671 0 592500 -19.620671 -19.620671 -0.0019549968 -0.0020240942 -0.0010210332 -0.0028198631 -19.620671 0 592600 -19.620671 -19.620671 -0.00020479498 -0.00016042547 -0.00023417343 -0.00021978604 -19.620671 0 592700 -19.620671 -19.620671 -9.1243313e-07 -1.1610238e-06 -8.5649208e-07 -7.197835e-07 -19.620671 0 592777 -19.620671 -19.620671 -8.6976991e-10 -4.073298e-09 1.2680421e-09 1.9594616e-10 -19.620671 0 Loop time of 21.4116 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.620557943 -19.6206713195 -19.6206713195 Force two-norm initial, final = 0.0580366 7.43003e-10 Force max component initial, final = 0.0567144 1.53843e-10 Final line search alpha, max atom move = 0.5 7.69216e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.959 | 20.959 | 20.959 | 0.0 | 97.88 Neigh | 0.028509 | 0.028509 | 0.028509 | 0.0 | 0.13 Comm | 0.11055 | 0.11055 | 0.11055 | 0.0 | 0.52 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.0013947 | 0.0013947 | 0.0013947 | 0.0 | 0.01 Other | | 0.3121 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14248 ave 14248 max 14248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134289 ave 134289 max 134289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134289 Ave neighs/atom = 1157.66 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 : 592777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592777 -19.618889 -19.618889 2.2985687 -0.74393592 0.39627338 7.2433686 -19.618889 0 592800 -19.618923 -19.618923 -1.6382248 -1.1641057 -0.86538662 -2.885182 -19.618923 0 592900 -19.618927 -19.618927 -0.028178623 -0.032041116 0.0066127409 -0.059107493 -19.618927 0 593000 -19.618927 -19.618927 -0.053345701 -0.018532214 -0.021468655 -0.12003623 -19.618927 0 593100 -19.618927 -19.618927 -0.020342566 0.073677112 -0.01505867 -0.11964614 -19.618927 0 593200 -19.618927 -19.618927 -0.0037705115 -0.0017094238 -0.0058237785 -0.0037783321 -19.618927 0 593300 -19.618927 -19.618927 0.0016217824 -0.00080478026 0.0041692589 0.0015008686 -19.618927 0 593400 -19.618927 -19.618927 0.00021563737 0.00093553062 -0.00040032461 0.0001117061 -19.618927 0 593483 -19.618927 -19.618927 -4.5768293e-08 3.7994073e-08 -9.631497e-09 -1.6566745e-07 -19.618927 0 Loop time of 14.3917 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6188893043 -19.6189274548 -19.6189274548 Force two-norm initial, final = 0.0312613 3.39857e-08 Force max component initial, final = 0.0304949 8.58588e-09 Final line search alpha, max atom move = 0.5 4.29294e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.082 | 14.082 | 14.082 | 0.0 | 97.85 Neigh | 0.023025 | 0.023025 | 0.023025 | 0.0 | 0.16 Comm | 0.07464 | 0.07464 | 0.07464 | 0.0 | 0.52 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.01 Other | | 0.2105 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134281 ave 134281 max 134281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134281 Ave neighs/atom = 1157.59 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 : 593483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593483 -19.618646 -19.618646 0.36887515 -0.11323397 0.066571286 1.1532881 -19.618646 0 593500 -19.618652 -19.618652 -0.020836564 0.08485758 -0.012593453 -0.13477382 -19.618652 0 593600 -19.618653 -19.618653 -0.024540455 -0.040854752 0.0048690478 -0.037635661 -19.618653 0 593700 -19.618654 -19.618654 -0.024711971 -0.11629677 0.05496971 -0.012808851 -19.618654 0 593800 -19.618654 -19.618654 -0.0014298884 -0.0020681261 -0.00042660184 -0.0017949371 -19.618654 0 593900 -19.618654 -19.618654 -0.0010033504 -0.0011593663 -0.0011175523 -0.00073313248 -19.618654 0 594000 -19.618654 -19.618654 0.00013291111 0.0002204342 9.1642313e-05 8.6656834e-05 -19.618654 0 594100 -19.618654 -19.618654 -9.1148098e-06 -9.0648469e-06 -1.2557095e-06 -1.7023873e-05 -19.618654 0 594149 -19.618654 -19.618654 7.5419145e-07 -1.0841405e-06 1.1756379e-06 2.1710769e-06 -19.618654 0 Loop time of 13.3086 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6186460329 -19.6186537873 -19.6186537873 Force two-norm initial, final = 0.00554586 1.22893e-08 Force max component initial, final = 0.0048558 9.14109e-09 Final line search alpha, max atom move = 1 9.14109e-09 Iterations, force evaluations = 666 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.036 | 13.036 | 13.036 | 0.0 | 97.95 Neigh | 0.0094469 | 0.0094469 | 0.0094469 | 0.0 | 0.07 Comm | 0.068596 | 0.068596 | 0.068596 | 0.0 | 0.52 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.01 Other | | 0.1934 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134237 ave 134237 max 134237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134237 Ave neighs/atom = 1157.22 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 : 594149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594149 -19.619825 -19.619825 -1.4882622 0.55334154 -0.2631305 -4.7549977 -19.619825 0 594200 -19.619845 -19.619845 0.24655739 -0.14056249 0.49906124 0.38117341 -19.619845 0 594300 -19.619846 -19.619846 -0.027222494 0.029223172 -0.041806236 -0.069084419 -19.619846 0 594400 -19.619846 -19.619846 -0.0011284205 -0.00071997058 -0.0011326997 -0.0015325913 -19.619846 0 594500 -19.619846 -19.619846 -0.00012971668 -0.00022068446 4.0875898e-05 -0.00020934147 -19.619846 0 594600 -19.619846 -19.619846 0.00033123355 5.6951395e-05 0.00044348106 0.00049326819 -19.619846 0 594700 -19.619846 -19.619846 -0.00014718855 -0.00010933245 -0.00012324115 -0.00020899204 -19.619846 0 594800 -19.619846 -19.619846 7.923771e-06 9.9574197e-06 3.7169401e-06 1.0096953e-05 -19.619846 0 594855 -19.619846 -19.619846 -4.4383858e-10 -9.5492259e-09 3.6446934e-09 4.5730167e-09 -19.619846 0 Loop time of 14.4492 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6198252996 -19.6198461931 -19.6198461931 Force two-norm initial, final = 0.0206272 2.14536e-09 Force max component initial, final = 0.0200207 5.03201e-10 Final line search alpha, max atom move = 0.5 2.516e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.152 | 14.152 | 14.152 | 0.0 | 97.94 Neigh | 0.013285 | 0.013285 | 0.013285 | 0.0 | 0.09 Comm | 0.073547 | 0.073547 | 0.073547 | 0.0 | 0.51 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.01 Other | | 0.2094 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134256 ave 134256 max 134256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134256 Ave neighs/atom = 1157.38 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 : 594855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594855 -19.62244 -19.62244 -3.3196094 1.1417004 -0.57513725 -10.525391 -19.62244 0 594900 -19.622513 -19.622513 0.45908748 1.2270665 0.41690239 -0.26670642 -19.622513 0 595000 -19.622516 -19.622516 0.016437498 0.036493361 0.0044884797 0.008330653 -19.622516 0 595100 -19.622516 -19.622516 0.025495253 0.012516071 0.071669584 -0.0076998961 -19.622516 0 595200 -19.622516 -19.622516 0.053238922 -0.027200164 0.07912687 0.10779006 -19.622516 0 595300 -19.622516 -19.622516 0.00086243016 0.0011207692 0.00058580961 0.00088071167 -19.622516 0 595400 -19.622516 -19.622516 -5.6664855e-06 -8.325364e-06 -1.6246428e-06 -7.0494495e-06 -19.622516 0 595500 -19.622516 -19.622516 2.4643296e-07 -2.5647849e-07 2.9715274e-07 6.9862463e-07 -19.622516 0 595600 -19.622516 -19.622516 1.8250557e-08 3.0182323e-08 7.1505783e-09 1.741877e-08 -19.622516 0 595700 -19.622516 -19.622516 -5.9615522e-09 -4.2747697e-09 -8.5853915e-09 -5.0244954e-09 -19.622516 0 595800 -19.622516 -19.622516 5.2514776e-10 7.9823003e-10 3.4720384e-10 4.3000942e-10 -19.622516 0 595815 -19.622516 -19.622516 -6.4177067e-11 -9.1980645e-11 2.8576225e-12 -1.0340818e-10 -19.622516 0 Loop time of 19.7448 on 1 procs for 960 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6224397819 -19.6225164035 -19.6225164035 Force two-norm initial, final = 0.0453636 7.78082e-13 Force max component initial, final = 0.0443141 4.35371e-13 Final line search alpha, max atom move = 1 4.35371e-13 Iterations, force evaluations = 960 1919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.333 | 19.333 | 19.333 | 0.0 | 97.92 Neigh | 0.01999 | 0.01999 | 0.01999 | 0.0 | 0.10 Comm | 0.10156 | 0.10156 | 0.10156 | 0.0 | 0.51 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.0013502 | 0.0013502 | 0.0013502 | 0.0 | 0.01 Other | | 0.2881 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134248 ave 134248 max 134248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134248 Ave neighs/atom = 1157.31 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595815 -19.626516 -19.626516 -5.1575599 1.6474814 -0.92882332 -16.191338 -19.626516 0 595900 -19.626687 -19.626687 0.10382186 0.085811736 0.11656385 0.10909 -19.626687 0 596000 -19.626689 -19.626689 -0.13255087 -0.075146869 -0.19902838 -0.12347736 -19.626689 0 596100 -19.626689 -19.626689 -0.047610878 -0.05143576 -0.013318535 -0.078078339 -19.626689 0 596200 -19.62669 -19.62669 -0.016868572 0.10094248 -0.087572325 -0.063975874 -19.62669 0 596300 -19.62669 -19.62669 0.00013482409 0.0058284584 -0.0043071771 -0.001116809 -19.62669 0 596400 -19.62669 -19.62669 2.7152991e-05 8.3143418e-05 -2.4282054e-05 2.2597609e-05 -19.62669 0 596401 -19.62669 -19.62669 2.7152991e-05 8.3143418e-05 -2.4282054e-05 2.2597609e-05 -19.62669 0 Loop time of 12.0849 on 1 procs for 586 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 = -19.6265156294 -19.6266897401 -19.6266897401 Force two-norm initial, final = 0.0696795 9.40501e-07 Force max component initial, final = 0.0681603 3.49931e-07 Final line search alpha, max atom move = 0.5 1.74965e-07 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.8 | 11.8 | 11.8 | 0.0 | 97.64 Neigh | 0.044223 | 0.044223 | 0.044223 | 0.0 | 0.37 Comm | 0.063319 | 0.063319 | 0.063319 | 0.0 | 0.52 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.00 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.01 Other | | 0.176 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134317 ave 134317 max 134317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134317 Ave neighs/atom = 1157.91 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 : 596401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596401 -19.632084 -19.632084 -6.8950114 2.1225901 -1.2222225 -21.585402 -19.632084 0 596500 -19.632381 -19.632381 0.4536139 0.33535738 0.71403269 0.31145163 -19.632381 0 596600 -19.632385 -19.632385 -0.38165789 -0.49424719 -0.73167103 0.080944554 -19.632385 0 596700 -19.632394 -19.632394 -0.19439532 0.20920568 -0.50481037 -0.28758127 -19.632394 0 596800 -19.632395 -19.632395 0.00037919546 0.0020397907 0.0010876405 -0.0019898449 -19.632395 0 596900 -19.632395 -19.632395 -0.00062512592 -0.00062994401 -0.001048472 -0.00019696178 -19.632395 0 597000 -19.632395 -19.632395 0.00026792969 0.00022595213 -0.0001070374 0.00068487434 -19.632395 0 597100 -19.632395 -19.632395 -1.5115103e-07 4.0389536e-07 5.197951e-07 -1.3771435e-06 -19.632395 0 597107 -19.632395 -19.632395 -1.1346717e-10 2.1577152e-08 -1.8828754e-08 -3.088799e-09 -19.632395 0 Loop time of 14.2857 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6320836084 -19.6323945651 -19.6323945651 Force two-norm initial, final = 0.0928338 2.74083e-09 Force max component initial, final = 0.0908496 6.34294e-10 Final line search alpha, max atom move = 0.5 3.17147e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.942 | 13.942 | 13.942 | 0.0 | 97.60 Neigh | 0.05768 | 0.05768 | 0.05768 | 0.0 | 0.40 Comm | 0.076204 | 0.076204 | 0.076204 | 0.0 | 0.53 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.01 Other | | 0.2085 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134366 ave 134366 max 134366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134366 Ave neighs/atom = 1158.33 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 : 597107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597107 -19.639166 -19.639166 -8.5889691 2.4715693 -1.5192121 -26.719264 -19.639166 0 597200 -19.639646 -19.639646 0.040955401 -0.3020825 -0.30947973 0.73442843 -19.639646 0 597300 -19.639648 -19.639648 0.063392143 0.21816037 -0.013809109 -0.014174836 -19.639648 0 597400 -19.639648 -19.639648 0.0085416822 0.037539692 0.12595308 -0.13786773 -19.639648 0 597500 -19.639649 -19.639649 0.0020221866 0.0059013056 0.022683153 -0.022517899 -19.639649 0 597600 -19.639649 -19.639649 0.001497571 0.0024822422 -0.0056428332 0.007653304 -19.639649 0 597700 -19.639649 -19.639649 0.0095589169 -0.0069204978 0.020010691 0.015586558 -19.639649 0 597800 -19.639649 -19.639649 0.015168466 0.015878212 0.010171814 0.019455371 -19.639649 0 597900 -19.639649 -19.639649 -0.01922039 -0.016842151 -0.0025895178 -0.038229503 -19.639649 0 598000 -19.639649 -19.639649 0.0081526939 0.0047945205 0.020398953 -0.00073539201 -19.639649 0 598100 -19.639649 -19.639649 0.0021628075 9.8388479e-05 -0.00019285452 0.0065828887 -19.639649 0 598200 -19.639649 -19.639649 0.00015252648 -0.0011223655 0.0009217177 0.00065822724 -19.639649 0 598300 -19.639649 -19.639649 0.00045075797 0.00017983382 -1.453934e-05 0.0011869794 -19.639649 0 598400 -19.639649 -19.639649 0.00015495407 0.00068343661 -0.00079318178 0.00057460738 -19.639649 0 598500 -19.639649 -19.639649 4.6070112e-05 0.0003730293 8.7513116e-05 -0.00032233208 -19.639649 0 598600 -19.639649 -19.639649 0.00037629387 0.00016337464 0.00069406024 0.00027144675 -19.639649 0 598646 -19.639649 -19.639649 1.5635685e-05 -3.3757621e-05 -0.00023403555 0.00031470023 -19.639649 0 Loop time of 31.3728 on 1 procs for 1539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.639165797 -19.6396487201 -19.6396487201 Force two-norm initial, final = 0.114833 1.65886e-06 Force max component initial, final = 0.112427 1.32418e-06 Final line search alpha, max atom move = 1 1.32418e-06 Iterations, force evaluations = 1539 3075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.663 | 30.663 | 30.663 | 0.0 | 97.74 Neigh | 0.089952 | 0.089952 | 0.089952 | 0.0 | 0.29 Comm | 0.16375 | 0.16375 | 0.16375 | 0.0 | 0.52 Output | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.00 Modify | 0.0020189 | 0.0020189 | 0.0020189 | 0.0 | 0.01 Other | | 0.4536 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134423 ave 134423 max 134423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134423 Ave neighs/atom = 1158.82 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 : 598646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598646 -19.647746 -19.647746 -10.1593 2.69607 -1.7754696 -31.398501 -19.647746 0 598700 -19.648386 -19.648386 0.28710793 0.29015076 0.36126885 0.20990419 -19.648386 0 598800 -19.648425 -19.648425 0.058838445 0.11832976 0.11183708 -0.05365151 -19.648425 0 598900 -19.648425 -19.648425 0.044984416 0.12304253 0.026757496 -0.01484678 -19.648425 0 599000 -19.648425 -19.648425 -0.0015372284 -0.0015470442 -0.0014513698 -0.0016132714 -19.648425 0 599100 -19.648425 -19.648425 -0.0029646569 -0.014566927 0.0042417684 0.0014311873 -19.648425 0 599200 -19.648425 -19.648425 -0.00075408071 -0.0028288037 -0.0018076589 0.0023742205 -19.648425 0 599300 -19.648425 -19.648425 -0.00072437159 0.00071289207 -0.0039043156 0.0010183088 -19.648425 0 599400 -19.648425 -19.648425 -7.3013732e-05 -0.0001714821 -8.9541716e-05 4.1982621e-05 -19.648425 0 599500 -19.648425 -19.648425 -1.5322394e-05 -7.4380285e-06 -1.6901455e-05 -2.1627699e-05 -19.648425 0 599600 -19.648425 -19.648425 2.5296979e-08 3.8713257e-07 -1.170195e-07 -1.9422213e-07 -19.648425 0 599700 -19.648425 -19.648425 -1.4118508e-09 8.4390765e-09 -2.2448756e-08 9.774127e-09 -19.648425 0 599716 -19.648425 -19.648425 1.2641836e-10 -2.7462743e-10 5.6131483e-10 9.2567677e-11 -19.648425 0 Loop time of 21.9836 on 1 procs for 1070 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 = -19.6477455945 -19.6484250139 -19.6484250139 Force two-norm initial, final = 0.134849 6.83076e-11 Force max component initial, final = 0.132073 1.8098e-11 Final line search alpha, max atom move = 0.5 9.04899e-12 Iterations, force evaluations = 1070 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.46 | 21.46 | 21.46 | 0.0 | 97.62 Neigh | 0.088474 | 0.088474 | 0.088474 | 0.0 | 0.40 Comm | 0.11547 | 0.11547 | 0.11547 | 0.0 | 0.53 Output | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.00 Modify | 0.0014403 | 0.0014403 | 0.0014403 | 0.0 | 0.01 Other | | 0.3182 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134439 ave 134439 max 134439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134439 Ave neighs/atom = 1158.96 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599716 -19.657726 -19.657726 -11.590722 2.6772414 -2.000353 -35.449053 -19.657726 0 599800 -19.658593 -19.658593 0.25296747 -0.1298078 0.60852954 0.28018066 -19.658593 0 599900 -19.658605 -19.658605 0.0049776091 0.019171345 -0.0099352726 0.0056967549 -19.658605 0 600000 -19.658605 -19.658605 0.024151224 0.044312925 0.036486968 -0.0083462196 -19.658605 0 600100 -19.658605 -19.658605 -0.0093747877 -0.013252703 -0.0068855739 -0.0079860858 -19.658605 0 600200 -19.658605 -19.658605 -0.00074890917 -0.00050992672 -0.000990006 -0.00074679479 -19.658605 0 600300 -19.658605 -19.658605 -0.00024980773 -0.00039639324 -0.00011128104 -0.00024174891 -19.658605 0 600400 -19.658605 -19.658605 -3.8016998e-05 3.852863e-06 -6.6176145e-05 -5.1727712e-05 -19.658605 0 600500 -19.658605 -19.658605 7.2721707e-07 3.8557665e-07 3.9560254e-07 1.400472e-06 -19.658605 0 600600 -19.658605 -19.658605 1.333446e-08 -9.9844427e-08 5.7908839e-08 8.1938968e-08 -19.658605 0 600700 -19.658605 -19.658605 2.1841929e-10 1.9847464e-10 3.309933e-10 1.2578994e-10 -19.658605 0 600701 -19.658605 -19.658605 -2.1628745e-10 -2.2226199e-11 -2.7097906e-10 -3.5565707e-10 -19.658605 0 Loop time of 20.1396 on 1 procs for 985 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6577255646 -19.6586054849 -19.6586054849 Force two-norm initial, final = 0.152095 2.45665e-12 Force max component initial, final = 0.149054 1.49548e-12 Final line search alpha, max atom move = 1 1.49548e-12 Iterations, force evaluations = 985 1967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.637 | 19.637 | 19.637 | 0.0 | 97.50 Neigh | 0.10296 | 0.10296 | 0.10296 | 0.0 | 0.51 Comm | 0.10724 | 0.10724 | 0.10724 | 0.0 | 0.53 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0012777 | 0.0012777 | 0.0012777 | 0.0 | 0.01 Other | | 0.2909 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134566 ave 134566 max 134566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134566 Ave neighs/atom = 1160.05 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 : 600701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600701 -19.668851 -19.668851 -12.618426 2.4758611 -2.1024795 -38.228658 -19.668851 0 600800 -19.669887 -19.669887 0.16826475 -0.76585785 1.2117907 0.058861454 -19.669887 0 600900 -19.669893 -19.669893 0.049933618 0.053557496 0.19481793 -0.09857457 -19.669893 0 601000 -19.669893 -19.669893 0.0042156977 -0.032244312 -0.012123465 0.05701487 -19.669893 0 601100 -19.669893 -19.669893 -0.059226083 -0.070972792 -0.099005796 -0.0076996608 -19.669893 0 601200 -19.669894 -19.669894 0.0024169751 -0.011060788 0.012212588 0.0060991253 -19.669894 0 601300 -19.669894 -19.669894 -0.0010906543 0.0041990445 -0.00867103 0.0012000227 -19.669894 0 601400 -19.669894 -19.669894 -0.0031401005 -0.00808757 0.00047467221 -0.0018074038 -19.669894 0 601500 -19.669894 -19.669894 0.00074103323 -0.0002666447 0.0016170843 0.00087266011 -19.669894 0 601600 -19.669894 -19.669894 8.7817704e-05 7.2332864e-05 0.00011314007 7.7980173e-05 -19.669894 0 601608 -19.669894 -19.669894 3.4200878e-05 -1.0997463e-05 8.2878079e-05 3.0722018e-05 -19.669894 0 Loop time of 18.4949 on 1 procs for 907 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6688511127 -19.6698935209 -19.6698935209 Force two-norm initial, final = 0.163871 4.30322e-07 Force max component initial, final = 0.160672 3.48189e-07 Final line search alpha, max atom move = 1 3.48189e-07 Iterations, force evaluations = 907 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.023 | 18.023 | 18.023 | 0.0 | 97.45 Neigh | 0.10575 | 0.10575 | 0.10575 | 0.0 | 0.57 Comm | 0.098723 | 0.098723 | 0.098723 | 0.0 | 0.53 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0012486 | 0.0012486 | 0.0012486 | 0.0 | 0.01 Other | | 0.2662 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134650 ave 134650 max 134650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134650 Ave neighs/atom = 1160.78 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601608 -19.680589 -19.680589 -13.009409 2.0343143 -2.0438377 -39.018702 -19.680589 0 601700 -19.68166 -19.68166 -1.5999099 -2.4995207 -0.65947368 -1.6407354 -19.68166 0 601800 -19.681693 -19.681693 -0.0027049987 -0.012853716 0.015198607 -0.010459887 -19.681693 0 601900 -19.681693 -19.681693 0.022457348 -0.074817963 0.013020716 0.12916929 -19.681693 0 602000 -19.681693 -19.681693 0.0014737266 0.0031796536 0.0013921054 -0.00015057924 -19.681693 0 602100 -19.681693 -19.681693 7.1808417e-05 0.0012628487 0.00070838788 -0.0017558113 -19.681693 0 602200 -19.681693 -19.681693 -0.00020102088 -0.00023926417 0.00021932712 -0.0005831256 -19.681693 0 602280 -19.681693 -19.681693 4.3706991e-06 -2.0875074e-05 -1.4118184e-05 4.8105355e-05 -19.681693 0 Loop time of 13.8289 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6805887544 -19.6816933415 -19.6816933415 Force two-norm initial, final = 0.167103 2.42996e-07 Force max component initial, final = 0.163916 2.02101e-07 Final line search alpha, max atom move = 1 2.02101e-07 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.416 | 13.416 | 13.416 | 0.0 | 97.02 Neigh | 0.1359 | 0.1359 | 0.1359 | 0.0 | 0.98 Comm | 0.076584 | 0.076584 | 0.076584 | 0.0 | 0.55 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.01 Other | | 0.199 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134676 ave 134676 max 134676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134676 Ave neighs/atom = 1161 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 : 602280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602280 -19.691992 -19.691992 -12.36499 1.2922064 -1.6806093 -36.706567 -19.691992 0 602300 -19.692856 -19.692856 -3.3974679 -9.2016641 1.7882589 -2.7789985 -19.692856 0 602400 -19.692982 -19.692982 0.03104245 0.29642487 -0.20894778 0.005650267 -19.692982 0 602500 -19.692984 -19.692984 0.085787713 -0.075388362 -0.061757808 0.39450931 -19.692984 0 602600 -19.692985 -19.692985 0.11693005 -0.042673387 0.18533826 0.20812526 -19.692985 0 602700 -19.692987 -19.692987 0.048740706 0.031932569 0.073258119 0.04103143 -19.692987 0 602800 -19.692987 -19.692987 5.0253973e-05 0.00062646468 -0.0036507411 0.0031750383 -19.692987 0 602900 -19.692987 -19.692987 -0.016818731 -0.013730465 -0.035912894 -0.00081283447 -19.692987 0 603000 -19.692987 -19.692987 -0.0011813649 -0.0011829848 -0.0017227998 -0.00063831021 -19.692987 0 603100 -19.692987 -19.692987 0.00066367518 0.00086854291 0.0011150432 7.4394034e-06 -19.692987 0 603200 -19.692987 -19.692987 -4.7220946e-05 -2.3036246e-05 -5.3277589e-05 -6.5349003e-05 -19.692987 0 603300 -19.692987 -19.692987 5.414326e-06 3.0046634e-06 8.426209e-06 4.8121057e-06 -19.692987 0 603335 -19.692987 -19.692987 -4.2914237e-08 1.8057216e-07 1.8654718e-06 -2.1747867e-06 -19.692987 0 Loop time of 21.5892 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6919923862 -19.6929866362 -19.6929866362 Force two-norm initial, final = 0.157048 1.25957e-08 Force max component initial, final = 0.154132 9.13264e-09 Final line search alpha, max atom move = 1 9.13264e-09 Iterations, force evaluations = 1055 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.019 | 21.019 | 21.019 | 0.0 | 97.36 Neigh | 0.14061 | 0.14061 | 0.14061 | 0.0 | 0.65 Comm | 0.11611 | 0.11611 | 0.11611 | 0.0 | 0.54 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0014591 | 0.0014591 | 0.0014591 | 0.0 | 0.01 Other | | 0.3116 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134712 ave 134712 max 134712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134712 Ave neighs/atom = 1161.31 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 : 603335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603335 -19.701632 -19.701632 -10.339157 0.17651156 -0.94910046 -30.244881 -19.701632 0 603400 -19.702305 -19.702305 0.43238084 2.6967466 -0.650809 -0.74879506 -19.702305 0 603500 -19.702321 -19.702321 -0.073558408 -0.053808756 -0.032023992 -0.13484248 -19.702321 0 603600 -19.702321 -19.702321 -0.091323834 0.043668594 -0.1564277 -0.1612124 -19.702321 0 603700 -19.702322 -19.702322 0.01990053 0.018569815 0.026155433 0.014976342 -19.702322 0 603800 -19.702322 -19.702322 -0.010530566 0.0079347703 -0.027120873 -0.012405595 -19.702322 0 603900 -19.702322 -19.702322 -0.0031805375 0.0024344354 -0.0082473763 -0.0037286717 -19.702322 0 604000 -19.702322 -19.702322 -0.001103293 -0.00076534487 -0.0025532624 8.7281577e-06 -19.702322 0 604100 -19.702322 -19.702322 -0.00048594482 -0.0029418046 -0.0016793811 0.0031633512 -19.702322 0 604200 -19.702322 -19.702322 5.442542e-05 7.8125568e-05 -0.00012522032 0.00021037101 -19.702322 0 604300 -19.702322 -19.702322 1.8406596e-05 1.5958646e-05 1.5481182e-05 2.377996e-05 -19.702322 0 604392 -19.702322 -19.702322 -3.3253924e-09 2.0895282e-09 4.1340709e-08 -5.3406415e-08 -19.702322 0 Loop time of 21.5503 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7016319958 -19.7023219627 -19.7023219627 Force two-norm initial, final = 0.129297 1.13296e-08 Force max component initial, final = 0.126945 2.23271e-09 Final line search alpha, max atom move = 0.5 1.11636e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.045 | 21.045 | 21.045 | 0.0 | 97.65 Neigh | 0.079075 | 0.079075 | 0.079075 | 0.0 | 0.37 Comm | 0.11339 | 0.11339 | 0.11339 | 0.0 | 0.53 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.001441 | 0.001441 | 0.001441 | 0.0 | 0.01 Other | | 0.3115 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134752 ave 134752 max 134752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134752 Ave neighs/atom = 1161.66 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 : 604392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604392 -19.70779 -19.70779 -6.4853698 -1.0209306 0.28976179 -18.724941 -19.70779 0 604400 -19.707991 -19.707991 0.72383822 0.8818681 0.89019485 0.39945173 -19.707991 0 604500 -19.708077 -19.708077 0.60949391 0.39529995 0.34660798 1.0865738 -19.708077 0 604600 -19.708084 -19.708084 -0.12684116 0.16302279 -0.47389025 -0.069656007 -19.708084 0 604700 -19.708087 -19.708087 -0.13851726 0.16348852 -0.37057546 -0.20846484 -19.708087 0 604800 -19.70809 -19.70809 -0.21582115 -0.2583678 -0.22660392 -0.16249174 -19.70809 0 604900 -19.70809 -19.70809 0.040656311 -0.10796854 0.12144278 0.1084947 -19.70809 0 605000 -19.708091 -19.708091 0.021007833 0.13013668 -0.031532385 -0.035580797 -19.708091 0 605100 -19.708091 -19.708091 0.012390176 -0.18926095 0.27033625 -0.043904763 -19.708091 0 605200 -19.708091 -19.708091 -8.4237887e-05 0.0014813436 -0.00091815565 -0.00081590163 -19.708091 0 605300 -19.708091 -19.708091 7.960368e-05 -1.966216e-05 0.00031829741 -5.9824212e-05 -19.708091 0 605400 -19.708091 -19.708091 -6.4035074e-05 -0.00035169224 0.00013205739 2.7529633e-05 -19.708091 0 605449 -19.708091 -19.708091 -8.3305185e-08 -1.3238608e-06 8.8846612e-07 1.8547911e-07 -19.708091 0 Loop time of 21.6077 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7077895719 -19.7080911284 -19.7080911284 Force two-norm initial, final = 0.0803493 8.62649e-08 Force max component initial, final = 0.0785665 1.80454e-08 Final line search alpha, max atom move = 0.5 9.02271e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.122 | 21.122 | 21.122 | 0.0 | 97.75 Neigh | 0.061668 | 0.061668 | 0.061668 | 0.0 | 0.29 Comm | 0.11205 | 0.11205 | 0.11205 | 0.0 | 0.52 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.00 Modify | 0.0013607 | 0.0013607 | 0.0013607 | 0.0 | 0.01 Other | | 0.3104 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134795 ave 134795 max 134795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134795 Ave neighs/atom = 1162.03 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 : 605449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605449 -19.709097 -19.709097 -1.2615844 -2.27419 1.8422814 -3.3528445 -19.709097 0 605500 -19.709165 -19.709165 -0.084072744 0.14844756 0.33052044 -0.73118623 -19.709165 0 605600 -19.709167 -19.709167 0.51243128 0.23866773 0.76159089 0.53703523 -19.709167 0 605700 -19.709169 -19.709169 0.17156486 0.26346075 0.14547297 0.10576084 -19.709169 0 605800 -19.709169 -19.709169 -0.043376229 -0.053349732 -0.029137505 -0.047641449 -19.709169 0 605900 -19.70917 -19.70917 -0.029649663 -0.031031572 -0.022203933 -0.035713483 -19.70917 0 606000 -19.70917 -19.70917 -0.00051707972 1.6027427e-06 -0.0014874096 -6.5432275e-05 -19.70917 0 606100 -19.70917 -19.70917 0.00027191069 -0.00082121891 0.00083146633 0.00080548466 -19.70917 0 606160 -19.70917 -19.70917 -0.00046105854 -0.001179624 0.00043653459 -0.00064008621 -19.70917 0 Loop time of 14.5669 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7090968512 -19.7091700442 -19.7091700442 Force two-norm initial, final = 0.0203853 5.9325e-06 Force max component initial, final = 0.0140651 4.94844e-06 Final line search alpha, max atom move = 1 4.94844e-06 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.241 | 14.241 | 14.241 | 0.0 | 97.77 Neigh | 0.038052 | 0.038052 | 0.038052 | 0.0 | 0.26 Comm | 0.075511 | 0.075511 | 0.075511 | 0.0 | 0.52 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.01 Other | | 0.2107 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134878 ave 134878 max 134878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134878 Ave neighs/atom = 1162.74 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 : 606160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606160 -19.705362 -19.705362 4.3874461 -3.3727845 3.4263147 13.108808 -19.705362 0 606200 -19.705515 -19.705515 0.19687365 -0.028552517 0.40914444 0.21002904 -19.705515 0 606300 -19.705523 -19.705523 -0.36418729 -0.55019561 -0.33903515 -0.20333112 -19.705523 0 606400 -19.705525 -19.705525 -0.14112833 0.10586954 -0.16130128 -0.36795326 -19.705525 0 606500 -19.705526 -19.705526 0.065774179 0.19990606 0.13482731 -0.13741083 -19.705526 0 606600 -19.705527 -19.705527 -0.014513466 -0.021332831 -0.021782405 -0.00042516154 -19.705527 0 606700 -19.705527 -19.705527 -0.00023827504 -0.0001700612 -0.00032547647 -0.00021928744 -19.705527 0 606800 -19.705527 -19.705527 -9.2102194e-05 -0.00017954941 0.00031279024 -0.00040954741 -19.705527 0 606866 -19.705527 -19.705527 1.5196345e-10 1.9498073e-08 -8.4590309e-10 -1.8196279e-08 -19.705527 0 Loop time of 14.3868 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.70536192 -19.7055269379 -19.7055269379 Force two-norm initial, final = 0.0599609 1.08189e-08 Force max component initial, final = 0.0549888 1.98712e-09 Final line search alpha, max atom move = 0.5 9.93562e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.037 | 14.037 | 14.037 | 0.0 | 97.57 Neigh | 0.06688 | 0.06688 | 0.06688 | 0.0 | 0.46 Comm | 0.075618 | 0.075618 | 0.075618 | 0.0 | 0.53 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.01 Other | | 0.2057 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14183 ave 14183 max 14183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134858 ave 134858 max 134858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134858 Ave neighs/atom = 1162.57 Neighbor list builds = 27 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 : 606866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606866 -19.697753 -19.697753 9.0609693 -4.2102142 4.5801226 26.812999 -19.697753 0 606900 -19.698195 -19.698195 -0.36195498 -1.9739125 2.0651289 -1.1770814 -19.698195 0 607000 -19.698225 -19.698225 -0.6597298 -0.62399869 -0.43220012 -0.92299057 -19.698225 0 607100 -19.698228 -19.698228 0.16045456 0.25087898 0.16104498 0.069439727 -19.698228 0 607200 -19.698228 -19.698228 -0.0092892747 -0.18734405 0.11877673 0.0406995 -19.698228 0 607300 -19.698229 -19.698229 0.040783476 0.045337962 0.043383325 0.033629141 -19.698229 0 607400 -19.698229 -19.698229 -0.0083740064 0.0019711079 -0.029027267 0.0019341404 -19.698229 0 607500 -19.698229 -19.698229 0.0050293076 0.036897098 -0.01093015 -0.010879025 -19.698229 0 607600 -19.698229 -19.698229 0.033718285 0.052635416 0.020598193 0.027921247 -19.698229 0 607700 -19.698229 -19.698229 0.0017995182 -0.0072680811 -0.018835559 0.031502195 -19.698229 0 607800 -19.698229 -19.698229 -0.014108708 -0.031286475 0.005006044 -0.016045693 -19.698229 0 607900 -19.698229 -19.698229 -0.014626769 -0.0066976806 -0.025371194 -0.011811431 -19.698229 0 608000 -19.698229 -19.698229 -0.00014774771 -0.00040848205 0.00050360176 -0.00053836285 -19.698229 0 608100 -19.698229 -19.698229 -3.0112998e-06 1.3591796e-05 -2.5368893e-05 2.7431979e-06 -19.698229 0 608142 -19.698229 -19.698229 -7.9535515e-08 3.4312411e-07 -7.3639281e-08 -5.0809137e-07 -19.698229 0 Loop time of 26.1613 on 1 procs for 1276 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6977531647 -19.6982291319 -19.6982291319 Force two-norm initial, final = 0.117571 4.71929e-09 Force max component initial, final = 0.112489 2.13148e-09 Final line search alpha, max atom move = 1 2.13148e-09 Iterations, force evaluations = 1276 2549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.607 | 25.607 | 25.607 | 0.0 | 97.88 Neigh | 0.042326 | 0.042326 | 0.042326 | 0.0 | 0.16 Comm | 0.1337 | 0.1337 | 0.1337 | 0.0 | 0.51 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.0017385 | 0.0017385 | 0.0017385 | 0.0 | 0.01 Other | | 0.3765 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134803 ave 134803 max 134803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134803 Ave neighs/atom = 1162.09 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 : 608142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608142 -19.688089 -19.688089 11.927029 -4.6641692 5.1210584 35.324199 -19.688089 0 608200 -19.688822 -19.688822 0.59618955 0.51763715 0.79711719 0.47381433 -19.688822 0 608300 -19.68885 -19.68885 0.026636691 -0.81126448 1.2230967 -0.3319221 -19.68885 0 608400 -19.688852 -19.688852 0.0075396803 0.007494959 -0.0013409788 0.016465061 -19.688852 0 608500 -19.688852 -19.688852 0.013383571 0.027112909 -0.052191071 0.065228875 -19.688852 0 608600 -19.688852 -19.688852 -0.006193734 -0.0075788251 -0.0024268089 -0.0085755681 -19.688852 0 608700 -19.688852 -19.688852 0.00017607073 0.00019808447 -8.3662926e-05 0.00041379064 -19.688852 0 608800 -19.688852 -19.688852 -2.792106e-06 -2.2065196e-07 6.658715e-06 -1.4814381e-05 -19.688852 0 608900 -19.688852 -19.688852 -3.6819931e-05 -3.5718443e-05 5.9948929e-06 -8.0736241e-05 -19.688852 0 609000 -19.688852 -19.688852 -1.7001548e-06 -1.3420578e-06 -1.6201693e-06 -2.1382372e-06 -19.688852 0 609100 -19.688852 -19.688852 -2.7571186e-08 -4.7774364e-08 -1.7779908e-08 -1.7159284e-08 -19.688852 0 609173 -19.688852 -19.688852 -3.37103e-09 7.2982287e-09 -4.0083839e-09 -1.3402935e-08 -19.688852 0 Loop time of 21.2642 on 1 procs for 1031 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6880893907 -19.6888516854 -19.6888516854 Force two-norm initial, final = 0.153671 6.63204e-11 Force max component initial, final = 0.148235 5.62405e-11 Final line search alpha, max atom move = 1 5.62405e-11 Iterations, force evaluations = 1031 2059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.704 | 20.704 | 20.704 | 0.0 | 97.37 Neigh | 0.13635 | 0.13635 | 0.13635 | 0.0 | 0.64 Comm | 0.11466 | 0.11466 | 0.11466 | 0.0 | 0.54 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.00 Modify | 0.0013945 | 0.0013945 | 0.0013945 | 0.0 | 0.01 Other | | 0.3074 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134772 ave 134772 max 134772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134772 Ave neighs/atom = 1161.83 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609173 -19.677964 -19.677964 12.938384 -4.7793788 5.0638652 38.530665 -19.677964 0 609200 -19.678737 -19.678737 -1.121993 2.529933 -0.40866268 -5.4872492 -19.678737 0 609300 -19.678838 -19.678838 0.28905513 0.61968462 0.12787446 0.11960632 -19.678838 0 609400 -19.678841 -19.678841 0.077884643 0.13742913 0.00027869544 0.095946099 -19.678841 0 609500 -19.678842 -19.678842 0.0067160732 -0.025551937 -0.021510083 0.06721024 -19.678842 0 609600 -19.678842 -19.678842 -0.0088116685 -0.0042793398 -0.029362348 0.0072066823 -19.678842 0 609700 -19.678842 -19.678842 0.0044938864 0.010790917 0.0044693427 -0.0017786001 -19.678842 0 609800 -19.678842 -19.678842 0.00029977237 0.0034249916 -0.0014331247 -0.0010925499 -19.678842 0 609900 -19.678842 -19.678842 -0.00011901854 -6.2996455e-05 -0.0008197219 0.00052566272 -19.678842 0 610000 -19.678842 -19.678842 4.995897e-06 1.675933e-05 -1.3508576e-07 -1.6365536e-06 -19.678842 0 610100 -19.678842 -19.678842 -5.314464e-06 -4.7812066e-06 -5.6601361e-06 -5.5020493e-06 -19.678842 0 610200 -19.678842 -19.678842 2.2506248e-06 -3.0501333e-07 4.7052732e-06 2.3516145e-06 -19.678842 0 610228 -19.678842 -19.678842 6.9936147e-09 -4.2021956e-08 6.6846267e-08 -3.8434664e-09 -19.678842 0 Loop time of 21.6166 on 1 procs for 1055 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 = -19.6779642872 -19.6788417241 -19.6788417241 Force two-norm initial, final = 0.167146 7.70506e-10 Force max component initial, final = 0.161746 2.80697e-10 Final line search alpha, max atom move = 0.5 1.40349e-10 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.067 | 21.067 | 21.067 | 0.0 | 97.46 Neigh | 0.11956 | 0.11956 | 0.11956 | 0.0 | 0.55 Comm | 0.11523 | 0.11523 | 0.11523 | 0.0 | 0.53 Output | 0.00043869 | 0.00043869 | 0.00043869 | 0.0 | 0.00 Modify | 0.0013957 | 0.0013957 | 0.0013957 | 0.0 | 0.01 Other | | 0.3126 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134683 ave 134683 max 134683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134683 Ave neighs/atom = 1161.06 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 : 610228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610228 -19.668407 -19.668407 12.514758 -4.6248432 4.6274577 37.541659 -19.668407 0 610300 -19.669219 -19.669219 -1.2953708 -3.4380043 -1.0604294 0.61232135 -19.669219 0 610400 -19.669229 -19.669229 -0.079653288 0.041211652 -0.33863435 0.058462839 -19.669229 0 610500 -19.66923 -19.66923 0.14046002 -0.026671417 0.07596271 0.37208876 -19.66923 0 610600 -19.669231 -19.669231 -0.10260781 -0.030127257 0.000955471 -0.27865166 -19.669231 0 610700 -19.669231 -19.669231 0.00067310425 -0.00033698382 -0.00099694464 0.0033532412 -19.669231 0 610751 -19.669231 -19.669231 -0.00053044421 0.00090436283 -6.9109933e-05 -0.0024265855 -19.669231 0 Loop time of 10.653 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.668407201 -19.6692312353 -19.6692312353 Force two-norm initial, final = 0.162695 1.19207e-05 Force max component initial, final = 0.157655 1.01899e-05 Final line search alpha, max atom move = 1 1.01899e-05 Iterations, force evaluations = 523 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.359 | 10.359 | 10.359 | 0.0 | 97.24 Neigh | 0.081765 | 0.081765 | 0.081765 | 0.0 | 0.77 Comm | 0.058133 | 0.058133 | 0.058133 | 0.0 | 0.55 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.00 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.01 Other | | 0.1528 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134651 ave 134651 max 134651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134651 Ave neighs/atom = 1160.78 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 : 610751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610751 -19.65997 -19.65997 11.238146 -4.1828072 3.9964682 33.900776 -19.65997 0 610800 -19.660622 -19.660622 0.43971173 0.3898482 -0.14923338 1.0785204 -19.660622 0 610900 -19.660642 -19.660642 -0.00086653629 0.014779714 -0.010321863 -0.0070574597 -19.660642 0 611000 -19.660642 -19.660642 0.0003483937 0.000198459 0.011516782 -0.01067006 -19.660642 0 611100 -19.660642 -19.660642 -0.00049806058 -0.00030984816 -0.00065110286 -0.00053323073 -19.660642 0 611200 -19.660642 -19.660642 0.00010905051 0.00019413006 1.3188642e-05 0.00011983283 -19.660642 0 611225 -19.660642 -19.660642 1.2131366e-07 9.4460272e-07 9.96216e-08 -6.8028334e-07 -19.660642 0 Loop time of 9.52004 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6599703286 -19.6606418492 -19.6606418492 Force two-norm initial, final = 0.146849 1.47414e-08 Force max component initial, final = 0.142419 3.97002e-09 Final line search alpha, max atom move = 0.5 1.98501e-09 Iterations, force evaluations = 474 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2837 | 9.2837 | 9.2837 | 0.0 | 97.52 Neigh | 0.047498 | 0.047498 | 0.047498 | 0.0 | 0.50 Comm | 0.051042 | 0.051042 | 0.051042 | 0.0 | 0.54 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.01 Other | | 0.1369 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134623 ave 134623 max 134623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134623 Ave neighs/atom = 1160.54 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 : 611225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611225 -19.652916 -19.652916 9.4505715 -3.6231082 3.2423756 28.732447 -19.652916 0 611300 -19.653393 -19.653393 -0.081285445 -0.11481798 -0.027426634 -0.10161172 -19.653393 0 611400 -19.6534 -19.6534 0.038117483 0.045946596 -0.014048257 0.08245411 -19.6534 0 611500 -19.653401 -19.653401 0.034023793 0.1218936 0.003417827 -0.02324005 -19.653401 0 611600 -19.653402 -19.653402 -0.17312248 -0.32335544 -0.13195364 -0.064058371 -19.653402 0 611700 -19.653402 -19.653402 -0.020811376 -0.031047865 -0.028470913 -0.0029153507 -19.653402 0 611800 -19.653402 -19.653402 -0.011068117 -0.016371864 -0.047038798 0.03020631 -19.653402 0 611900 -19.653402 -19.653402 -0.0027263437 0.0015744864 -0.0044112053 -0.0053423122 -19.653402 0 612000 -19.653402 -19.653402 0.00042894298 -7.8522048e-05 0.00034881254 0.0010165385 -19.653402 0 612100 -19.653402 -19.653402 5.8072177e-05 0.00044063044 5.9736892e-06 -0.0002723876 -19.653402 0 612127 -19.653402 -19.653402 -4.2751036e-05 -7.7130633e-05 -0.00027485171 0.00022372924 -19.653402 0 Loop time of 18.3697 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6529158254 -19.6534024124 -19.6534024124 Force two-norm initial, final = 0.124453 1.55142e-06 Force max component initial, final = 0.120749 1.15538e-06 Final line search alpha, max atom move = 1 1.15538e-06 Iterations, force evaluations = 902 1803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.912 | 17.912 | 17.912 | 0.0 | 97.51 Neigh | 0.094596 | 0.094596 | 0.094596 | 0.0 | 0.51 Comm | 0.097585 | 0.097585 | 0.097585 | 0.0 | 0.53 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.0012219 | 0.0012219 | 0.0012219 | 0.0 | 0.01 Other | | 0.2636 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134597 ave 134597 max 134597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134597 Ave neighs/atom = 1160.32 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 : 612127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612127 -19.647352 -19.647352 7.4872332 -2.8767543 2.516853 22.821601 -19.647352 0 612200 -19.647657 -19.647657 -1.518028 -2.6442243 -0.58384031 -1.3260195 -19.647657 0 612300 -19.647661 -19.647661 -0.067022502 0.039914774 -0.12828935 -0.11269293 -19.647661 0 612400 -19.647662 -19.647662 -0.13614279 -0.32259541 0.084687515 -0.17052048 -19.647662 0 612500 -19.647664 -19.647664 -0.081958335 -0.095950344 -0.15479212 0.0048674565 -19.647664 0 612600 -19.647664 -19.647664 -0.031505549 -0.036674981 -0.042759408 -0.015082257 -19.647664 0 612700 -19.647664 -19.647664 -0.02640086 -0.030855257 -0.046971299 -0.0013760224 -19.647664 0 612800 -19.647664 -19.647664 -0.02002881 0.016583136 -0.049086407 -0.027583159 -19.647664 0 612900 -19.647664 -19.647664 -0.010000069 0.029398141 -0.019523876 -0.039874472 -19.647664 0 613000 -19.647664 -19.647664 0.0020636424 -0.0012847641 -0.00094385453 0.0084195459 -19.647664 0 613077 -19.647664 -19.647664 0.0011862336 0.0012865738 0.0014749336 0.00079719348 -19.647664 0 Loop time of 19.4455 on 1 procs for 950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.647351686 -19.6476640587 -19.6476640587 Force two-norm initial, final = 0.098846 9.63909e-06 Force max component initial, final = 0.0959376 6.20171e-06 Final line search alpha, max atom move = 1 6.20171e-06 Iterations, force evaluations = 950 1899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.993 | 18.993 | 18.993 | 0.0 | 97.67 Neigh | 0.069546 | 0.069546 | 0.069546 | 0.0 | 0.36 Comm | 0.10221 | 0.10221 | 0.10221 | 0.0 | 0.53 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.0013094 | 0.0013094 | 0.0013094 | 0.0 | 0.01 Other | | 0.2791 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134544 ave 134544 max 134544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134544 Ave neighs/atom = 1159.86 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613077 -19.643311 -19.643311 5.4554595 -2.105933 1.8108214 16.66149 -19.643311 0 613100 -19.643462 -19.643462 -1.3013774 -1.3284829 -1.2896905 -1.2859587 -19.643462 0 613200 -19.64348 -19.64348 -0.098006891 -0.46464932 0.26892129 -0.098292636 -19.64348 0 613300 -19.643481 -19.643481 0.15301613 0.21970607 0.10345043 0.1358919 -19.643481 0 613400 -19.643482 -19.643482 -0.044618012 -0.22663919 -0.022213215 0.11499837 -19.643482 0 613500 -19.643482 -19.643482 0.00053356786 -0.00035512286 0.00066065457 0.0012951719 -19.643482 0 613600 -19.643482 -19.643482 0.00039674653 0.00012824514 0.00030289659 0.00075909787 -19.643482 0 613695 -19.643482 -19.643482 -8.3086896e-05 -0.00011036394 -5.147909e-05 -8.741766e-05 -19.643482 0 Loop time of 12.6702 on 1 procs for 618 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.643311224 -19.6434823116 -19.6434823116 Force two-norm initial, final = 0.0721774 6.34631e-07 Force max component initial, final = 0.070059 4.6416e-07 Final line search alpha, max atom move = 1 4.6416e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.361 | 12.361 | 12.361 | 0.0 | 97.56 Neigh | 0.056257 | 0.056257 | 0.056257 | 0.0 | 0.44 Comm | 0.067428 | 0.067428 | 0.067428 | 0.0 | 0.53 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.00 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.01 Other | | 0.184 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134449 ave 134449 max 134449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134449 Ave neighs/atom = 1159.04 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613695 -19.640796 -19.640796 3.3785719 -1.3216708 1.1089831 10.348403 -19.640796 0 613700 -19.640837 -19.640837 -11.779274 -12.279516 -11.572084 -11.486223 -19.640837 0 613800 -19.640868 -19.640868 -0.058320028 -0.25046286 0.12251858 -0.047015813 -19.640868 0 613900 -19.640868 -19.640868 0.066128276 0.0073722645 0.18290224 0.0081103189 -19.640868 0 614000 -19.640868 -19.640868 0.011602154 0.0019107426 0.0050119023 0.027883817 -19.640868 0 614100 -19.640868 -19.640868 0.0026337155 -0.0042116678 0.018128013 -0.0060151988 -19.640868 0 614200 -19.640868 -19.640868 0.0037613532 0.0072995566 -0.0023648543 0.0063493573 -19.640868 0 614300 -19.640868 -19.640868 0.00034892168 -0.0026126781 0.0060279198 -0.0023684766 -19.640868 0 614400 -19.640868 -19.640868 -1.265025e-06 6.1637212e-06 -3.5733862e-06 -6.38541e-06 -19.640868 0 614500 -19.640868 -19.640868 -0.00081136493 -0.00020067586 -0.0027471277 0.00051370873 -19.640868 0 614600 -19.640868 -19.640868 -0.0019716238 -0.0028047017 -0.0017505898 -0.0013595797 -19.640868 0 614700 -19.640868 -19.640868 -0.00027599047 -0.00038308283 -5.2706357e-05 -0.00039218221 -19.640868 0 614762 -19.640868 -19.640868 1.0356738e-05 5.2126462e-06 3.5876521e-06 2.2269916e-05 -19.640868 0 Loop time of 21.7661 on 1 procs for 1067 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 = -19.6407964244 -19.6408679232 -19.6408679232 Force two-norm initial, final = 0.0448816 1.63307e-07 Force max component initial, final = 0.0435214 9.36585e-08 Final line search alpha, max atom move = 0.5 4.68292e-08 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.301 | 21.301 | 21.301 | 0.0 | 97.86 Neigh | 0.035077 | 0.035077 | 0.035077 | 0.0 | 0.16 Comm | 0.11184 | 0.11184 | 0.11184 | 0.0 | 0.51 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.0014539 | 0.0014539 | 0.0014539 | 0.0 | 0.01 Other | | 0.3163 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134366 ave 134366 max 134366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134366 Ave neighs/atom = 1158.33 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 : 614762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614762 -19.6398 -19.6398 1.3780625 -0.48198556 0.45255355 4.1636195 -19.6398 0 614800 -19.639816 -19.639816 -0.47384032 -0.78390058 -0.48159207 -0.15602831 -19.639816 0 614900 -19.639817 -19.639817 -0.20174048 -0.22514485 -0.38766931 0.0075927049 -19.639817 0 615000 -19.639818 -19.639818 0.0083563495 -0.061951457 0.00093424783 0.086086257 -19.639818 0 615100 -19.639818 -19.639818 0.070717278 0.11459585 0.069426339 0.028129647 -19.639818 0 615200 -19.639818 -19.639818 -0.0017971175 -0.010677391 -0.0035737975 0.0088598355 -19.639818 0 615300 -19.639818 -19.639818 -0.0012190028 -0.0011020715 -0.00087955453 -0.0016753824 -19.639818 0 615400 -19.639818 -19.639818 -0.00012055248 -1.3183784e-05 -7.8756311e-05 -0.00026971734 -19.639818 0 615468 -19.639818 -19.639818 -4.43006e-08 -3.4645076e-07 6.8749184e-07 -4.7394288e-07 -19.639818 0 Loop time of 14.4359 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6398004281 -19.6398180697 -19.6398180697 Force two-norm initial, final = 0.0181886 1.10443e-07 Force max component initial, final = 0.0175126 2.06455e-08 Final line search alpha, max atom move = 0.5 1.03227e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.137 | 14.137 | 14.137 | 0.0 | 97.93 Neigh | 0.014388 | 0.014388 | 0.014388 | 0.0 | 0.10 Comm | 0.074132 | 0.074132 | 0.074132 | 0.0 | 0.51 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.01 Other | | 0.2091 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134421 ave 134421 max 134421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134421 Ave neighs/atom = 1158.8 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 : 615468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615468 -19.64032 -19.64032 -0.61931261 0.26489302 -0.20277538 -1.9200555 -19.64032 0 615500 -19.640329 -19.640329 0.012978787 0.036818744 -0.0872916 0.089409217 -19.640329 0 615600 -19.640329 -19.640329 -0.0032622489 -0.065245238 0.055182998 0.00027549307 -19.640329 0 615700 -19.64033 -19.64033 0.061511932 0.11596373 0.052165902 0.016406166 -19.64033 0 615800 -19.64033 -19.64033 -0.084221863 -0.11677935 -0.10593876 -0.029947487 -19.64033 0 615900 -19.64033 -19.64033 0.00030396359 -0.0033617453 0.0024159186 0.0018577175 -19.64033 0 616000 -19.64033 -19.64033 -0.00045394542 -0.00038806963 -0.00065711067 -0.00031665597 -19.64033 0 616100 -19.64033 -19.64033 0.00015003688 -6.2536572e-05 0.00015561014 0.00035703708 -19.64033 0 616174 -19.64033 -19.64033 -1.9182461e-08 1.6633168e-07 -8.1744541e-07 5.9356635e-07 -19.64033 0 Loop time of 14.4693 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6403204689 -19.6403300188 -19.6403300188 Force two-norm initial, final = 0.00870194 1.32291e-07 Force max component initial, final = 0.00807635 3.21891e-08 Final line search alpha, max atom move = 0.5 1.60946e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.173 | 14.173 | 14.173 | 0.0 | 97.95 Neigh | 0.010839 | 0.010839 | 0.010839 | 0.0 | 0.07 Comm | 0.073715 | 0.073715 | 0.073715 | 0.0 | 0.51 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.00 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.01 Other | | 0.2103 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134469 ave 134469 max 134469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134469 Ave neighs/atom = 1159.22 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 : 616174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616174 -19.642359 -19.642359 -2.5583196 1.0200403 -0.82285481 -7.8721443 -19.642359 0 616200 -19.6424 -19.6424 0.827879 0.96575866 1.2029464 0.31493189 -19.6424 0 616300 -19.642404 -19.642404 0.28968199 0.39354361 0.46594127 0.009561093 -19.642404 0 616400 -19.642405 -19.642405 -0.16806381 -0.094980483 -0.22158157 -0.18762937 -19.642405 0 616500 -19.642405 -19.642405 0.0096310683 -0.073829449 0.032717422 0.070005232 -19.642405 0 616600 -19.642405 -19.642405 0.0017153357 -0.042132738 -0.001853489 0.049132234 -19.642405 0 616700 -19.642405 -19.642405 0.019131779 0.016106647 0.0019853952 0.039303296 -19.642405 0 616800 -19.642405 -19.642405 0.0081158117 0.0086149828 0.007878868 0.0078535841 -19.642405 0 616900 -19.642405 -19.642405 0.0016105728 0.002148276 0.002088979 0.00059446345 -19.642405 0 617000 -19.642405 -19.642405 -0.00059760405 -0.0016455261 0.00035839737 -0.00050568342 -19.642405 0 617100 -19.642405 -19.642405 0.00030229359 0.001061307 0.00055272297 -0.00070714924 -19.642405 0 617200 -19.642405 -19.642405 -0.00023039107 0.00054393285 -0.0012196988 -1.5407221e-05 -19.642405 0 617237 -19.642405 -19.642405 -5.8909697e-06 -2.3359522e-06 -6.7478426e-06 -8.5891142e-06 -19.642405 0 Loop time of 21.7479 on 1 procs for 1063 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 = -19.6423591869 -19.6424053695 -19.6424053695 Force two-norm initial, final = 0.0341671 4.52329e-07 Force max component initial, final = 0.0331119 1.23319e-07 Final line search alpha, max atom move = 0.5 6.16594e-08 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.298 | 21.298 | 21.298 | 0.0 | 97.93 Neigh | 0.022227 | 0.022227 | 0.022227 | 0.0 | 0.10 Comm | 0.11122 | 0.11122 | 0.11122 | 0.0 | 0.51 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.0014968 | 0.0014968 | 0.0014968 | 0.0 | 0.01 Other | | 0.3146 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134469 ave 134469 max 134469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134469 Ave neighs/atom = 1159.22 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 : 617237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617237 -19.645923 -19.645923 -4.4170513 1.7418222 -1.4384221 -13.554554 -19.645923 0 617300 -19.646047 -19.646047 0.024754077 0.33705615 0.10398062 -0.36677454 -19.646047 0 617400 -19.646048 -19.646048 -0.023273777 -0.02432883 -0.079519827 0.034027327 -19.646048 0 617500 -19.646049 -19.646049 -0.0099376181 -0.06618885 -0.0065389048 0.042914901 -19.646049 0 617600 -19.646049 -19.646049 0.0014508055 -0.10354372 -0.0054856175 0.11338176 -19.646049 0 617700 -19.646049 -19.646049 -0.00048144784 -0.0014529387 0.00056302022 -0.00055442503 -19.646049 0 617800 -19.646049 -19.646049 0.0031289705 0.0079178442 -0.0010155917 0.0024846589 -19.646049 0 617900 -19.646049 -19.646049 -3.6135117e-05 -0.00013730245 5.5771669e-05 -2.6874571e-05 -19.646049 0 617943 -19.646049 -19.646049 3.2753454e-08 -3.9165307e-07 -4.0274888e-07 8.9266231e-07 -19.646049 0 Loop time of 14.4855 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6459233844 -19.6460488354 -19.6460488354 Force two-norm initial, final = 0.0587299 1.33313e-07 Force max component initial, final = 0.0570081 2.98258e-08 Final line search alpha, max atom move = 0.5 1.49129e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.138 | 14.138 | 14.138 | 0.0 | 97.60 Neigh | 0.061184 | 0.061184 | 0.061184 | 0.0 | 0.42 Comm | 0.076134 | 0.076134 | 0.076134 | 0.0 | 0.53 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.01 Other | | 0.2091 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134521 ave 134521 max 134521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134521 Ave neighs/atom = 1159.66 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 : 617943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617943 -19.651012 -19.651012 -6.2095968 2.3750806 -2.0480316 -18.955839 -19.651012 0 618000 -19.651243 -19.651243 1.3166712 -0.24588845 2.3622132 1.833689 -19.651243 0 618100 -19.651256 -19.651256 0.012768409 0.024482983 0.0014845214 0.012337721 -19.651256 0 618200 -19.651256 -19.651256 0.013502199 0.053889167 0.0040570394 -0.017439609 -19.651256 0 618300 -19.651256 -19.651256 -0.016418596 -0.07573578 0.075510095 -0.049030102 -19.651256 0 618400 -19.651256 -19.651256 -0.0021381263 -0.0028197082 -0.0010673318 -0.0025273389 -19.651256 0 618500 -19.651256 -19.651256 0.00040399785 0.00063879916 0.00072324624 -0.00015005186 -19.651256 0 618600 -19.651256 -19.651256 3.8586626e-05 2.8684977e-05 3.5748844e-05 5.1326058e-05 -19.651256 0 618654 -19.651256 -19.651256 6.568303e-07 6.436398e-07 2.6259207e-06 -1.2990696e-06 -19.651256 0 Loop time of 14.6331 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6510124383 -19.6512559372 -19.6512559372 Force two-norm initial, final = 0.0820806 5.39828e-08 Force max component initial, final = 0.0797122 1.10402e-08 Final line search alpha, max atom move = 0.5 5.52008e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.287 | 14.287 | 14.287 | 0.0 | 97.63 Neigh | 0.05536 | 0.05536 | 0.05536 | 0.0 | 0.38 Comm | 0.077219 | 0.077219 | 0.077219 | 0.0 | 0.53 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.00 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.01 Other | | 0.2122 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134504 ave 134504 max 134504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134504 Ave neighs/atom = 1159.52 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 : 618654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618654 -19.657598 -19.657598 -7.8679739 2.9887264 -2.6458359 -23.946812 -19.657598 0 618700 -19.657971 -19.657971 -0.77100611 -1.3475441 -3.7718526 2.8063784 -19.657971 0 618800 -19.657987 -19.657987 -0.061327279 -0.21158268 -0.22110077 0.24870161 -19.657987 0 618900 -19.657989 -19.657989 0.0012429184 -0.042389428 -0.1342717 0.18038989 -19.657989 0 619000 -19.657989 -19.657989 0.12753552 0.20697284 0.17316273 0.0024709857 -19.657989 0 619100 -19.65799 -19.65799 0.082490354 0.065335132 0.067006567 0.11512936 -19.65799 0 619200 -19.65799 -19.65799 0.002776349 0.0025096316 0.016405184 -0.010585768 -19.65799 0 619300 -19.65799 -19.65799 -0.059875693 -0.038811225 -0.081109728 -0.059706125 -19.65799 0 619400 -19.65799 -19.65799 9.5817999e-05 -0.0039076858 0.00231002 0.0018851198 -19.65799 0 619500 -19.65799 -19.65799 -0.00051249539 -0.00077728714 -0.00012398538 -0.00063621365 -19.65799 0 619541 -19.65799 -19.65799 4.1888927e-05 2.1543657e-05 6.3583016e-05 4.0540109e-05 -19.65799 0 Loop time of 18.0327 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6575976415 -19.6579898011 -19.6579898011 Force two-norm initial, final = 0.10369 3.51912e-07 Force max component initial, final = 0.100677 2.67248e-07 Final line search alpha, max atom move = 1 2.67248e-07 Iterations, force evaluations = 887 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.563 | 17.563 | 17.563 | 0.0 | 97.40 Neigh | 0.10875 | 0.10875 | 0.10875 | 0.0 | 0.60 Comm | 0.097165 | 0.097165 | 0.097165 | 0.0 | 0.54 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.01 Other | | 0.2622 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134500 ave 134500 max 134500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134500 Ave neighs/atom = 1159.48 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 : 619541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619541 -19.665584 -19.665584 -9.3746126 3.4274712 -3.2220678 -28.329241 -19.665584 0 619600 -19.666124 -19.666124 0.10225929 3.0326832 -3.1604017 0.43449631 -19.666124 0 619700 -19.666138 -19.666138 -0.23142863 -0.38009182 0.035125884 -0.34931996 -19.666138 0 619800 -19.666139 -19.666139 0.12647028 0.12349813 0.22915163 0.026761076 -19.666139 0 619900 -19.666139 -19.666139 -0.021107418 -0.016150895 -0.02565276 -0.0215186 -19.666139 0 620000 -19.66614 -19.66614 -0.0014640623 -0.011518811 0.011971482 -0.0048448581 -19.66614 0 620100 -19.66614 -19.66614 0.0038469659 0.00080658901 0.009635804 0.0010985048 -19.66614 0 620200 -19.66614 -19.66614 0.0018506379 0.0025062737 0.0061666969 -0.003121057 -19.66614 0 620300 -19.66614 -19.66614 -0.0011055751 -0.0015660348 -0.00057349176 -0.0011771986 -19.66614 0 620400 -19.66614 -19.66614 0.00035899291 0.00067583026 0.00050154337 -0.0001003949 -19.66614 0 620500 -19.66614 -19.66614 2.1191994e-05 9.821917e-05 -0.00016336517 0.00012872198 -19.66614 0 620600 -19.66614 -19.66614 4.168787e-05 0.00013107063 0.00011485241 -0.00012085943 -19.66614 0 620700 -19.66614 -19.66614 2.6304244e-05 1.6857931e-05 1.8136174e-05 4.3918628e-05 -19.66614 0 620800 -19.66614 -19.66614 -4.1325624e-07 -5.7858797e-07 -5.6404274e-07 -9.7138007e-08 -19.66614 0 620900 -19.66614 -19.66614 -1.1343928e-07 1.5455286e-07 1.070291e-07 -6.0189981e-07 -19.66614 0 621000 -19.66614 -19.66614 -1.6835833e-08 -2.1013091e-08 -6.5388509e-09 -2.2955557e-08 -19.66614 0 621072 -19.66614 -19.66614 5.1389779e-08 2.4029661e-08 6.5430326e-08 6.470935e-08 -19.66614 0 Loop time of 31.6109 on 1 procs for 1531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6655838684 -19.666139899 -19.666139899 Force two-norm initial, final = 0.12263 3.99967e-10 Force max component initial, final = 0.119068 2.74923e-10 Final line search alpha, max atom move = 1 2.74923e-10 Iterations, force evaluations = 1531 3059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.893 | 30.893 | 30.893 | 0.0 | 97.73 Neigh | 0.091924 | 0.091924 | 0.091924 | 0.0 | 0.29 Comm | 0.16431 | 0.16431 | 0.16431 | 0.0 | 0.52 Output | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.00 Modify | 0.0020969 | 0.0020969 | 0.0020969 | 0.0 | 0.01 Other | | 0.4589 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134572 ave 134572 max 134572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134572 Ave neighs/atom = 1160.1 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 : 621072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621072 -19.674748 -19.674748 -10.521374 3.7857053 -3.7621693 -31.587657 -19.674748 0 621100 -19.675343 -19.675343 -0.26410331 0.73943324 -0.87999934 -0.65174383 -19.675343 0 621200 -19.675449 -19.675449 0.080013675 0.047656635 0.10431845 0.088065943 -19.675449 0 621300 -19.675451 -19.675451 0.2161613 0.21093073 0.12588618 0.31166699 -19.675451 0 621400 -19.675452 -19.675452 0.021093945 -0.019318673 0.065954368 0.016646139 -19.675452 0 621500 -19.675452 -19.675452 -0.0014204457 -0.0040228583 -0.0056676966 0.0054292179 -19.675452 0 621600 -19.675452 -19.675452 0.0019357066 0.0031996032 0.0018613394 0.00074617731 -19.675452 0 621700 -19.675452 -19.675452 -0.0033803943 -0.0042965499 -0.0022325485 -0.0036120845 -19.675452 0 621800 -19.675452 -19.675452 0.0011737132 0.0016638811 0.0014425209 0.00041473752 -19.675452 0 621900 -19.675452 -19.675452 1.763111e-05 6.4420491e-06 -3.2930071e-06 4.9744288e-05 -19.675452 0 622000 -19.675452 -19.675452 -4.7545553e-06 -8.9373115e-06 -8.4875169e-06 3.1611626e-06 -19.675452 0 622100 -19.675452 -19.675452 -6.7054084e-08 -1.620998e-08 -6.564355e-08 -1.1930872e-07 -19.675452 0 622113 -19.675452 -19.675452 -2.0698245e-08 -2.3158855e-08 2.7460237e-08 -6.6396118e-08 -19.675452 0 Loop time of 21.5115 on 1 procs for 1041 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 = -19.6747482589 -19.6754516814 -19.6754516814 Force two-norm initial, final = 0.136784 5.39969e-10 Force max component initial, final = 0.132718 2.7898e-10 Final line search alpha, max atom move = 0.5 1.3949e-10 Iterations, force evaluations = 1041 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.962 | 20.962 | 20.962 | 0.0 | 97.44 Neigh | 0.12247 | 0.12247 | 0.12247 | 0.0 | 0.57 Comm | 0.11519 | 0.11519 | 0.11519 | 0.0 | 0.54 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.0014169 | 0.0014169 | 0.0014169 | 0.0 | 0.01 Other | | 0.3102 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134592 ave 134592 max 134592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134592 Ave neighs/atom = 1160.28 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 : 622113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622113 -19.684633 -19.684633 -11.120531 3.9774647 -4.1570685 -33.181989 -19.684633 0 622200 -19.6854 -19.6854 1.3097454 1.5463534 0.27177311 2.1111096 -19.6854 0 622300 -19.685419 -19.685419 0.0035257158 -0.13269834 0.22447843 -0.081202946 -19.685419 0 622400 -19.685419 -19.685419 0.052453415 0.015495217 0.090959674 0.050905354 -19.685419 0 622500 -19.685419 -19.685419 -0.085797132 0.071313555 -0.194772 -0.13393295 -19.685419 0 622600 -19.68542 -19.68542 -0.0063099079 -0.003826023 -0.019561372 0.0044576711 -19.68542 0 622700 -19.68542 -19.68542 -0.0010903525 -0.001394907 0.00099925826 -0.0028754088 -19.68542 0 622800 -19.68542 -19.68542 -0.00055700921 -0.00058425303 -0.0014155338 0.0003287592 -19.68542 0 622900 -19.68542 -19.68542 4.7527264e-05 -0.00028078821 -0.00049433985 0.00091770985 -19.68542 0 623000 -19.68542 -19.68542 2.5121711e-06 -0.00012087356 -2.8742141e-05 0.00015715222 -19.68542 0 623100 -19.68542 -19.68542 2.0556759e-07 -5.5889656e-06 1.8046475e-06 4.4010209e-06 -19.68542 0 623200 -19.68542 -19.68542 2.169913e-06 1.5825757e-06 2.7612529e-06 2.1659104e-06 -19.68542 0 623208 -19.68542 -19.68542 1.8175158e-06 3.0325628e-06 5.9503228e-07 1.8249523e-06 -19.68542 0 Loop time of 22.2724 on 1 procs for 1095 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6846328366 -19.6854195129 -19.6854195129 Force two-norm initial, final = 0.14377 1.52883e-08 Force max component initial, final = 0.139365 1.27304e-08 Final line search alpha, max atom move = 1 1.27304e-08 Iterations, force evaluations = 1095 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.656 | 21.656 | 21.656 | 0.0 | 97.23 Neigh | 0.17051 | 0.17051 | 0.17051 | 0.0 | 0.77 Comm | 0.12189 | 0.12189 | 0.12189 | 0.0 | 0.55 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.0014451 | 0.0014451 | 0.0014451 | 0.0 | 0.01 Other | | 0.3218 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134611 ave 134611 max 134611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134611 Ave neighs/atom = 1160.44 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 : 623208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623208 -19.69442 -19.69442 -10.728448 4.066317 -4.3474956 -31.904165 -19.69442 0 623300 -19.695154 -19.695154 -0.028795824 0.033046701 0.032697284 -0.15213146 -19.695154 0 623400 -19.695162 -19.695162 0.048204538 0.18670741 0.048787089 -0.090880881 -19.695162 0 623500 -19.695162 -19.695162 0.05440465 0.024724923 0.0058248589 0.13266417 -19.695162 0 623600 -19.695163 -19.695163 -0.065450144 -0.02535521 -0.090399434 -0.080595787 -19.695163 0 623700 -19.695163 -19.695163 -0.0054915258 -0.0088873795 -0.0063435138 -0.001243684 -19.695163 0 623800 -19.695163 -19.695163 -1.9319647e-05 0.0020706639 -0.0016389 -0.00048972279 -19.695163 0 623900 -19.695163 -19.695163 0.0035751435 0.0029397134 0.0046675645 0.0031181527 -19.695163 0 623953 -19.695163 -19.695163 -0.00024049706 -0.00029369739 -0.00019367635 -0.00023411744 -19.695163 0 Loop time of 15.3644 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6944202028 -19.6951626142 -19.6951626142 Force two-norm initial, final = 0.138552 2.12042e-06 Force max component initial, final = 0.133947 1.23244e-06 Final line search alpha, max atom move = 1 1.23244e-06 Iterations, force evaluations = 745 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.954 | 14.954 | 14.954 | 0.0 | 97.33 Neigh | 0.1053 | 0.1053 | 0.1053 | 0.0 | 0.69 Comm | 0.08275 | 0.08275 | 0.08275 | 0.0 | 0.54 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.01 Other | | 0.2208 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134720 ave 134720 max 134720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134720 Ave neighs/atom = 1161.38 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 : 623953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623953 -19.702826 -19.702826 -9.0100066 3.8820111 -4.1814938 -26.730537 -19.702826 0 624000 -19.703328 -19.703328 0.74591209 1.0787606 0.4350765 0.7238992 -19.703328 0 624100 -19.703362 -19.703362 -0.00012495471 -0.022791929 -0.011713517 0.034130583 -19.703362 0 624200 -19.703362 -19.703362 -0.018065853 -0.028489214 -0.017879806 -0.0078285391 -19.703362 0 624300 -19.703363 -19.703363 -0.10418948 -0.10913774 -0.058692593 -0.14473811 -19.703363 0 624400 -19.703363 -19.703363 0.0013375919 -0.012250815 -0.0047771585 0.021040749 -19.703363 0 624500 -19.703363 -19.703363 3.5035237e-05 5.2887694e-05 7.3061709e-05 -2.0843693e-05 -19.703363 0 624503 -19.703363 -19.703363 -6.9211991e-05 0.00044641504 -0.00018277474 -0.00047127627 -19.703363 0 Loop time of 11.3549 on 1 procs for 550 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7028262299 -19.7033628165 -19.7033628165 Force two-norm initial, final = 0.116709 2.916e-06 Force max component initial, final = 0.112185 1.97803e-06 Final line search alpha, max atom move = 1 1.97803e-06 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.068 | 11.068 | 11.068 | 0.0 | 97.47 Neigh | 0.063046 | 0.063046 | 0.063046 | 0.0 | 0.56 Comm | 0.060134 | 0.060134 | 0.060134 | 0.0 | 0.53 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.01 Other | | 0.1631 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134832 ave 134832 max 134832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134832 Ave neighs/atom = 1162.34 Neighbor list builds = 27 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624503 -19.708189 -19.708189 -5.6467692 3.3530672 -3.5357452 -16.757629 -19.708189 0 624600 -19.708429 -19.708429 -0.36410807 -0.40195023 -0.33830607 -0.35206793 -19.708429 0 624700 -19.708431 -19.708431 0.06295621 0.19427957 0.15285064 -0.15826157 -19.708431 0 624800 -19.708431 -19.708431 -0.054143681 -0.09201689 -0.044050484 -0.02636367 -19.708431 0 624900 -19.708431 -19.708431 0.00045449972 0.00073470452 0.00016565066 0.00046314398 -19.708431 0 625000 -19.708431 -19.708431 3.5800919e-05 -9.3580313e-05 0.00010838803 9.2595036e-05 -19.708431 0 625022 -19.708431 -19.708431 -5.3501999e-06 4.4698232e-05 -0.00016725833 0.0001065095 -19.708431 0 Loop time of 10.6491 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7081891676 -19.7084311773 -19.7084311773 Force two-norm initial, final = 0.0746524 8.56758e-07 Force max component initial, final = 0.0703093 7.01689e-07 Final line search alpha, max atom move = 1 7.01689e-07 Iterations, force evaluations = 519 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.401 | 10.401 | 10.401 | 0.0 | 97.67 Neigh | 0.038161 | 0.038161 | 0.038161 | 0.0 | 0.36 Comm | 0.055558 | 0.055558 | 0.055558 | 0.0 | 0.52 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.01 Other | | 0.1531 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134907 ave 134907 max 134907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134907 Ave neighs/atom = 1162.99 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 : 625022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625022 -19.708975 -19.708975 -0.59701191 2.5706925 -2.3390768 -2.0226514 -19.708975 0 625100 -19.709034 -19.709034 0.08370363 0.41726579 0.021541043 -0.18769594 -19.709034 0 625200 -19.709037 -19.709037 -0.041657862 0.13240181 -0.30234681 0.044971409 -19.709037 0 625300 -19.709039 -19.709039 -0.181041 0.064284733 -0.44795407 -0.15945367 -19.709039 0 625400 -19.709041 -19.709041 -0.026897954 -0.027903185 -0.023201598 -0.02958908 -19.709041 0 625500 -19.709041 -19.709041 -0.011647425 -0.023995153 0.011788272 -0.022735394 -19.709041 0 625600 -19.709041 -19.709041 -0.0052880273 0.0090305459 -0.00781704 -0.017077588 -19.709041 0 625700 -19.709041 -19.709041 -0.0015059967 -0.0042580489 -0.0028739997 0.0026140585 -19.709041 0 625722 -19.709041 -19.709041 -0.00056465354 -0.00074049313 -0.0014462672 0.0004927997 -19.709041 0 Loop time of 14.2803 on 1 procs for 700 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.708974521 -19.7090413978 -19.7090413978 Force two-norm initial, final = 0.0185991 7.41737e-06 Force max component initial, final = 0.0107838 6.06715e-06 Final line search alpha, max atom move = 1 6.06715e-06 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.983 | 13.983 | 13.983 | 0.0 | 97.92 Neigh | 0.017444 | 0.017444 | 0.017444 | 0.0 | 0.12 Comm | 0.072728 | 0.072728 | 0.072728 | 0.0 | 0.51 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.01 Other | | 0.2057 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134837 ave 134837 max 134837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134837 Ave neighs/atom = 1162.39 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 : 625722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625722 -19.704604 -19.704604 5.1900036 1.4569883 -0.80909163 14.922114 -19.704604 0 625800 -19.704797 -19.704797 0.19399013 0.31059346 0.57848139 -0.30710446 -19.704797 0 625900 -19.704802 -19.704802 -0.29717815 -0.37074313 -0.28465563 -0.23613568 -19.704802 0 626000 -19.704806 -19.704806 -0.020635956 -0.11266682 -0.18977418 0.24053314 -19.704806 0 626100 -19.70481 -19.70481 0.00093731121 0.0027079636 0.0043098629 -0.0042058929 -19.70481 0 626200 -19.70481 -19.70481 0.00079552486 0.0019653055 0.00040554789 1.5721203e-05 -19.70481 0 626300 -19.70481 -19.70481 0.002710381 0.0038583419 0.0012668262 0.0030059749 -19.70481 0 626400 -19.70481 -19.70481 7.1842092e-06 8.0302669e-06 -8.3559574e-06 2.1878318e-05 -19.70481 0 626433 -19.70481 -19.70481 -2.1382831e-09 -3.6615798e-07 9.1849883e-07 -5.5875571e-07 -19.70481 0 Loop time of 14.5729 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7046042555 -19.7048098118 -19.7048098118 Force two-norm initial, final = 0.0646173 9.21994e-09 Force max component initial, final = 0.0625958 3.85356e-09 Final line search alpha, max atom move = 0.5 1.92678e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.248 | 14.248 | 14.248 | 0.0 | 97.77 Neigh | 0.039165 | 0.039165 | 0.039165 | 0.0 | 0.27 Comm | 0.07553 | 0.07553 | 0.07553 | 0.0 | 0.52 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.01 Other | | 0.2088 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134755 ave 134755 max 134755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134755 Ave neighs/atom = 1161.68 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 : 626433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626433 -19.69592 -19.69592 10.47259 0.2094526 0.69892245 30.509396 -19.69592 0 626500 -19.696518 -19.696518 -1.5428012 1.1326116 -3.278298 -2.4827172 -19.696518 0 626600 -19.696527 -19.696527 -0.24787754 -0.21984671 0.25551539 -0.77930131 -19.696527 0 626700 -19.696528 -19.696528 0.10513335 0.16599465 0.019874632 0.12953077 -19.696528 0 626800 -19.69653 -19.69653 -0.013221156 -0.043275115 -0.014145672 0.01775732 -19.69653 0 626900 -19.69653 -19.69653 -0.0022680594 -0.0035249485 -0.00072827892 -0.0025509509 -19.69653 0 626969 -19.69653 -19.69653 0.0016014863 -0.00039183512 0.0049137775 0.00028251649 -19.69653 0 Loop time of 11.0175 on 1 procs for 536 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6959201747 -19.6965301976 -19.6965301976 Force two-norm initial, final = 0.130489 2.27435e-05 Force max component initial, final = 0.128001 2.06211e-05 Final line search alpha, max atom move = 1 2.06211e-05 Iterations, force evaluations = 536 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.714 | 10.714 | 10.714 | 0.0 | 97.25 Neigh | 0.083883 | 0.083883 | 0.083883 | 0.0 | 0.76 Comm | 0.060388 | 0.060388 | 0.060388 | 0.0 | 0.55 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.01 Other | | 0.1583 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134771 ave 134771 max 134771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134771 Ave neighs/atom = 1161.82 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 : 626969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626969 -19.684707 -19.684707 13.960101 -1.1393347 1.8103829 41.209255 -19.684707 0 627000 -19.685657 -19.685657 -0.35412473 -0.2241552 -0.40128208 -0.43693691 -19.685657 0 627100 -19.685726 -19.685726 -0.071285786 0.16479907 -0.14541856 -0.23323787 -19.685726 0 627200 -19.685727 -19.685727 0.034323069 0.059544677 0.045984993 -0.0025604632 -19.685727 0 627300 -19.685728 -19.685728 0.0043880176 -0.020395888 -0.021112851 0.054672791 -19.685728 0 627400 -19.685728 -19.685728 0.016300912 0.046593612 0.010733323 -0.0084241968 -19.685728 0 627500 -19.685728 -19.685728 -0.0022159862 -0.002121841 -0.0011618934 -0.0033642242 -19.685728 0 627600 -19.685728 -19.685728 2.8014133e-05 -0.00013557888 0.00011134078 0.0001082805 -19.685728 0 627628 -19.685728 -19.685728 9.3081246e-06 -3.2128012e-05 1.3012591e-05 4.7039795e-05 -19.685728 0 Loop time of 13.7019 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6847066753 -19.6857283089 -19.6857283089 Force two-norm initial, final = 0.176276 4.02364e-07 Force max component initial, final = 0.172943 1.97398e-07 Final line search alpha, max atom move = 1 1.97398e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.308 | 13.308 | 13.308 | 0.0 | 97.13 Neigh | 0.12137 | 0.12137 | 0.12137 | 0.0 | 0.89 Comm | 0.075354 | 0.075354 | 0.075354 | 0.0 | 0.55 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.01 Other | | 0.1958 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134734 ave 134734 max 134734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134734 Ave neighs/atom = 1161.5 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 : 627628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627628 -19.672725 -19.672725 15.48096 -2.2134807 2.3953827 46.260978 -19.672725 0 627700 -19.673936 -19.673936 -0.47330541 -0.056330252 -0.87875844 -0.48482754 -19.673936 0 627800 -19.673962 -19.673962 0.021189345 0.00609529 0.023614901 0.033857844 -19.673962 0 627900 -19.673962 -19.673962 0.0079943806 0.0030166774 0.012616704 0.0083497602 -19.673962 0 628000 -19.673962 -19.673962 -0.0015918552 -0.028959661 0.013880508 0.010303588 -19.673962 0 628100 -19.673962 -19.673962 -0.010092573 -0.011289837 -0.0097751508 -0.0092127321 -19.673962 0 628200 -19.673962 -19.673962 0.00071634696 -0.00052940914 -0.0015794143 0.0042578643 -19.673962 0 628300 -19.673962 -19.673962 -0.00039298138 0.00089419131 0.00033466066 -0.0024077961 -19.673962 0 628400 -19.673962 -19.673962 0.0025050316 0.00089501456 0.001408173 0.0052119074 -19.673962 0 628500 -19.673962 -19.673962 0.00081648279 0.0015195051 0.0016399807 -0.00071003735 -19.673962 0 628600 -19.673962 -19.673962 -9.5113791e-05 -4.5100724e-05 -3.8372903e-05 -0.00020186775 -19.673962 0 628664 -19.673962 -19.673962 7.907449e-06 2.3654827e-05 1.8999027e-05 -1.8931507e-05 -19.673962 0 Loop time of 21.2393 on 1 procs for 1036 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6727254796 -19.6739623449 -19.6739623449 Force two-norm initial, final = 0.198068 1.50416e-07 Force max component initial, final = 0.194221 9.93697e-08 Final line search alpha, max atom move = 1 9.93697e-08 Iterations, force evaluations = 1036 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.667 | 20.667 | 20.667 | 0.0 | 97.30 Neigh | 0.14942 | 0.14942 | 0.14942 | 0.0 | 0.70 Comm | 0.11509 | 0.11509 | 0.11509 | 0.0 | 0.54 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.001436 | 0.001436 | 0.001436 | 0.0 | 0.01 Other | | 0.3063 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134648 ave 134648 max 134648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134648 Ave neighs/atom = 1160.76 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 628664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628664 -19.661185 -19.661185 15.367398 -2.9452609 2.5743562 46.4731 -19.661185 0 628700 -19.662311 -19.662311 2.6475149 -6.4824887 7.9638297 6.4612037 -19.662311 0 628800 -19.662404 -19.662404 -0.073912836 -0.2867234 0.18801898 -0.12303409 -19.662404 0 628900 -19.662409 -19.662409 -0.022619341 -0.11476981 0.11458807 -0.067676291 -19.662409 0 629000 -19.66241 -19.66241 -0.015819899 0.026942779 -0.0029306155 -0.071471859 -19.66241 0 629100 -19.66241 -19.66241 0.0010230896 0.0020428135 0.0027223421 -0.0016958867 -19.66241 0 629200 -19.66241 -19.66241 0.000442577 0.0016055226 0.0016197556 -0.0018975472 -19.66241 0 629300 -19.66241 -19.66241 3.4658741e-05 5.3238308e-05 5.0532077e-05 2.0583914e-07 -19.66241 0 629370 -19.66241 -19.66241 -2.1708325e-09 7.254867e-07 -6.1468065e-07 -1.1731855e-07 -19.66241 0 Loop time of 14.4863 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6611845869 -19.6624096837 -19.6624096837 Force two-norm initial, final = 0.199188 1.06346e-08 Force max component initial, final = 0.1952 3.04901e-09 Final line search alpha, max atom move = 0.5 1.5245e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.084 | 14.084 | 14.084 | 0.0 | 97.22 Neigh | 0.11573 | 0.11573 | 0.11573 | 0.0 | 0.80 Comm | 0.07907 | 0.07907 | 0.07907 | 0.0 | 0.55 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.01 Other | | 0.2064 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134572 ave 134572 max 134572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134572 Ave neighs/atom = 1160.1 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 : 629370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629370 -19.657166 -19.657166 6.4195591 1.3747057 -1.5686268 19.452598 -19.657166 0 629400 -19.657372 -19.657372 -2.5348475 -4.0103002 -3.8003329 0.20609057 -19.657372 0 629500 -19.657392 -19.657392 0.21598677 0.42481711 0.55334638 -0.3302032 -19.657392 0 629600 -19.657393 -19.657393 0.11974287 -0.028596246 0.29640248 0.091422373 -19.657393 0 629700 -19.657393 -19.657393 -0.023623538 -0.0041833781 0.0097981639 -0.076485399 -19.657393 0 629800 -19.657393 -19.657393 -0.0021700899 -0.0052042303 0.0061107122 -0.0074167516 -19.657393 0 629900 -19.657393 -19.657393 0.0033186574 0.0020972817 0.0021766759 0.0056820146 -19.657393 0 630000 -19.657393 -19.657393 -0.0041902942 -0.0023478414 -0.0067579202 -0.003465121 -19.657393 0 630100 -19.657393 -19.657393 -0.001715398 -0.0017613106 -0.0016467928 -0.0017380905 -19.657393 0 630111 -19.657393 -19.657393 -7.1765329e-07 1.4925487e-05 2.3197385e-05 -4.0275833e-05 -19.657393 0 Loop time of 15.1255 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6571662565 -19.6573931728 -19.6573931728 Force two-norm initial, final = 0.0835564 9.81783e-07 Force max component initial, final = 0.0817446 2.93582e-07 Final line search alpha, max atom move = 0.5 1.46791e-07 Iterations, force evaluations = 741 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.783 | 14.783 | 14.783 | 0.0 | 97.74 Neigh | 0.040852 | 0.040852 | 0.040852 | 0.0 | 0.27 Comm | 0.079226 | 0.079226 | 0.079226 | 0.0 | 0.52 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.01 Other | | 0.2211 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134560 ave 134560 max 134560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134560 Ave neighs/atom = 1160 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 : 630111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630111 -19.645603 -19.645603 14.432332 -2.9700428 1.9582368 44.308803 -19.645603 0 630200 -19.646688 -19.646688 0.50011472 0.4032728 0.46760823 0.62946314 -19.646688 0 630300 -19.646699 -19.646699 -0.13112512 -0.066131598 -0.13496428 -0.19227948 -19.646699 0 630400 -19.6467 -19.6467 0.023089585 -0.093563937 0.16644688 -0.0036141889 -19.6467 0 630500 -19.6467 -19.6467 -0.020131307 -0.035513735 0.0022592768 -0.027139462 -19.6467 0 630600 -19.646701 -19.646701 -0.025370731 -0.036847687 -0.04326199 0.0039974847 -19.646701 0 630700 -19.646701 -19.646701 -0.016809268 -0.027511144 -0.0025700394 -0.020346621 -19.646701 0 630800 -19.646701 -19.646701 -0.015104738 -0.025985726 0.0033210201 -0.022649508 -19.646701 0 630900 -19.646701 -19.646701 0.000348185 0.0001622408 0.00075831194 0.00012400227 -19.646701 0 631000 -19.646701 -19.646701 1.9092658e-05 1.0428354e-05 2.3771387e-05 2.3078233e-05 -19.646701 0 631100 -19.646701 -19.646701 9.0658106e-08 -1.080803e-07 3.4587263e-08 3.4546736e-07 -19.646701 0 631110 -19.646701 -19.646701 -9.5821771e-08 -3.2061475e-07 -3.8519874e-08 7.1669311e-08 -19.646701 0 Loop time of 20.3904 on 1 procs for 999 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 = -19.645602899 -19.6467006107 -19.6467006107 Force two-norm initial, final = 0.189881 2.58783e-09 Force max component initial, final = 0.186235 1.34831e-09 Final line search alpha, max atom move = 0.5 6.74154e-10 Iterations, force evaluations = 999 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.889 | 19.889 | 19.889 | 0.0 | 97.54 Neigh | 0.097636 | 0.097636 | 0.097636 | 0.0 | 0.48 Comm | 0.10873 | 0.10873 | 0.10873 | 0.0 | 0.53 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0013266 | 0.0013266 | 0.0013266 | 0.0 | 0.01 Other | | 0.2937 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134391 ave 134391 max 134391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134391 Ave neighs/atom = 1158.54 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631110 -19.636585 -19.636585 12.513956 -3.0613702 1.7546873 38.848551 -19.636585 0 631200 -19.637424 -19.637424 -0.35285415 0.03574821 -1.6102655 0.51595484 -19.637424 0 631300 -19.637432 -19.637432 0.12755769 0.09232078 0.37469075 -0.084338453 -19.637432 0 631400 -19.637433 -19.637433 0.010895207 0.017019348 0.0021657808 0.013500492 -19.637433 0 631500 -19.637433 -19.637433 -0.0025862463 -0.003874244 -0.0011710281 -0.0027134668 -19.637433 0 631600 -19.637433 -19.637433 3.2983794e-06 3.164198e-06 7.1812076e-05 -6.5081136e-05 -19.637433 0 631700 -19.637433 -19.637433 4.1930339e-06 2.4861994e-06 -6.5069617e-06 1.6599864e-05 -19.637433 0 631800 -19.637433 -19.637433 -5.9265796e-06 -2.7838921e-06 -1.2080287e-05 -2.9155597e-06 -19.637433 0 631816 -19.637433 -19.637433 -1.5037496e-08 3.7349448e-07 -3.4711844e-07 -7.1488529e-08 -19.637433 0 Loop time of 14.2315 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6365854838 -19.6374332613 -19.6374332613 Force two-norm initial, final = 0.16665 9.76551e-09 Force max component initial, final = 0.16336 2.03545e-09 Final line search alpha, max atom move = 0.5 1.01773e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.846 | 13.846 | 13.846 | 0.0 | 97.29 Neigh | 0.10062 | 0.10062 | 0.10062 | 0.0 | 0.71 Comm | 0.078605 | 0.078605 | 0.078605 | 0.0 | 0.55 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.01 Other | | 0.2054 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134358 ave 134358 max 134358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134358 Ave neighs/atom = 1158.26 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 : 631816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631816 -19.6291 -19.6291 10.424915 -2.8425506 1.4903151 32.626981 -19.6291 0 631900 -19.629692 -19.629692 0.5070326 0.25393788 0.44778911 0.81937079 -19.629692 0 632000 -19.629705 -19.629705 -0.094625175 -0.11254578 -0.11960101 -0.051728741 -19.629705 0 632100 -19.629705 -19.629705 -0.043339257 -0.061695108 -0.031989794 -0.036332868 -19.629705 0 632200 -19.629705 -19.629705 0.079493848 0.053418715 0.2610506 -0.075987769 -19.629705 0 632300 -19.629705 -19.629705 -0.018498465 -0.027605432 -0.01590561 -0.011984354 -19.629705 0 632400 -19.629705 -19.629705 0.0015763589 0.020423801 -0.011839554 -0.0038551705 -19.629705 0 632500 -19.629705 -19.629705 0.008069267 0.0059132636 0.0096357985 0.008658739 -19.629705 0 632600 -19.629705 -19.629705 -0.0020275071 -0.0019486693 -0.0017798659 -0.002353986 -19.629705 0 632700 -19.629705 -19.629705 -0.00055107318 -0.00083740483 -0.00066264737 -0.00015316735 -19.629705 0 632800 -19.629705 -19.629705 0.00024782209 0.00042949808 0.00036215268 -4.8184485e-05 -19.629705 0 632900 -19.629705 -19.629705 -0.00010235929 0.00014110263 -6.5573685e-05 -0.00038260682 -19.629705 0 632995 -19.629705 -19.629705 -3.2097973e-08 1.9897091e-06 2.0921398e-06 -4.1781428e-06 -19.629705 0 Loop time of 24.1489 on 1 procs for 1179 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 = -19.6291003679 -19.6297054322 -19.6297054322 Force two-norm initial, final = 0.140082 7.99609e-08 Force max component initial, final = 0.137254 2.14166e-08 Final line search alpha, max atom move = 0.5 1.07083e-08 Iterations, force evaluations = 1179 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.577 | 23.577 | 23.577 | 0.0 | 97.63 Neigh | 0.0953 | 0.0953 | 0.0953 | 0.0 | 0.39 Comm | 0.1266 | 0.1266 | 0.1266 | 0.0 | 0.52 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.0015972 | 0.0015972 | 0.0015972 | 0.0 | 0.01 Other | | 0.3478 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134362 ave 134362 max 134362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134362 Ave neighs/atom = 1158.29 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632995 -19.623141 -19.623141 8.2865415 -2.4448503 1.1871968 26.117278 -19.623141 0 633000 -19.623333 -19.623333 -34.1861 -42.486271 -42.917706 -17.154324 -19.623333 0 633100 -19.623534 -19.623534 -0.27366269 -0.84270657 -0.023227307 0.044945814 -19.623534 0 633200 -19.623536 -19.623536 0.05794454 0.032521906 -0.01037114 0.15168285 -19.623536 0 633300 -19.623536 -19.623536 -0.074842311 -0.18367029 -0.065279982 0.024423341 -19.623536 0 633400 -19.623536 -19.623536 -0.044386216 -0.051008198 -0.053718759 -0.028431691 -19.623536 0 633500 -19.623536 -19.623536 -0.0080346886 -0.010407549 -0.010312793 -0.0033837238 -19.623536 0 633597 -19.623536 -19.623536 -0.00026884236 -0.00031753146 -0.00033192672 -0.0001570689 -19.623536 0 Loop time of 12.3403 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6231410921 -19.6235361023 -19.6235361023 Force two-norm initial, final = 0.11222 2.32667e-06 Force max component initial, final = 0.109908 1.39719e-06 Final line search alpha, max atom move = 1 1.39719e-06 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.029 | 12.029 | 12.029 | 0.0 | 97.48 Neigh | 0.066445 | 0.066445 | 0.066445 | 0.0 | 0.54 Comm | 0.065665 | 0.065665 | 0.065665 | 0.0 | 0.53 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.00083327 | 0.00083327 | 0.00083327 | 0.0 | 0.01 Other | | 0.1777 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134385 ave 134385 max 134385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134385 Ave neighs/atom = 1158.49 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 : 633597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633597 -19.618672 -19.618672 6.2102284 -1.9171315 0.89185096 19.655966 -19.618672 0 633600 -19.618687 -19.618687 3.466781 1.9402708 1.6740477 6.7860244 -19.618687 0 633700 -19.618897 -19.618897 -0.95055813 -0.28488069 -1.449366 -1.1174277 -19.618897 0 633800 -19.6189 -19.6189 0.096071296 -0.036895825 0.2333913 0.091718413 -19.6189 0 633900 -19.6189 -19.6189 -0.07402601 -0.050860904 -0.063565269 -0.10765186 -19.6189 0 634000 -19.618901 -19.618901 -0.18621797 -0.10649445 -0.2336119 -0.21854757 -19.618901 0 634100 -19.618901 -19.618901 0.0086291597 0.021265009 0.013612822 -0.0089903522 -19.618901 0 634200 -19.618901 -19.618901 -0.005148817 -0.00057376909 -0.0072393279 -0.007633354 -19.618901 0 634300 -19.618901 -19.618901 -0.00016216103 2.7955554e-05 0.00015958488 -0.00067402354 -19.618901 0 634400 -19.618901 -19.618901 -0.00059481022 -0.00071450003 -0.0030499909 0.0019800603 -19.618901 0 634500 -19.618901 -19.618901 0.00019845903 0.00025109095 -1.8679124e-05 0.00036296527 -19.618901 0 634600 -19.618901 -19.618901 -8.7788626e-05 -8.8537408e-05 -3.1470991e-06 -0.00017168137 -19.618901 0 634700 -19.618901 -19.618901 0.0001009425 0.0001070967 7.1163478e-05 0.00012456732 -19.618901 0 634800 -19.618901 -19.618901 1.9789677e-07 1.0599817e-06 -7.0694779e-07 2.4065641e-07 -19.618901 0 634900 -19.618901 -19.618901 -3.3509631e-07 -7.8667905e-08 -5.1831319e-07 -4.0830784e-07 -19.618901 0 635000 -19.618901 -19.618901 -1.8868046e-09 -7.9252864e-09 5.2318922e-09 -2.9670196e-09 -19.618901 0 635099 -19.618901 -19.618901 2.1125728e-09 4.774085e-09 1.6322742e-09 -6.8640832e-11 -19.618901 0 Loop time of 30.4526 on 1 procs for 1502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6186717448 -19.6189007341 -19.6189007341 Force two-norm initial, final = 0.084508 2.129e-11 Force max component initial, final = 0.0827412 2.01013e-11 Final line search alpha, max atom move = 1 2.01013e-11 Iterations, force evaluations = 1502 2998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.779 | 29.779 | 29.779 | 0.0 | 97.79 Neigh | 0.068898 | 0.068898 | 0.068898 | 0.0 | 0.23 Comm | 0.15878 | 0.15878 | 0.15878 | 0.0 | 0.52 Output | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.00 Modify | 0.0020723 | 0.0020723 | 0.0020723 | 0.0 | 0.01 Other | | 0.443 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134362 ave 134362 max 134362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134362 Ave neighs/atom = 1158.29 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 : 635099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635099 -19.615652 -19.615652 4.1655778 -1.3594815 0.59938691 13.256828 -19.615652 0 635100 -19.615657 -19.615657 -2.5113977 -3.2662233 -2.7391536 -1.5288162 -19.615657 0 635200 -19.615761 -19.615761 -0.2260296 -0.13820278 -0.29627086 -0.24361515 -19.615761 0 635300 -19.615761 -19.615761 0.031668143 0.065985236 0.037628309 -0.0086091167 -19.615761 0 635400 -19.615761 -19.615761 -0.041873918 -0.031009397 -0.053281512 -0.041330844 -19.615761 0 635500 -19.615762 -19.615762 -0.0052771337 -0.0022546173 -0.0074034048 -0.0061733791 -19.615762 0 635600 -19.615762 -19.615762 -0.00082795169 0.0014102409 -0.0018989823 -0.0019951137 -19.615762 0 635700 -19.615762 -19.615762 4.5311654e-06 5.5253684e-05 -1.3931484e-05 -2.7728704e-05 -19.615762 0 635752 -19.615762 -19.615762 -6.9003204e-06 9.9306149e-06 -8.277491e-06 -2.2354085e-05 -19.615762 0 Loop time of 13.3895 on 1 procs for 653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.615652054 -19.6157615413 -19.6157615413 Force two-norm initial, final = 0.0570584 1.08905e-07 Force max component initial, final = 0.0558166 9.41198e-08 Final line search alpha, max atom move = 1 9.41198e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.076 | 13.076 | 13.076 | 0.0 | 97.66 Neigh | 0.047412 | 0.047412 | 0.047412 | 0.0 | 0.35 Comm | 0.07058 | 0.07058 | 0.07058 | 0.0 | 0.53 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.01 Other | | 0.1946 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14248 ave 14248 max 14248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134293 ave 134293 max 134293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134293 Ave neighs/atom = 1157.7 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 : 635752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635752 -19.614051 -19.614051 2.2279926 -0.69215936 0.32469051 7.0514467 -19.614051 0 635800 -19.614085 -19.614085 -0.058187117 0.23753457 -0.0765379 -0.33555802 -19.614085 0 635900 -19.614086 -19.614086 0.042906046 -0.053980587 0.02378909 0.15890964 -19.614086 0 636000 -19.614087 -19.614087 0.018778344 0.014153789 0.10785362 -0.065672377 -19.614087 0 636100 -19.614087 -19.614087 -0.081030569 -0.13320871 -0.085156304 -0.024726693 -19.614087 0 636200 -19.614087 -19.614087 0.0022598733 0.0036908004 0.0060921313 -0.0030033117 -19.614087 0 636300 -19.614087 -19.614087 0.00077700496 -0.00046128258 -0.0011574008 0.0039496983 -19.614087 0 636400 -19.614087 -19.614087 -0.00024011531 6.6864357e-05 0.00014530501 -0.0009325153 -19.614087 0 636458 -19.614087 -19.614087 -2.2879773e-08 5.666693e-08 9.3145488e-08 -2.1845174e-07 -19.614087 0 Loop time of 14.2791 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6140512745 -19.6140874889 -19.6140874889 Force two-norm initial, final = 0.0304108 8.46797e-08 Force max component initial, final = 0.029694 2.05559e-08 Final line search alpha, max atom move = 0.5 1.02779e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.976 | 13.976 | 13.976 | 0.0 | 97.88 Neigh | 0.022312 | 0.022312 | 0.022312 | 0.0 | 0.16 Comm | 0.073448 | 0.073448 | 0.073448 | 0.0 | 0.51 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.01 Other | | 0.2056 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134285 ave 134285 max 134285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134285 Ave neighs/atom = 1157.63 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 : 636458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636458 -19.613852 -19.613852 0.28234137 -0.10587982 0.036400817 0.9165031 -19.613852 0 636500 -19.613859 -19.613859 0.007651358 0.012098295 0.075836282 -0.064980503 -19.613859 0 636600 -19.613859 -19.613859 -0.10122365 -0.073352143 -0.060967525 -0.16935128 -19.613859 0 636700 -19.613859 -19.613859 -0.012841055 -0.057575378 -0.018589834 0.037642047 -19.613859 0 636800 -19.61386 -19.61386 0.020942181 -0.0083359722 0.060047247 0.011115267 -19.61386 0 636900 -19.61386 -19.61386 0.0035488528 -0.0036515849 0.0067654482 0.0075326949 -19.61386 0 637000 -19.61386 -19.61386 -0.00040196014 0.00019091156 0.00016827508 -0.0015650671 -19.61386 0 637100 -19.61386 -19.61386 3.7187633e-06 -5.2132226e-06 1.0604635e-05 5.7648774e-06 -19.61386 0 637164 -19.61386 -19.61386 -2.377694e-09 8.6810203e-09 1.6555011e-08 -3.2369113e-08 -19.61386 0 Loop time of 14.5328 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6138522976 -19.6138597473 -19.6138597473 Force two-norm initial, final = 0.00465334 1.64797e-08 Force max component initial, final = 0.00385975 3.59694e-09 Final line search alpha, max atom move = 0.5 1.79847e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.235 | 14.235 | 14.235 | 0.0 | 97.95 Neigh | 0.010942 | 0.010942 | 0.010942 | 0.0 | 0.08 Comm | 0.074307 | 0.074307 | 0.074307 | 0.0 | 0.51 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0009656 | 0.0009656 | 0.0009656 | 0.0 | 0.01 Other | | 0.2111 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134273 ave 134273 max 134273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134273 Ave neighs/atom = 1157.53 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 : 637164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637164 -19.615053 -19.615053 -1.5309974 0.55102443 -0.2226742 -4.9213423 -19.615053 0 637200 -19.615073 -19.615073 -0.0031743181 -0.025670886 0.15194485 -0.13579692 -19.615073 0 637300 -19.615074 -19.615074 0.015369997 -0.053640277 0.002396263 0.097354004 -19.615074 0 637400 -19.615075 -19.615075 -0.058463127 0.0039206616 -0.032145732 -0.14716431 -19.615075 0 637500 -19.615075 -19.615075 0.093486037 0.072003935 0.17897038 0.029483795 -19.615075 0 637600 -19.615075 -19.615075 -0.020716756 -0.010580466 -0.012500416 -0.039069386 -19.615075 0 637700 -19.615075 -19.615075 -0.014357309 -0.024365091 -0.016034596 -0.0026722404 -19.615075 0 637800 -19.615075 -19.615075 -0.0070638867 -0.0016261784 -0.023641098 0.0040756163 -19.615075 0 637900 -19.615075 -19.615075 0.0041784414 0.0045907368 0.0041653413 0.0037792461 -19.615075 0 638000 -19.615075 -19.615075 -0.0039292309 0.0045558936 -0.0086751298 -0.0076684566 -19.615075 0 638100 -19.615075 -19.615075 -0.0033939931 -0.0011163912 -0.0032049784 -0.0058606099 -19.615075 0 638200 -19.615075 -19.615075 -0.0020390802 -0.0027660527 -0.0010508755 -0.0023003123 -19.615075 0 638227 -19.615075 -19.615075 1.4998393e-06 1.2411284e-06 2.486174e-06 7.7221548e-07 -19.615075 0 Loop time of 21.6339 on 1 procs for 1063 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 = -19.6150532407 -19.6150749233 -19.6150749233 Force two-norm initial, final = 0.0213151 3.93086e-07 Force max component initial, final = 0.0207259 8.04709e-08 Final line search alpha, max atom move = 0.5 4.02355e-08 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.193 | 21.193 | 21.193 | 0.0 | 97.96 Neigh | 0.012544 | 0.012544 | 0.012544 | 0.0 | 0.06 Comm | 0.11081 | 0.11081 | 0.11081 | 0.0 | 0.51 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.0014319 | 0.0014319 | 0.0014319 | 0.0 | 0.01 Other | | 0.3154 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134272 ave 134272 max 134272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134272 Ave neighs/atom = 1157.52 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 : 638227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638227 -19.617668 -19.617668 -3.3587556 1.1053662 -0.50750384 -10.674129 -19.617668 0 638300 -19.617744 -19.617744 0.04016509 0.082505324 -0.021463314 0.059453258 -19.617744 0 638400 -19.617746 -19.617746 0.040888306 0.051815881 0.027771335 0.043077703 -19.617746 0 638500 -19.617746 -19.617746 0.010167907 0.0069506867 0.013171532 0.010381502 -19.617746 0 638600 -19.617746 -19.617746 -3.5248529e-06 -4.6527994e-05 0.0003630879 -0.00032713446 -19.617746 0 638700 -19.617746 -19.617746 -0.0013258619 0.00061048746 -0.00072905986 -0.0038590134 -19.617746 0 638798 -19.617746 -19.617746 -0.00035546061 -0.0016252 2.9354898e-06 0.00055588273 -19.617746 0 Loop time of 11.5321 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.617667839 -19.6177459399 -19.6177459399 Force two-norm initial, final = 0.0459634 7.31375e-06 Force max component initial, final = 0.0449508 6.84305e-06 Final line search alpha, max atom move = 1 6.84305e-06 Iterations, force evaluations = 571 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.285 | 11.285 | 11.285 | 0.0 | 97.86 Neigh | 0.018635 | 0.018635 | 0.018635 | 0.0 | 0.16 Comm | 0.059949 | 0.059949 | 0.059949 | 0.0 | 0.52 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.01 Other | | 0.1673 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134236 ave 134236 max 134236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134236 Ave neighs/atom = 1157.21 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 : 638798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638798 -19.621726 -19.621726 -5.1426351 1.6001688 -0.74980016 -16.278274 -19.621726 0 638800 -19.621735 -19.621735 -1.4522004 -1.8240998 -1.851884 -0.68061724 -19.621735 0 638900 -19.621902 -19.621902 -0.15568353 -0.27198502 0.094168205 -0.28923379 -19.621902 0 639000 -19.621902 -19.621902 0.0055789498 0.0023505152 0.0084136571 0.005972677 -19.621902 0 639100 -19.621902 -19.621902 2.1538454e-05 2.0061386e-05 6.169887e-05 -1.7144895e-05 -19.621902 0 639159 -19.621902 -19.621902 4.3140401e-06 1.6100111e-05 1.3410788e-05 -1.6568778e-05 -19.621902 0 Loop time of 7.44142 on 1 procs for 361 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6217263795 -19.6219022498 -19.6219022498 Force two-norm initial, final = 0.0699987 1.12778e-07 Force max component initial, final = 0.068542 6.97651e-08 Final line search alpha, max atom move = 1 6.97651e-08 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2564 | 7.2564 | 7.2564 | 0.0 | 97.51 Neigh | 0.036992 | 0.036992 | 0.036992 | 0.0 | 0.50 Comm | 0.039596 | 0.039596 | 0.039596 | 0.0 | 0.53 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.00 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.01 Other | | 0.1078 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134357 ave 134357 max 134357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134357 Ave neighs/atom = 1158.25 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 : 639159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639159 -19.627266 -19.627266 -6.8968838 2.0276278 -1.006324 -21.711955 -19.627266 0 639200 -19.627549 -19.627549 0.31517413 0.54914448 0.13356291 0.26281498 -19.627549 0 639300 -19.627579 -19.627579 -0.063347647 -0.037012686 -0.074848978 -0.078181276 -19.627579 0 639400 -19.62758 -19.62758 0.0012613389 -0.00097170589 0.0059013694 -0.0011456469 -19.62758 0 639500 -19.62758 -19.62758 0.0031530755 0.0012757462 0.0043238841 0.0038595961 -19.62758 0 639600 -19.62758 -19.62758 -7.5793588e-05 7.5203527e-05 -9.0120946e-05 -0.00021246334 -19.62758 0 639700 -19.62758 -19.62758 9.3694536e-07 1.197514e-06 1.1889356e-06 4.2438654e-07 -19.62758 0 639800 -19.62758 -19.62758 3.085315e-09 -2.1215207e-09 -2.0025717e-09 1.3380037e-08 -19.62758 0 639821 -19.62758 -19.62758 -6.8894082e-09 -3.3170122e-09 7.6938434e-10 -1.8120597e-08 -19.62758 0 Loop time of 13.5044 on 1 procs for 662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6272662706 -19.6275801296 -19.6275801296 Force two-norm initial, final = 0.0932946 9.67128e-11 Force max component initial, final = 0.091403 7.62842e-11 Final line search alpha, max atom move = 1 7.62842e-11 Iterations, force evaluations = 662 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.129 | 13.129 | 13.129 | 0.0 | 97.22 Neigh | 0.10425 | 0.10425 | 0.10425 | 0.0 | 0.77 Comm | 0.074189 | 0.074189 | 0.074189 | 0.0 | 0.55 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.01 Other | | 0.1959 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134366 ave 134366 max 134366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134366 Ave neighs/atom = 1158.33 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639821 -19.634323 -19.634323 -8.6126798 2.3259404 -1.232186 -26.931794 -19.634323 0 639900 -19.634803 -19.634803 -0.4688585 -0.82135488 -0.26636173 -0.3188589 -19.634803 0 640000 -19.634811 -19.634811 0.0062274447 0.010815902 -0.014348846 0.022215278 -19.634811 0 640100 -19.634812 -19.634812 0.11353752 0.10683766 0.17463295 0.059141948 -19.634812 0 640200 -19.634812 -19.634812 0.037700049 0.064399487 -0.020661859 0.069362519 -19.634812 0 640300 -19.634812 -19.634812 0.035773055 0.058096416 0.067049877 -0.017827129 -19.634812 0 640400 -19.634812 -19.634812 0.0078556261 0.011424817 -0.0042732421 0.016415304 -19.634812 0 640500 -19.634812 -19.634812 0.0033686804 0.0080548507 0.0030015772 -0.00095038681 -19.634812 0 640600 -19.634812 -19.634812 0.0014392878 0.00023028695 0.0036038968 0.00048367964 -19.634812 0 640700 -19.634812 -19.634812 0.00057452181 0.00038648761 0.0013040393 3.3038524e-05 -19.634812 0 640797 -19.634812 -19.634812 -0.00044451768 -8.0039398e-05 -0.0010680009 -0.00018551276 -19.634812 0 Loop time of 19.8785 on 1 procs for 976 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6343230957 -19.6348116849 -19.6348116849 Force two-norm initial, final = 0.115627 5.18641e-06 Force max component initial, final = 0.113347 4.49352e-06 Final line search alpha, max atom move = 1 4.49352e-06 Iterations, force evaluations = 976 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.371 | 19.371 | 19.371 | 0.0 | 97.45 Neigh | 0.11214 | 0.11214 | 0.11214 | 0.0 | 0.56 Comm | 0.10677 | 0.10677 | 0.10677 | 0.0 | 0.54 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.001265 | 0.001265 | 0.001265 | 0.0 | 0.01 Other | | 0.2866 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134427 ave 134427 max 134427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134427 Ave neighs/atom = 1158.85 Neighbor list builds = 47 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640797 -19.642904 -19.642904 -10.210852 2.5233816 -1.4386958 -31.717243 -19.642904 0 640800 -19.642947 -19.642947 2.6690862 -6.0700443 -1.5265392 15.603842 -19.642947 0 640900 -19.643592 -19.643592 -0.24455965 0.12992169 -0.19291052 -0.67069012 -19.643592 0 641000 -19.643595 -19.643595 -0.031432026 -0.03941096 -0.032503647 -0.022381471 -19.643595 0 641100 -19.643595 -19.643595 0.0052718539 0.10720366 -0.048745691 -0.042642407 -19.643595 0 641200 -19.643595 -19.643595 0.0068140014 0.010281094 0.0071160452 0.0030448648 -19.643595 0 641300 -19.643595 -19.643595 -0.0014578229 -0.00066107368 -0.00048986612 -0.0032225289 -19.643595 0 641339 -19.643595 -19.643595 -0.00097825567 -0.00048765444 5.4623546e-05 -0.0025017361 -19.643595 0 Loop time of 11.0762 on 1 procs for 542 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.642903585 -19.6435952861 -19.6435952861 Force two-norm initial, final = 0.136084 1.0864e-05 Force max component initial, final = 0.133443 1.05256e-05 Final line search alpha, max atom move = 1 1.05256e-05 Iterations, force evaluations = 542 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.738 | 10.738 | 10.738 | 0.0 | 96.95 Neigh | 0.11687 | 0.11687 | 0.11687 | 0.0 | 1.06 Comm | 0.062004 | 0.062004 | 0.062004 | 0.0 | 0.56 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.01 Other | | 0.1585 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134428 ave 134428 max 134428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134428 Ave neighs/atom = 1158.86 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 : 641339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641339 -19.652949 -19.652949 -11.697097 2.4761422 -1.5725718 -35.99486 -19.652949 0 641400 -19.653827 -19.653827 0.093739601 0.82761837 -0.16889919 -0.37750038 -19.653827 0 641500 -19.653855 -19.653855 -0.032256529 -0.056007252 0.0047343247 -0.04549666 -19.653855 0 641600 -19.653855 -19.653855 -0.013305831 -0.0073502764 -0.0090611034 -0.023506112 -19.653855 0 641700 -19.653855 -19.653855 0.0018155796 -0.0052936297 0.0064749368 0.0042654317 -19.653855 0 641800 -19.653855 -19.653855 0.00073709598 0.00095403795 0.0013479838 -9.0733791e-05 -19.653855 0 641900 -19.653855 -19.653855 0.00098933753 0.0021907938 0.0019959602 -0.0012187414 -19.653855 0 642000 -19.653855 -19.653855 0.00012124139 0.00018431227 5.1771863e-05 0.00012764003 -19.653855 0 642049 -19.653855 -19.653855 5.282651e-06 -0.0001195679 2.1445519e-05 0.00011397033 -19.653855 0 Loop time of 14.4948 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6529491028 -19.6538552047 -19.6538552047 Force two-norm initial, final = 0.154281 8.53476e-07 Force max component initial, final = 0.151381 5.02596e-07 Final line search alpha, max atom move = 0.5 2.51298e-07 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.114 | 14.114 | 14.114 | 0.0 | 97.37 Neigh | 0.09225 | 0.09225 | 0.09225 | 0.0 | 0.64 Comm | 0.077899 | 0.077899 | 0.077899 | 0.0 | 0.54 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.01 Other | | 0.2091 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134551 ave 134551 max 134551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134551 Ave neighs/atom = 1159.92 Neighbor list builds = 39 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642049 -19.664269 -19.664269 -12.901098 2.170088 -1.6424439 -39.230937 -19.664269 0 642100 -19.665319 -19.665319 5.1104645 9.6314161 0.82869435 4.8712829 -19.665319 0 642200 -19.665365 -19.665365 -0.032954186 -0.04437824 -0.023128856 -0.031355461 -19.665365 0 642300 -19.665365 -19.665365 -0.010165113 -0.02064518 -0.019193654 0.0093434964 -19.665365 0 642400 -19.665365 -19.665365 0.003745439 0.0015006291 0.0050734527 0.0046622351 -19.665365 0 642500 -19.665365 -19.665365 -0.0027712389 -0.0032042527 -0.0035797081 -0.0015297558 -19.665365 0 642504 -19.665365 -19.665365 0.00036622901 0.00010145917 0.0031432749 -0.0021460471 -19.665365 0 Loop time of 9.4736 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.66426928 -19.6653653815 -19.6653653815 Force two-norm initial, final = 0.167979 1.60671e-05 Force max component initial, final = 0.164917 1.3208e-05 Final line search alpha, max atom move = 1 1.3208e-05 Iterations, force evaluations = 455 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1578 | 9.1578 | 9.1578 | 0.0 | 96.67 Neigh | 0.12712 | 0.12712 | 0.12712 | 0.0 | 1.34 Comm | 0.053623 | 0.053623 | 0.053623 | 0.0 | 0.57 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.01 Other | | 0.1343 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134586 ave 134586 max 134586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134586 Ave neighs/atom = 1160.22 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 : 642504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642504 -19.676434 -19.676434 -13.526399 1.6614742 -1.5233117 -40.717359 -19.676434 0 642600 -19.677598 -19.677598 -3.7570045 -4.1618878 -3.3699114 -3.7392144 -19.677598 0 642700 -19.677636 -19.677636 -0.0075423356 0.093404512 -0.037610948 -0.07842057 -19.677636 0 642800 -19.677636 -19.677636 0.025765777 0.0019171823 -0.031204668 0.10658482 -19.677636 0 642900 -19.677637 -19.677637 0.013472197 0.027330333 -0.0055768157 0.018663074 -19.677637 0 643000 -19.677637 -19.677637 -0.0075806119 -0.02443741 -0.037017892 0.038713467 -19.677637 0 643100 -19.677637 -19.677637 0.019809878 0.0098756501 0.032913549 0.016640436 -19.677637 0 643200 -19.677637 -19.677637 0.010394306 0.014980649 0.0083032321 0.0078990378 -19.677637 0 643300 -19.677637 -19.677637 0.00078917497 0.0042486888 0.000237538 -0.0021187019 -19.677637 0 643400 -19.677637 -19.677637 -0.002105825 -0.002578803 -0.0017789954 -0.0019596766 -19.677637 0 643500 -19.677637 -19.677637 -2.8506759e-05 -0.00025970959 -0.00016092097 0.00033511028 -19.677637 0 643600 -19.677637 -19.677637 6.5343773e-07 3.4694892e-08 -5.202725e-09 1.930821e-06 -19.677637 0 643700 -19.677637 -19.677637 3.8622855e-07 3.7297385e-07 3.7452612e-07 4.1118567e-07 -19.677637 0 643800 -19.677637 -19.677637 1.8856928e-07 3.1137606e-07 3.2014125e-07 -6.580947e-08 -19.677637 0 643900 -19.677637 -19.677637 -1.2050376e-08 2.1711098e-08 2.1925709e-08 -7.9787935e-08 -19.677637 0 643950 -19.677637 -19.677637 2.1229731e-10 3.9722592e-10 3.9813295e-10 -1.5846693e-10 -19.677637 0 Loop time of 29.8893 on 1 procs for 1446 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 = -19.6764340608 -19.6776365897 -19.6776365897 Force two-norm initial, final = 0.174181 3.01916e-11 Force max component initial, final = 0.171084 5.83645e-12 Final line search alpha, max atom move = 0.5 2.91823e-12 Iterations, force evaluations = 1446 2887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.058 | 29.058 | 29.058 | 0.0 | 97.22 Neigh | 0.23443 | 0.23443 | 0.23443 | 0.0 | 0.78 Comm | 0.16317 | 0.16317 | 0.16317 | 0.0 | 0.55 Output | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.00 Modify | 0.0019436 | 0.0019436 | 0.0019436 | 0.0 | 0.01 Other | | 0.4307 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134681 ave 134681 max 134681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134681 Ave neighs/atom = 1161.04 Neighbor list builds = 100 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643950 -19.688636 -19.688636 -13.266086 0.79652542 -1.1416052 -39.453178 -19.688636 0 644000 -19.689721 -19.689721 2.6764517 1.5325889 11.256824 -4.760058 -19.689721 0 644100 -19.689782 -19.689782 0.0093558612 -0.14285293 0.1730449 -0.0021243868 -19.689782 0 644200 -19.689783 -19.689783 -0.058095177 0.020612781 -0.14739015 -0.047508165 -19.689783 0 644300 -19.689784 -19.689784 -0.0015455758 -0.045823238 0.026877535 0.014308975 -19.689784 0 644400 -19.689785 -19.689785 -0.15956098 -0.078213516 -0.19807788 -0.20239155 -19.689785 0 644500 -19.689785 -19.689785 -0.022234069 -0.023583012 -0.010503763 -0.032615431 -19.689785 0 644600 -19.689785 -19.689785 -0.040614609 -0.06452737 -0.021566452 -0.035750005 -19.689785 0 644700 -19.689785 -19.689785 -0.0050522332 -0.012377793 -0.013404509 0.010625602 -19.689785 0 644800 -19.689785 -19.689785 0.0026958647 0.00036796033 0.0023340429 0.0053855908 -19.689785 0 644900 -19.689785 -19.689785 0.00023728219 0.00046311741 0.00031118455 -6.2455401e-05 -19.689785 0 645000 -19.689785 -19.689785 -3.5427667e-06 -3.0624756e-06 1.2462959e-06 -8.8121203e-06 -19.689785 0 645007 -19.689785 -19.689785 -1.5713795e-08 2.1506716e-08 -3.809748e-08 -3.0550623e-08 -19.689785 0 Loop time of 21.9726 on 1 procs for 1057 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 = -19.6886362189 -19.6897853593 -19.6897853593 Force two-norm initial, final = 0.168626 2.28637e-08 Force max component initial, final = 0.165691 6.59948e-09 Final line search alpha, max atom move = 0.5 3.29974e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.421 | 21.421 | 21.421 | 0.0 | 97.49 Neigh | 0.11828 | 0.11828 | 0.11828 | 0.0 | 0.54 Comm | 0.1162 | 0.1162 | 0.1162 | 0.0 | 0.53 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0014045 | 0.0014045 | 0.0014045 | 0.0 | 0.01 Other | | 0.3152 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134732 ave 134732 max 134732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134732 Ave neighs/atom = 1161.48 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645007 -19.699583 -19.699583 -11.760556 -0.43448163 -0.42286109 -34.424324 -19.699583 0 645100 -19.700465 -19.700465 -0.79502103 0.55107372 -1.1966114 -1.7395254 -19.700465 0 645200 -19.700468 -19.700468 0.13503716 0.069657095 0.23514828 0.10030609 -19.700468 0 645300 -19.700469 -19.700469 -0.0143613 -0.13275805 -0.022689597 0.11236375 -19.700469 0 645400 -19.70047 -19.70047 0.00072252705 -0.0053988976 -0.0067545641 0.014321043 -19.70047 0 645500 -19.70047 -19.70047 0.0080207502 -0.0007414754 -0.010741273 0.035544999 -19.70047 0 645600 -19.70047 -19.70047 0.0098022977 -0.013925661 -0.011337943 0.054670497 -19.70047 0 645700 -19.70047 -19.70047 0.0068993647 -0.0058960234 -0.00021202592 0.026806144 -19.70047 0 645800 -19.70047 -19.70047 0.035231327 0.041015678 0.037435301 0.027243003 -19.70047 0 645900 -19.70047 -19.70047 0.0053631342 0.0070371696 0.0060814441 0.0029707891 -19.70047 0 646000 -19.70047 -19.70047 0.00034916419 0.00074889807 0.0005799059 -0.0002813114 -19.70047 0 646078 -19.70047 -19.70047 0.00098173003 0.00065789172 0.00086324659 0.0014240518 -19.70047 0 Loop time of 22.0023 on 1 procs for 1071 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6995825952 -19.70046964 -19.70046964 Force two-norm initial, final = 0.147081 7.52678e-06 Force max component initial, final = 0.144504 5.97825e-06 Final line search alpha, max atom move = 1 5.97825e-06 Iterations, force evaluations = 1071 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.424 | 21.424 | 21.424 | 0.0 | 97.37 Neigh | 0.14319 | 0.14319 | 0.14319 | 0.0 | 0.65 Comm | 0.11812 | 0.11812 | 0.11812 | 0.0 | 0.54 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0014145 | 0.0014145 | 0.0014145 | 0.0 | 0.01 Other | | 0.3155 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134755 ave 134755 max 134755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134755 Ave neighs/atom = 1161.68 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 : 646078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646078 -19.707585 -19.707585 -8.4529009 -1.765425 0.81935335 -24.412631 -19.707585 0 646100 -19.707999 -19.707999 -0.77135403 -0.85812556 0.65661707 -2.1125536 -19.707999 0 646200 -19.708058 -19.708058 0.13829036 0.19996262 -0.051941003 0.26684947 -19.708058 0 646300 -19.708058 -19.708058 -0.055611775 -0.000927885 -0.10393494 -0.061972504 -19.708058 0 646400 -19.708059 -19.708059 -0.066311553 0.04770442 -0.036461752 -0.21017733 -19.708059 0 646500 -19.708059 -19.708059 -0.095415895 -0.028987729 -0.13835742 -0.11890253 -19.708059 0 646600 -19.70806 -19.70806 -0.031537858 -0.031687286 0.01821547 -0.081141759 -19.70806 0 646700 -19.70806 -19.70806 -0.015116622 -0.0075117388 -0.010203923 -0.027634203 -19.70806 0 646800 -19.70806 -19.70806 -0.00279461 -0.0023364124 -0.0020637742 -0.0039836433 -19.70806 0 646900 -19.70806 -19.70806 0.022664781 0.063911381 -0.003886842 0.0079698025 -19.70806 0 647000 -19.70806 -19.70806 -0.031316793 -0.021148037 -0.035782266 -0.037020076 -19.70806 0 647100 -19.70806 -19.70806 0.000995083 0.005343418 -0.0063115199 0.0039533509 -19.70806 0 647200 -19.70806 -19.70806 -0.00040121529 0.0038320605 -0.0020983413 -0.0029373651 -19.70806 0 647300 -19.70806 -19.70806 -1.9135572e-05 -0.00014518093 -4.713434e-05 0.00013490856 -19.70806 0 647400 -19.70806 -19.70806 -1.6174824e-05 -0.00013305517 0.00015340163 -6.8870935e-05 -19.70806 0 647496 -19.70806 -19.70806 4.158724e-09 4.5263319e-09 1.0412303e-07 -9.6173191e-08 -19.70806 0 Loop time of 29.1558 on 1 procs for 1418 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 = -19.7075846045 -19.7080597005 -19.7080597005 Force two-norm initial, final = 0.10474 6.93182e-09 Force max component initial, final = 0.102438 1.55646e-09 Final line search alpha, max atom move = 0.5 7.78229e-10 Iterations, force evaluations = 1418 2832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.471 | 28.471 | 28.471 | 0.0 | 97.65 Neigh | 0.11115 | 0.11115 | 0.11115 | 0.0 | 0.38 Comm | 0.15255 | 0.15255 | 0.15255 | 0.0 | 0.52 Output | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.00 Modify | 0.0019324 | 0.0019324 | 0.0019324 | 0.0 | 0.01 Other | | 0.4184 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134831 ave 134831 max 134831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134831 Ave neighs/atom = 1162.34 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 : 647496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647496 -19.711059 -19.711059 -3.6078587 -3.1724226 2.3912436 -10.042397 -19.711059 0 647500 -19.711103 -19.711103 -3.6442611 9.4197371 0.1622876 -20.514808 -19.711103 0 647600 -19.711188 -19.711188 0.2943993 0.19953893 0.11538956 0.56826942 -19.711188 0 647700 -19.71119 -19.71119 -0.078180676 -0.37882252 -0.1711377 0.3154182 -19.71119 0 647800 -19.711192 -19.711192 -0.28456671 -0.085263581 -0.44965165 -0.31878491 -19.711192 0 647900 -19.711194 -19.711194 0.00021805562 0.021478192 -0.023396196 0.0025721708 -19.711194 0 648000 -19.711194 -19.711194 -0.006920833 -0.00018143014 -0.0024757897 -0.018105279 -19.711194 0 648100 -19.711194 -19.711194 -0.01002772 -0.012333383 -0.011325331 -0.0064244445 -19.711194 0 648200 -19.711194 -19.711194 7.2826544e-05 0.0061505572 -0.0071135087 0.0011814311 -19.711194 0 648300 -19.711194 -19.711194 -2.7560127e-05 -3.3217822e-05 -1.3640041e-05 -3.5822518e-05 -19.711194 0 648334 -19.711194 -19.711194 -3.3424237e-07 1.4960569e-06 1.1879116e-06 -3.6866956e-06 -19.711194 0 Loop time of 17.3028 on 1 procs for 838 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 = -19.7110586745 -19.711194012 -19.711194012 Force two-norm initial, final = 0.0466121 3.57288e-08 Force max component initial, final = 0.0421275 1.54659e-08 Final line search alpha, max atom move = 0.5 7.73295e-09 Iterations, force evaluations = 838 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.909 | 16.909 | 16.909 | 0.0 | 97.72 Neigh | 0.054032 | 0.054032 | 0.054032 | 0.0 | 0.31 Comm | 0.089597 | 0.089597 | 0.089597 | 0.0 | 0.52 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.01 Other | | 0.2487 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134908 ave 134908 max 134908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134908 Ave neighs/atom = 1163 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 : 648334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648334 -19.709379 -19.709379 2.0255417 -4.3300598 4.0511695 6.3555155 -19.709379 0 648400 -19.70946 -19.70946 0.14897711 -0.1030365 -0.049126284 0.5990941 -19.70946 0 648500 -19.709465 -19.709465 0.10826207 0.035471892 0.15515889 0.13415544 -19.709465 0 648600 -19.709465 -19.709465 0.027579496 0.032474799 0.032883806 0.017379882 -19.709465 0 648700 -19.709466 -19.709466 -0.19247715 -0.30990513 -0.17812537 -0.08940093 -19.709466 0 648800 -19.709466 -19.709466 0.0021017705 0.005557574 -0.00041318444 0.001160922 -19.709466 0 648900 -19.709466 -19.709466 -4.3952048e-05 -0.00014435304 6.8005107e-05 -5.5508206e-05 -19.709466 0 649000 -19.709466 -19.709466 -0.00011349915 -0.0002225873 -6.1905e-05 -5.600516e-05 -19.709466 0 649040 -19.709466 -19.709466 -1.0045672e-08 1.2774993e-06 1.6085896e-06 -2.9162259e-06 -19.709466 0 Loop time of 14.4271 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7093788414 -19.7094655837 -19.7094655837 Force two-norm initial, final = 0.0375957 3.69922e-08 Force max component initial, final = 0.0266582 1.22318e-08 Final line search alpha, max atom move = 0.5 6.11592e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.102 | 14.102 | 14.102 | 0.0 | 97.75 Neigh | 0.039398 | 0.039398 | 0.039398 | 0.0 | 0.27 Comm | 0.07513 | 0.07513 | 0.07513 | 0.0 | 0.52 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.01 Other | | 0.209 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134847 ave 134847 max 134847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134847 Ave neighs/atom = 1162.47 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 : 649040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649040 -19.70333 -19.70333 7.1004581 -5.120539 5.344902 21.077011 -19.70333 0 649100 -19.703639 -19.703639 0.11100063 -0.25433813 -0.428903 1.016243 -19.703639 0 649200 -19.703646 -19.703646 -0.051329981 0.0023712001 0.060660215 -0.21702136 -19.703646 0 649300 -19.703647 -19.703647 -0.14603722 -0.1778456 -0.055054884 -0.20521117 -19.703647 0 649400 -19.703648 -19.703648 0.058966064 0.053975566 0.057924833 0.064997794 -19.703648 0 649500 -19.703649 -19.703649 -0.011743032 -0.018200782 -0.043400455 0.026372142 -19.703649 0 649600 -19.703649 -19.703649 -0.0094221514 -0.012045396 -0.01828503 0.0020639718 -19.703649 0 649700 -19.703649 -19.703649 -0.0057112476 -0.0057830839 -0.0078173382 -0.0035333206 -19.703649 0 649800 -19.703649 -19.703649 0.0012046331 0.0011812015 0.0015191076 0.00091359029 -19.703649 0 649900 -19.703649 -19.703649 -2.353864e-06 -2.2460916e-06 -1.500185e-06 -3.3153155e-06 -19.703649 0 650000 -19.703649 -19.703649 3.3854686e-07 -2.9032187e-06 1.2186115e-06 2.7002477e-06 -19.703649 0 650083 -19.703649 -19.703649 7.0660187e-08 1.3314967e-08 -6.3281615e-08 2.6194721e-07 -19.703649 0 Loop time of 21.5601 on 1 procs for 1043 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.703329912 -19.7036485544 -19.7036485544 Force two-norm initial, final = 0.095409 1.13592e-09 Force max component initial, final = 0.0884126 1.09874e-09 Final line search alpha, max atom move = 1 1.09874e-09 Iterations, force evaluations = 1043 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.087 | 21.087 | 21.087 | 0.0 | 97.81 Neigh | 0.048222 | 0.048222 | 0.048222 | 0.0 | 0.22 Comm | 0.11143 | 0.11143 | 0.11143 | 0.0 | 0.52 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.00 Modify | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.01 Other | | 0.3117 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134839 ave 134839 max 134839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134839 Ave neighs/atom = 1162.41 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 : 650083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650083 -19.694628 -19.694628 10.571006 -5.467113 6.0014582 31.178672 -19.694628 0 650100 -19.695141 -19.695141 2.497289 -1.6484859 10.890794 -1.7504411 -19.695141 0 650200 -19.695236 -19.695236 -0.011331854 0.18261229 -0.12322091 -0.09338694 -19.695236 0 650300 -19.695238 -19.695238 -0.042447818 0.11663323 -0.070532706 -0.17344398 -19.695238 0 650400 -19.695238 -19.695238 0.01348367 0.056885686 0.11287326 -0.12930793 -19.695238 0 650500 -19.695239 -19.695239 -0.0043490092 0.0212123 0.0063790641 -0.040638392 -19.695239 0 650600 -19.695239 -19.695239 0.0019067484 0.0027123567 -0.00114013 0.0041480186 -19.695239 0 650700 -19.695239 -19.695239 -0.00011701643 -0.00055755318 0.00038594085 -0.00017943695 -19.695239 0 650800 -19.695239 -19.695239 1.2535845e-05 -0.00014723658 5.4851094e-05 0.00012999302 -19.695239 0 650900 -19.695239 -19.695239 3.338221e-05 2.3344881e-05 6.2550127e-05 1.4251623e-05 -19.695239 0 651000 -19.695239 -19.695239 -1.6634904e-07 2.3730895e-08 5.1657554e-08 -5.7443556e-07 -19.695239 0 651090 -19.695239 -19.695239 -3.9832879e-08 -7.9909963e-08 -3.3536425e-08 -6.0522496e-09 -19.695239 0 Loop time of 20.673 on 1 procs for 1007 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.694628149 -19.6952388658 -19.6952388658 Force two-norm initial, final = 0.137491 5.92339e-10 Force max component initial, final = 0.130813 3.35425e-10 Final line search alpha, max atom move = 1 3.35425e-10 Iterations, force evaluations = 1007 2013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.192 | 20.192 | 20.192 | 0.0 | 97.67 Neigh | 0.074402 | 0.074402 | 0.074402 | 0.0 | 0.36 Comm | 0.10792 | 0.10792 | 0.10792 | 0.0 | 0.52 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.0013793 | 0.0013793 | 0.0013793 | 0.0 | 0.01 Other | | 0.2967 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134799 ave 134799 max 134799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134799 Ave neighs/atom = 1162.06 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651090 -19.685001 -19.685001 12.09769 -5.4546358 5.9632378 35.784468 -19.685001 0 651100 -19.685556 -19.685556 0.4617275 -3.645019 -10.004377 15.034579 -19.685556 0 651200 -19.685772 -19.685772 0.078933177 -0.16671885 0.37149729 0.032021086 -19.685772 0 651300 -19.685772 -19.685772 -0.016226996 0.11089346 -0.093680687 -0.065893756 -19.685772 0 651400 -19.685773 -19.685773 -0.083767329 -0.2059587 -0.063703226 0.018359934 -19.685773 0 651500 -19.685773 -19.685773 -0.013880584 -0.015879355 -0.026854512 0.0010921159 -19.685773 0 651600 -19.685773 -19.685773 -0.0028680859 0.01147716 -0.0058997671 -0.014181651 -19.685773 0 651700 -19.685773 -19.685773 0.027739103 0.035735821 0.025156961 0.022324528 -19.685773 0 651800 -19.685773 -19.685773 -0.00097889175 0.0023233191 -0.0030764983 -0.002183496 -19.685773 0 651900 -19.685773 -19.685773 -4.2257739e-05 0.00014061617 -0.00021977418 -4.7615206e-05 -19.685773 0 652000 -19.685773 -19.685773 -3.1328013e-06 -8.6289879e-06 -1.3134455e-05 1.2365039e-05 -19.685773 0 652100 -19.685773 -19.685773 -9.0343439e-08 -5.5350432e-07 2.7052962e-07 1.1944384e-08 -19.685773 0 652151 -19.685773 -19.685773 1.6363321e-10 -1.1581795e-09 5.7056674e-09 -4.0565883e-09 -19.685773 0 Loop time of 21.8087 on 1 procs for 1061 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 = -19.6850012559 -19.6857732007 -19.6857732007 Force two-norm initial, final = 0.156563 9.28633e-11 Force max component initial, final = 0.150182 2.39523e-11 Final line search alpha, max atom move = 0.5 1.19762e-11 Iterations, force evaluations = 1061 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.306 | 21.306 | 21.306 | 0.0 | 97.69 Neigh | 0.072996 | 0.072996 | 0.072996 | 0.0 | 0.33 Comm | 0.11385 | 0.11385 | 0.11385 | 0.0 | 0.52 Output | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.00 Modify | 0.0014751 | 0.0014751 | 0.0014751 | 0.0 | 0.01 Other | | 0.3141 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134742 ave 134742 max 134742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134742 Ave neighs/atom = 1161.57 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652151 -19.675658 -19.675658 12.066983 -5.1375561 5.4482819 35.890223 -19.675658 0 652200 -19.676385 -19.676385 0.67074638 2.3387348 -0.64664838 0.32015272 -19.676385 0 652300 -19.676421 -19.676421 -0.0043785634 -0.0068949428 -0.008362793 0.0021220456 -19.676421 0 652400 -19.676422 -19.676422 -0.0018537645 -0.001197302 -0.0036195889 -0.00074440271 -19.676422 0 652500 -19.676422 -19.676422 0.00051214896 -0.00096264848 0.0016840258 0.00081506961 -19.676422 0 652600 -19.676422 -19.676422 2.8317707e-05 0.00020831803 0.00032486366 -0.00044822856 -19.676422 0 652700 -19.676422 -19.676422 1.7997797e-06 5.6607297e-06 -3.8760397e-06 3.6146492e-06 -19.676422 0 652800 -19.676422 -19.676422 -8.6036181e-06 -2.9916834e-06 -9.8899928e-06 -1.2929178e-05 -19.676422 0 652825 -19.676422 -19.676422 -1.1128349e-06 1.2377072e-05 -1.2695502e-05 -3.020075e-06 -19.676422 0 Loop time of 13.7736 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6756578025 -19.6764215922 -19.6764215922 Force two-norm initial, final = 0.156491 7.5846e-08 Force max component initial, final = 0.150679 5.33156e-08 Final line search alpha, max atom move = 1 5.33156e-08 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.418 | 13.418 | 13.418 | 0.0 | 97.42 Neigh | 0.08195 | 0.08195 | 0.08195 | 0.0 | 0.59 Comm | 0.074013 | 0.074013 | 0.074013 | 0.0 | 0.54 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.01 Other | | 0.198 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134687 ave 134687 max 134687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134687 Ave neighs/atom = 1161.09 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652825 -19.667284 -19.667284 11.067969 -4.5276917 4.7312042 33.000394 -19.667284 0 652900 -19.667916 -19.667916 0.13355613 0.14841706 0.13038397 0.12186735 -19.667916 0 653000 -19.667923 -19.667923 -0.22738293 -0.18153072 -0.27660927 -0.2240088 -19.667923 0 653100 -19.667925 -19.667925 -0.077435726 -0.15845547 -0.27518291 0.20133121 -19.667925 0 653200 -19.667926 -19.667926 0.058509488 0.012932409 0.12177846 0.040817592 -19.667926 0 653300 -19.667926 -19.667926 0.0030287524 -0.074427509 0.089103703 -0.0055899361 -19.667926 0 653400 -19.667926 -19.667926 0.028321762 -0.011765532 0.07487612 0.021854698 -19.667926 0 653500 -19.667926 -19.667926 -0.0022826648 -0.0020919732 0.011378656 -0.016134677 -19.667926 0 653600 -19.667927 -19.667927 -0.00034045392 0.0024536629 -0.0023376045 -0.0011374201 -19.667927 0 653700 -19.667927 -19.667927 0.00020160912 0.00035749125 -1.7727665e-05 0.00026506379 -19.667927 0 653800 -19.667927 -19.667927 2.4924644e-06 7.7044491e-06 2.7583353e-06 -2.9853911e-06 -19.667927 0 653897 -19.667927 -19.667927 6.7443624e-07 4.8580191e-07 5.2159309e-07 1.0159137e-06 -19.667927 0 Loop time of 22.2196 on 1 procs for 1072 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6672842386 -19.6679265146 -19.6679265146 Force two-norm initial, final = 0.143622 5.24255e-09 Force max component initial, final = 0.138596 4.26654e-09 Final line search alpha, max atom move = 1 4.26654e-09 Iterations, force evaluations = 1072 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.692 | 21.692 | 21.692 | 0.0 | 97.62 Neigh | 0.089071 | 0.089071 | 0.089071 | 0.0 | 0.40 Comm | 0.11671 | 0.11671 | 0.11671 | 0.0 | 0.53 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0015528 | 0.0015528 | 0.0015528 | 0.0 | 0.01 Other | | 0.3201 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134639 ave 134639 max 134639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134639 Ave neighs/atom = 1160.68 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 : 653897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653897 -19.660226 -19.660226 9.3718254 -3.9160559 3.8452104 28.186322 -19.660226 0 653900 -19.660259 -19.660259 5.160546 3.1849743 2.3986264 9.8980373 -19.660259 0 654000 -19.660694 -19.660694 -0.054750329 -0.53830428 0.26944129 0.104612 -19.660694 0 654100 -19.660697 -19.660697 -0.0288237 -0.16225174 0.16735001 -0.091569374 -19.660697 0 654200 -19.660698 -19.660698 0.098625263 0.25895676 -0.12042224 0.15734127 -19.660698 0 654300 -19.660699 -19.660699 -0.019176559 0.006268282 -0.012755016 -0.051042943 -19.660699 0 654400 -19.6607 -19.6607 -1.1277622e-05 -0.00064245263 -0.00039602415 0.0010046439 -19.6607 0 654500 -19.6607 -19.6607 5.1202996e-06 0.00026806113 -0.0001349181 -0.00011778213 -19.6607 0 654600 -19.6607 -19.6607 1.2994504e-05 -5.5631617e-06 1.340944e-05 3.1137233e-05 -19.6607 0 654603 -19.6607 -19.6607 5.3298198e-09 1.2582985e-07 -1.8907945e-07 7.9239061e-08 -19.6607 0 Loop time of 14.5432 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6602264272 -19.6606995964 -19.6606995964 Force two-norm initial, final = 0.122613 2.82969e-08 Force max component initial, final = 0.118418 6.82451e-09 Final line search alpha, max atom move = 0.5 3.41226e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.194 | 14.194 | 14.194 | 0.0 | 97.60 Neigh | 0.060535 | 0.060535 | 0.060535 | 0.0 | 0.42 Comm | 0.076906 | 0.076906 | 0.076906 | 0.0 | 0.53 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.00 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.01 Other | | 0.2105 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134631 ave 134631 max 134631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134631 Ave neighs/atom = 1160.61 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 654603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654603 -19.654638 -19.654638 7.4715983 -3.0716384 2.9771335 22.5093 -19.654638 0 654700 -19.654942 -19.654942 -0.29193176 -0.50809852 0.097138392 -0.46483515 -19.654942 0 654800 -19.654943 -19.654943 0.018730185 -0.03923001 0.032526333 0.062894232 -19.654943 0 654900 -19.654944 -19.654944 0.10152098 0.15736383 -0.13917819 0.28637731 -19.654944 0 655000 -19.654945 -19.654945 0.0010997614 0.00091134442 0.0035562442 -0.0011683046 -19.654945 0 655100 -19.654945 -19.654945 -0.021408783 -0.018103794 -0.020046844 -0.026075712 -19.654945 0 655200 -19.654945 -19.654945 -0.0025817043 -0.0026602942 -0.0030533402 -0.0020314784 -19.654945 0 655300 -19.654945 -19.654945 -0.00058728488 -0.0027815068 0.0015203271 -0.00050067491 -19.654945 0 655400 -19.654945 -19.654945 4.5785644e-06 0.00010365696 -5.1300454e-05 -3.8620815e-05 -19.654945 0 655500 -19.654945 -19.654945 -1.4981816e-06 -2.9472625e-06 1.2425895e-06 -2.7898717e-06 -19.654945 0 655600 -19.654945 -19.654945 -1.5865045e-07 2.8369512e-07 -4.5962176e-07 -3.0002472e-07 -19.654945 0 655659 -19.654945 -19.654945 1.8078297e-10 1.9406667e-09 -3.1355393e-10 -1.0847639e-09 -19.654945 0 Loop time of 21.4964 on 1 procs for 1056 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6546381558 -19.6549445858 -19.6549445858 Force two-norm initial, final = 0.0978551 1.56262e-11 Force max component initial, final = 0.0945956 8.15798e-12 Final line search alpha, max atom move = 0.5 4.07899e-12 Iterations, force evaluations = 1056 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.018 | 21.018 | 21.018 | 0.0 | 97.77 Neigh | 0.054676 | 0.054676 | 0.054676 | 0.0 | 0.25 Comm | 0.11204 | 0.11204 | 0.11204 | 0.0 | 0.52 Output | 0.00035357 | 0.00035357 | 0.00035357 | 0.0 | 0.00 Modify | 0.0013957 | 0.0013957 | 0.0013957 | 0.0 | 0.01 Other | | 0.3103 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134536 ave 134536 max 134536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134536 Ave neighs/atom = 1159.79 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 : 655659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655659 -19.650578 -19.650578 5.4338266 -2.2377511 2.1247202 16.414511 -19.650578 0 655700 -19.650735 -19.650735 -0.17313227 0.31172743 -0.71098154 -0.12014272 -19.650735 0 655800 -19.650746 -19.650746 -0.0034827505 0.029919933 -0.044543636 0.0041754514 -19.650746 0 655900 -19.650746 -19.650746 8.2068445e-05 -0.0017470647 0.0012447367 0.00074853332 -19.650746 0 656000 -19.650746 -19.650746 0.00022727326 0.00033600085 0.00020828575 0.00013753318 -19.650746 0 656029 -19.650746 -19.650746 7.7440787e-07 -1.4410955e-05 1.9223807e-05 -2.4896286e-06 -19.650746 0 Loop time of 7.50973 on 1 procs for 370 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 = -19.6505784743 -19.6507463589 -19.6507463589 Force two-norm initial, final = 0.0713595 2.02693e-07 Force max component initial, final = 0.0689989 8.0821e-08 Final line search alpha, max atom move = 0.5 4.04105e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3184 | 7.3184 | 7.3184 | 0.0 | 97.45 Neigh | 0.042336 | 0.042336 | 0.042336 | 0.0 | 0.56 Comm | 0.040153 | 0.040153 | 0.040153 | 0.0 | 0.53 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.00 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.01 Other | | 0.1082 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134465 ave 134465 max 134465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134465 Ave neighs/atom = 1159.18 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 : 656029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656029 -19.648063 -19.648063 3.3684427 -1.3764184 1.3048701 10.176876 -19.648063 0 656100 -19.648131 -19.648131 0.033990111 -0.11888992 0.17164064 0.049219607 -19.648131 0 656200 -19.648132 -19.648132 0.016021954 0.0017468195 -0.025097571 0.071416613 -19.648132 0 656300 -19.648132 -19.648132 -0.010806502 0.054521478 -0.04961244 -0.037328543 -19.648132 0 656400 -19.648133 -19.648133 0.0078866571 0.0156283 0.00044215165 0.0075895193 -19.648133 0 656500 -19.648133 -19.648133 0.0064308157 0.0035322927 0.012111557 0.0036485973 -19.648133 0 656600 -19.648133 -19.648133 -0.002346687 -0.003796994 -0.0006356073 -0.0026074596 -19.648133 0 656700 -19.648133 -19.648133 -0.0013493944 -0.00048553457 -0.0019764549 -0.0015861938 -19.648133 0 656800 -19.648133 -19.648133 0.004361854 0.002263989 0.00028271845 0.010538855 -19.648133 0 656900 -19.648133 -19.648133 0.00011200003 -0.00053430133 -6.3395611e-05 0.00093369703 -19.648133 0 657000 -19.648133 -19.648133 -8.7297356e-05 -0.00035134025 -0.00015106501 0.00024051319 -19.648133 0 657100 -19.648133 -19.648133 -9.7126872e-05 -3.0304713e-05 -0.00014173893 -0.00011933697 -19.648133 0 657200 -19.648133 -19.648133 -0.00011113143 -0.00023539176 -0.00013264776 3.4645246e-05 -19.648133 0 657300 -19.648133 -19.648133 -3.9163993e-06 -6.1016368e-05 -3.2496525e-05 8.1763695e-05 -19.648133 0 657400 -19.648133 -19.648133 1.5939766e-05 1.5904299e-05 -9.9911917e-06 4.190619e-05 -19.648133 0 657437 -19.648133 -19.648133 4.007514e-09 -3.9214598e-09 2.9149911e-08 -1.3205909e-08 -19.648133 0 Loop time of 29.0754 on 1 procs for 1408 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 = -19.6480631097 -19.6481329918 -19.6481329918 Force two-norm initial, final = 0.0442804 2.69094e-08 Force max component initial, final = 0.0427865 5.25757e-09 Final line search alpha, max atom move = 0.5 2.62878e-09 Iterations, force evaluations = 1408 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.47 | 28.47 | 28.47 | 0.0 | 97.92 Neigh | 0.033344 | 0.033344 | 0.033344 | 0.0 | 0.11 Comm | 0.14874 | 0.14874 | 0.14874 | 0.0 | 0.51 Output | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.00 Modify | 0.00191 | 0.00191 | 0.00191 | 0.0 | 0.01 Other | | 0.4211 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134509 ave 134509 max 134509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134509 Ave neighs/atom = 1159.56 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657437 -19.647093 -19.647093 1.3001331 -0.52909302 0.48257254 3.9469198 -19.647093 0 657500 -19.647109 -19.647109 0.05204512 0.057004891 0.09962909 -0.00049862197 -19.647109 0 657600 -19.64711 -19.64711 0.016096114 0.01350358 0.018570668 0.016214094 -19.64711 0 657700 -19.64711 -19.64711 0.0077799831 0.010081251 -0.014275332 0.02753403 -19.64711 0 657800 -19.64711 -19.64711 0.0057335121 -0.0006998206 -0.11811037 0.13601073 -19.64711 0 657900 -19.64711 -19.64711 0.010348015 0.015627716 -0.0096449813 0.02506131 -19.64711 0 658000 -19.64711 -19.64711 -0.018335553 -0.023806822 -0.01179414 -0.019405697 -19.64711 0 658100 -19.64711 -19.64711 0.0095637118 0.018574896 0.00027774697 0.009838492 -19.64711 0 658200 -19.64711 -19.64711 0.00073317416 0.001172373 0.00047617876 0.00055097074 -19.64711 0 658300 -19.64711 -19.64711 0.00010830395 0.0001511927 -6.2926012e-05 0.00023664517 -19.64711 0 658400 -19.64711 -19.64711 -2.760161e-06 -8.7613584e-06 -1.9923519e-06 2.4732273e-06 -19.64711 0 658500 -19.64711 -19.64711 1.2086825e-08 2.0799401e-08 -4.0709652e-08 5.6170727e-08 -19.64711 0 658547 -19.64711 -19.64711 5.030049e-09 5.5965325e-09 1.1174402e-08 -1.6807876e-09 -19.64711 0 Loop time of 22.4771 on 1 procs for 1110 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6470934408 -19.6471103213 -19.6471103213 Force two-norm initial, final = 0.0173301 5.30695e-11 Force max component initial, final = 0.0165959 4.69877e-11 Final line search alpha, max atom move = 1 4.69877e-11 Iterations, force evaluations = 1110 2217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.013 | 22.013 | 22.013 | 0.0 | 97.93 Neigh | 0.018216 | 0.018216 | 0.018216 | 0.0 | 0.08 Comm | 0.11595 | 0.11595 | 0.11595 | 0.0 | 0.52 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.001457 | 0.001457 | 0.001457 | 0.0 | 0.01 Other | | 0.3285 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134482 ave 134482 max 134482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134482 Ave neighs/atom = 1159.33 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 : 658547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658547 -19.647669 -19.647669 -0.6871287 0.32955281 -0.24825294 -2.142686 -19.647669 0 658600 -19.647678 -19.647678 -0.24345727 0.0031944199 -0.5413356 -0.19223063 -19.647678 0 658700 -19.647678 -19.647678 -0.024214203 -0.017883084 -0.10895782 0.054198294 -19.647678 0 658800 -19.647678 -19.647678 -0.035098723 0.072117757 -0.085381816 -0.09203211 -19.647678 0 658900 -19.647679 -19.647679 0.16281505 0.19329406 0.30268863 -0.0075375267 -19.647679 0 659000 -19.647679 -19.647679 -0.0080106539 -0.021651838 -0.021107083 0.018726959 -19.647679 0 659100 -19.647679 -19.647679 0.002307566 -0.0024090594 -0.00085604275 0.0101878 -19.647679 0 659200 -19.647679 -19.647679 0.00097967987 -0.00075903648 0.00024773625 0.0034503398 -19.647679 0 659300 -19.647679 -19.647679 -0.0015889356 -0.0020994726 -0.0010060146 -0.0016613195 -19.647679 0 659400 -19.647679 -19.647679 7.4533386e-05 0.00023981613 3.103637e-05 -4.7252341e-05 -19.647679 0 659500 -19.647679 -19.647679 1.9796631e-07 -2.6254454e-06 2.2801659e-06 9.3917845e-07 -19.647679 0 659600 -19.647679 -19.647679 2.3265107e-08 5.2361277e-08 1.164013e-07 -9.8967253e-08 -19.647679 0 659700 -19.647679 -19.647679 1.6856788e-07 1.4279583e-07 -2.1245967e-07 5.753675e-07 -19.647679 0 659800 -19.647679 -19.647679 3.3447837e-09 -2.1655652e-08 2.5087217e-10 3.1439131e-08 -19.647679 0 659900 -19.647679 -19.647679 -5.4932822e-10 -1.3084034e-09 -1.6788472e-09 1.339266e-09 -19.647679 0 659903 -19.647679 -19.647679 1.4886631e-09 2.9949756e-09 -5.0306867e-10 1.9740822e-09 -19.647679 0 Loop time of 27.3887 on 1 procs for 1356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6476686125 -19.6476786774 -19.6476786774 Force two-norm initial, final = 0.00965761 1.5352e-11 Force max component initial, final = 0.0090099 1.25934e-11 Final line search alpha, max atom move = 1 1.25934e-11 Iterations, force evaluations = 1356 2709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.832 | 26.832 | 26.832 | 0.0 | 97.97 Neigh | 0.016076 | 0.016076 | 0.016076 | 0.0 | 0.06 Comm | 0.14089 | 0.14089 | 0.14089 | 0.0 | 0.51 Output | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.00 Modify | 0.0018268 | 0.0018268 | 0.0018268 | 0.0 | 0.01 Other | | 0.3975 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134537 ave 134537 max 134537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134537 Ave neighs/atom = 1159.8 Neighbor list builds = 7 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659903 -19.64979 -19.64979 -2.651125 1.0912855 -1.0180197 -8.0266409 -19.64979 0 660000 -19.649838 -19.649838 -0.023032182 -0.03332294 -0.011673845 -0.024099762 -19.649838 0 660100 -19.649838 -19.649838 0.011525974 -0.027467736 -0.0012070634 0.06325272 -19.649838 0 660200 -19.649838 -19.649838 0.00075183592 0.0011542483 -0.0048492686 0.0059505281 -19.649838 0 660300 -19.649838 -19.649838 0.00023608826 -0.00069142657 -0.00039176895 0.0017914603 -19.649838 0 660400 -19.649838 -19.649838 0.00013120393 5.947804e-05 0.00017605991 0.00015807384 -19.649838 0 660500 -19.649838 -19.649838 1.8014934e-07 9.4233365e-07 2.3067935e-07 -6.3256499e-07 -19.649838 0 660600 -19.649838 -19.649838 -2.6719772e-08 -2.1978872e-08 -1.6870226e-08 -4.1310218e-08 -19.649838 0 660609 -19.649838 -19.649838 -1.003002e-09 -6.5988916e-11 -3.2538165e-09 3.1079944e-10 -19.649838 0 Loop time of 14.6294 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6497895885 -19.6498379305 -19.6498379305 Force two-norm initial, final = 0.0349477 2.2511e-10 Force max component initial, final = 0.0337508 4.57652e-11 Final line search alpha, max atom move = 0.5 2.28826e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.308 | 14.308 | 14.308 | 0.0 | 97.81 Neigh | 0.033189 | 0.033189 | 0.033189 | 0.0 | 0.23 Comm | 0.075216 | 0.075216 | 0.075216 | 0.0 | 0.51 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.01 Other | | 0.2115 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134511 ave 134511 max 134511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134511 Ave neighs/atom = 1159.58 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 : 660609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660609 -19.653457 -19.653457 -4.5090143 1.9016199 -1.7482909 -13.680372 -19.653457 0 660700 -19.653585 -19.653585 0.22905549 0.16119394 0.26518449 0.26078803 -19.653585 0 660800 -19.653585 -19.653585 0.050734657 0.13841941 0.040738336 -0.026953778 -19.653585 0 660900 -19.653585 -19.653585 0.022605594 -0.012462915 0.056785392 0.023494306 -19.653585 0 661000 -19.653586 -19.653586 -0.032168268 -0.010705294 -0.038409114 -0.047390396 -19.653586 0 661100 -19.653586 -19.653586 -0.0059355419 -0.0077202014 -0.0079926173 -0.0020938069 -19.653586 0 661200 -19.653586 -19.653586 -0.001185805 -0.00016634637 3.0204282e-05 -0.0034212729 -19.653586 0 661300 -19.653586 -19.653586 -0.00019567993 -0.00017198651 -4.9370234e-05 -0.00036568306 -19.653586 0 661381 -19.653586 -19.653586 0.00037983064 -0.00040511301 0.001309173 0.00023543194 -19.653586 0 Loop time of 15.894 on 1 procs for 772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.653457452 -19.6535864186 -19.6535864186 Force two-norm initial, final = 0.0594926 5.89361e-06 Force max component initial, final = 0.0575186 5.50357e-06 Final line search alpha, max atom move = 1 5.50357e-06 Iterations, force evaluations = 772 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.543 | 15.543 | 15.543 | 0.0 | 97.79 Neigh | 0.037552 | 0.037552 | 0.037552 | 0.0 | 0.24 Comm | 0.081811 | 0.081811 | 0.081811 | 0.0 | 0.51 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.01 Other | | 0.2301 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134549 ave 134549 max 134549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134549 Ave neighs/atom = 1159.91 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 : 661381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661381 -19.658657 -19.658657 -6.2915141 2.589267 -2.4335671 -19.030242 -19.658657 0 661400 -19.658871 -19.658871 0.40480085 -0.038821348 0.29907052 0.95415338 -19.658871 0 661500 -19.658904 -19.658904 -0.013124935 0.00045932755 -0.030280031 -0.0095541028 -19.658904 0 661600 -19.658904 -19.658904 -0.054620398 0.012662698 -0.081328425 -0.095195467 -19.658904 0 661700 -19.658904 -19.658904 -0.03079296 -0.0016261824 -0.045464405 -0.045288293 -19.658904 0 661800 -19.658904 -19.658904 0.00018585036 0.00020582328 0.00046929945 -0.00011757164 -19.658904 0 661900 -19.658904 -19.658904 -0.0024668514 -0.0017936045 -0.0036426711 -0.0019642785 -19.658904 0 662000 -19.658904 -19.658904 0.0046670775 0.0046111209 0.0040592587 0.0053308528 -19.658904 0 662100 -19.658904 -19.658904 -0.0004769317 0.00045124903 -0.0026861001 0.00080405596 -19.658904 0 662200 -19.658904 -19.658904 -1.8723728e-05 6.7526345e-05 -4.4499538e-05 -7.9197993e-05 -19.658904 0 662300 -19.658904 -19.658904 -3.2001339e-06 6.5698014e-06 -1.9877766e-06 -1.4182426e-05 -19.658904 0 662400 -19.658904 -19.658904 -6.8517671e-07 -1.1330841e-06 1.1730992e-06 -2.0955452e-06 -19.658904 0 662437 -19.658904 -19.658904 -5.727793e-09 -1.161446e-07 4.4495103e-08 5.4466115e-08 -19.658904 0 Loop time of 21.6466 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6586569138 -19.6589040512 -19.6589040512 Force two-norm initial, final = 0.082687 8.2792e-10 Force max component initial, final = 0.079999 4.8812e-10 Final line search alpha, max atom move = 0.5 2.4406e-10 Iterations, force evaluations = 1056 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.154 | 21.154 | 21.154 | 0.0 | 97.73 Neigh | 0.066434 | 0.066434 | 0.066434 | 0.0 | 0.31 Comm | 0.11273 | 0.11273 | 0.11273 | 0.0 | 0.52 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.0014243 | 0.0014243 | 0.0014243 | 0.0 | 0.01 Other | | 0.3114 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134576 ave 134576 max 134576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134576 Ave neighs/atom = 1160.14 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 : 662437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662437 -19.665333 -19.665333 -7.9301923 3.2604841 -3.1684189 -23.882642 -19.665333 0 662500 -19.665718 -19.665718 -0.0082183572 0.03248175 -0.069294122 0.0121573 -19.665718 0 662600 -19.665725 -19.665725 -0.033813167 -0.14466274 -0.0067817657 0.050005003 -19.665725 0 662700 -19.665726 -19.665726 -0.019750782 0.046413771 0.0049882352 -0.11065435 -19.665726 0 662800 -19.665726 -19.665726 -0.0037449811 -0.0022209873 -0.0053680292 -0.0036459268 -19.665726 0 662900 -19.665726 -19.665726 0.00060310014 0.00058041958 0.00060422843 0.00062465242 -19.665726 0 662980 -19.665726 -19.665726 -3.3206551e-05 -0.00041767816 -6.4660391e-06 0.00032452455 -19.665726 0 Loop time of 10.9958 on 1 procs for 543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6653331739 -19.6657255788 -19.6657255788 Force two-norm initial, final = 0.103813 2.2763e-06 Force max component initial, final = 0.100375 1.75485e-06 Final line search alpha, max atom move = 1 1.75485e-06 Iterations, force evaluations = 543 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.691 | 10.691 | 10.691 | 0.0 | 97.23 Neigh | 0.085172 | 0.085172 | 0.085172 | 0.0 | 0.77 Comm | 0.060275 | 0.060275 | 0.060275 | 0.0 | 0.55 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.01 Other | | 0.1587 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134527 ave 134527 max 134527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134527 Ave neighs/atom = 1159.72 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 : 662980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662980 -19.673344 -19.673344 -9.3214709 3.8025697 -3.8344867 -27.932496 -19.673344 0 663000 -19.673817 -19.673817 -1.5104827 -2.4428351 -1.3593279 -0.72928517 -19.673817 0 663100 -19.673887 -19.673887 0.31279054 0.1664621 0.28828316 0.48362637 -19.673887 0 663200 -19.673888 -19.673888 0.15942796 0.25706213 0.099896633 0.12132511 -19.673888 0 663300 -19.673889 -19.673889 -0.0074239372 -0.044505646 -0.059335282 0.081569116 -19.673889 0 663400 -19.673889 -19.673889 0.033253263 0.052461397 0.027475188 0.019823204 -19.673889 0 663500 -19.673889 -19.673889 0.0043320614 -0.050485687 0.0056421225 0.057839749 -19.673889 0 663600 -19.673889 -19.673889 0.011164694 0.0023456149 0.016098976 0.015049492 -19.673889 0 663700 -19.673889 -19.673889 0.0057140332 0.0045354029 0.0044214471 0.0081852496 -19.673889 0 663800 -19.673889 -19.673889 0.0013640511 0.0036594063 0.002347407 -0.0019146601 -19.673889 0 663900 -19.673889 -19.673889 -0.00092678696 -0.0011011592 -0.00044782862 -0.001231373 -19.673889 0 664000 -19.673889 -19.673889 0.00015370471 0.0011068649 0.0002161429 -0.00086189367 -19.673889 0 664037 -19.673889 -19.673889 -1.3695768e-06 2.075484e-06 -2.9285679e-06 -3.2556463e-06 -19.673889 0 Loop time of 21.6234 on 1 procs for 1057 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 = -19.6733444696 -19.6738892942 -19.6738892942 Force two-norm initial, final = 0.121464 7.1366e-07 Force max component initial, final = 0.117363 1.89653e-07 Final line search alpha, max atom move = 0.5 9.48267e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.107 | 21.107 | 21.107 | 0.0 | 97.61 Neigh | 0.088438 | 0.088438 | 0.088438 | 0.0 | 0.41 Comm | 0.11367 | 0.11367 | 0.11367 | 0.0 | 0.53 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.00 Modify | 0.0014167 | 0.0014167 | 0.0014167 | 0.0 | 0.01 Other | | 0.312 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134576 ave 134576 max 134576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134576 Ave neighs/atom = 1160.14 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 : 664037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664037 -19.682388 -19.682388 -10.291549 4.2856943 -4.4747905 -30.685551 -19.682388 0 664100 -19.683026 -19.683026 0.21894628 0.64091782 -0.98458443 1.0005055 -19.683026 0 664200 -19.683048 -19.683048 -0.060268098 0.92927313 -0.21571687 -0.89436055 -19.683048 0 664300 -19.683053 -19.683053 -0.049824862 -0.24134484 -0.18314344 0.27501369 -19.683053 0 664400 -19.683055 -19.683055 -0.013750416 -0.011861491 -0.019644348 -0.0097454095 -19.683055 0 664500 -19.683056 -19.683056 0.0069849887 -0.018161849 0.011409432 0.027707383 -19.683056 0 664600 -19.683056 -19.683056 0.0303651 0.056758161 0.01677439 0.01756275 -19.683056 0 664700 -19.683056 -19.683056 -0.0030322304 0.0023443529 0.0076358897 -0.019076934 -19.683056 0 664800 -19.683056 -19.683056 -0.00071520498 -0.0043304515 -0.0013358252 0.0035206618 -19.683056 0 664900 -19.683056 -19.683056 0.0022459316 0.0033470693 0.0010384538 0.0023522718 -19.683056 0 665000 -19.683056 -19.683056 -0.00075789287 -0.0012797556 0.0024849568 -0.0034788799 -19.683056 0 665100 -19.683056 -19.683056 3.1139911e-06 0.0017848104 -0.001457188 -0.00031828046 -19.683056 0 665200 -19.683056 -19.683056 1.6542854e-07 -3.0189517e-06 4.0143342e-05 -3.6628104e-05 -19.683056 0 665300 -19.683056 -19.683056 -2.9299729e-06 -1.0997446e-06 -1.2181727e-06 -6.4720013e-06 -19.683056 0 665400 -19.683056 -19.683056 1.9252992e-07 1.1618918e-07 1.5081292e-07 3.1058765e-07 -19.683056 0 665500 -19.683056 -19.683056 -4.3660603e-08 -3.4244812e-08 -6.5131824e-08 -3.1605173e-08 -19.683056 0 665600 -19.683056 -19.683056 3.992452e-11 -1.0862624e-09 1.4054653e-09 -1.9942937e-10 -19.683056 0 665627 -19.683056 -19.683056 8.8169394e-10 1.165728e-09 -9.6057752e-10 2.4399314e-09 -19.683056 0 Loop time of 32.6407 on 1 procs for 1590 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6823879571 -19.6830564224 -19.6830564224 Force two-norm initial, final = 0.133634 1.20613e-11 Force max component initial, final = 0.128888 1.02488e-11 Final line search alpha, max atom move = 1 1.02488e-11 Iterations, force evaluations = 1590 3174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.853 | 31.853 | 31.853 | 0.0 | 97.59 Neigh | 0.14193 | 0.14193 | 0.14193 | 0.0 | 0.43 Comm | 0.1723 | 0.1723 | 0.1723 | 0.0 | 0.53 Output | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.00 Modify | 0.0020967 | 0.0020967 | 0.0020967 | 0.0 | 0.01 Other | | 0.471 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134652 ave 134652 max 134652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134652 Ave neighs/atom = 1160.79 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 : 665627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665627 -19.691883 -19.691883 -10.600008 4.5776813 -4.9688975 -31.408809 -19.691883 0 665700 -19.692577 -19.692577 1.0702088 0.94952136 1.4124171 0.8486878 -19.692577 0 665800 -19.692593 -19.692593 -0.097476117 -0.066850387 -0.028160289 -0.19741768 -19.692593 0 665900 -19.692593 -19.692593 0.03694903 -0.021241226 0.085145205 0.046943112 -19.692593 0 666000 -19.692593 -19.692593 -0.0020774993 -0.016492448 -0.00021209266 0.010472043 -19.692593 0 666100 -19.692593 -19.692593 -0.00029510889 -0.00056828051 -0.0012894817 0.00097243555 -19.692593 0 666200 -19.692593 -19.692593 -1.429313e-05 -2.7422532e-05 -0.00011649519 0.00010103833 -19.692593 0 666300 -19.692593 -19.692593 8.3972143e-07 -1.1062636e-05 -1.2647153e-05 2.6228952e-05 -19.692593 0 666339 -19.692593 -19.692593 9.5574247e-06 9.1091585e-06 9.9963756e-06 9.5667399e-06 -19.692593 0 Loop time of 14.4861 on 1 procs for 712 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 = -19.6918828357 -19.692593025 -19.692593025 Force two-norm initial, final = 0.137119 1.0695e-07 Force max component initial, final = 0.131879 4.19608e-08 Final line search alpha, max atom move = 0.5 2.09804e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.087 | 14.087 | 14.087 | 0.0 | 97.25 Neigh | 0.10943 | 0.10943 | 0.10943 | 0.0 | 0.76 Comm | 0.079078 | 0.079078 | 0.079078 | 0.0 | 0.55 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.01 Other | | 0.2092 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134674 ave 134674 max 134674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134674 Ave neighs/atom = 1160.98 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 : 666339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666339 -19.700841 -19.700841 -9.7752797 4.755378 -5.171663 -28.909554 -19.700841 0 666400 -19.701429 -19.701429 1.5873119 2.3325503 -0.57344959 3.0028348 -19.701429 0 666500 -19.701448 -19.701448 0.070548366 0.4694908 -0.14525019 -0.11259551 -19.701448 0 666600 -19.701449 -19.701449 -0.32321422 -0.22166098 -0.32247621 -0.42550546 -19.701449 0 666700 -19.701452 -19.701452 -0.39768136 -0.5077892 0.12636723 -0.81162212 -19.701452 0 666800 -19.701455 -19.701455 0.022098965 0.047713268 0.019625528 -0.0010419013 -19.701455 0 666900 -19.701455 -19.701455 -0.00022205399 -0.00098424997 0.0016598154 -0.0013417274 -19.701455 0 667000 -19.701455 -19.701455 -3.1512661e-05 0.0002236023 -6.9922074e-05 -0.00024821821 -19.701455 0 667100 -19.701455 -19.701455 7.9647953e-05 4.3187163e-05 -1.3022818e-06 0.00019705898 -19.701455 0 667200 -19.701455 -19.701455 -9.1840136e-06 -3.5214141e-05 -8.6673173e-05 9.4335273e-05 -19.701455 0 667300 -19.701455 -19.701455 -1.888851e-05 -2.1289585e-05 -3.0094999e-05 -5.2809476e-06 -19.701455 0 667396 -19.701455 -19.701455 -1.2983334e-07 -1.1660535e-07 -1.6987562e-07 -1.0301904e-07 -19.701455 0 Loop time of 21.7117 on 1 procs for 1057 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 = -19.7008411541 -19.7014546644 -19.7014546644 Force two-norm initial, final = 0.126964 3.37321e-08 Force max component initial, final = 0.121341 7.98742e-09 Final line search alpha, max atom move = 0.5 3.99371e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.178 | 21.178 | 21.178 | 0.0 | 97.54 Neigh | 0.10592 | 0.10592 | 0.10592 | 0.0 | 0.49 Comm | 0.11514 | 0.11514 | 0.11514 | 0.0 | 0.53 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.0014639 | 0.0014639 | 0.0014639 | 0.0 | 0.01 Other | | 0.3112 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134740 ave 134740 max 134740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134740 Ave neighs/atom = 1161.55 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 : 667396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667396 -19.707809 -19.707809 -7.4163646 4.7422355 -4.9834589 -22.00787 -19.707809 0 667400 -19.707905 -19.707905 -4.7336544 1.2814393 15.390274 -30.872677 -19.707905 0 667500 -19.708178 -19.708178 -0.15725647 -0.76477642 0.39797026 -0.10496326 -19.708178 0 667600 -19.708184 -19.708184 -0.078308968 -0.20651588 0.021040512 -0.049451534 -19.708184 0 667700 -19.708185 -19.708185 -0.041516004 -0.019558235 -0.062698341 -0.042291437 -19.708185 0 667800 -19.708185 -19.708185 -0.033476136 -0.037415538 -0.036458961 -0.026553907 -19.708185 0 667900 -19.708185 -19.708185 -0.016425189 -0.050646598 0.029021621 -0.02765059 -19.708185 0 668000 -19.708185 -19.708185 0.00074744377 -0.013161576 0.021209775 -0.0058058673 -19.708185 0 668100 -19.708185 -19.708185 -0.00022384092 0.0016491466 0.0071656696 -0.009486339 -19.708185 0 668104 -19.708185 -19.708185 -0.0043920168 -0.0038112921 -0.0046561045 -0.0047086539 -19.708185 0 Loop time of 14.6296 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7078093126 -19.708185249 -19.708185249 Force two-norm initial, final = 0.0984237 3.22752e-05 Force max component initial, final = 0.0923435 1.97584e-05 Final line search alpha, max atom move = 1 1.97584e-05 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.247 | 14.247 | 14.247 | 0.0 | 97.39 Neigh | 0.092875 | 0.092875 | 0.092875 | 0.0 | 0.63 Comm | 0.078171 | 0.078171 | 0.078171 | 0.0 | 0.53 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.00 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.01 Other | | 0.2098 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134828 ave 134828 max 134828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134828 Ave neighs/atom = 1162.31 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 : 668104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668104 -19.711088 -19.711088 -3.3281722 4.3435643 -4.2495022 -10.078579 -19.711088 0 668200 -19.71121 -19.71121 -0.17598998 -0.5487609 -0.75910974 0.7799007 -19.71121 0 668300 -19.711212 -19.711212 0.04757608 -0.0017672572 -0.074477011 0.21897251 -19.711212 0 668400 -19.711213 -19.711213 0.0042624267 -0.0064650388 0.043824829 -0.02457251 -19.711213 0 668500 -19.711213 -19.711213 -0.00010513773 0.012469039 -0.01373027 0.00094581847 -19.711213 0 668600 -19.711213 -19.711213 0.0074104726 0.0089663228 0.006649615 0.00661548 -19.711213 0 668683 -19.711213 -19.711213 -0.00047962932 0.00082260743 -0.001734914 -0.00052658139 -19.711213 0 Loop time of 11.7427 on 1 procs for 579 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7110884418 -19.711213226 -19.711213226 Force two-norm initial, final = 0.0504661 8.79801e-06 Force max component initial, final = 0.042279 7.27777e-06 Final line search alpha, max atom move = 1 7.27777e-06 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.457 | 11.457 | 11.457 | 0.0 | 97.57 Neigh | 0.052295 | 0.052295 | 0.052295 | 0.0 | 0.45 Comm | 0.062315 | 0.062315 | 0.062315 | 0.0 | 0.53 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.01 Other | | 0.17 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134867 ave 134867 max 134867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134867 Ave neighs/atom = 1162.65 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 : 668683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668683 -19.709396 -19.709396 2.1704251 3.5329827 -2.912401 5.8906936 -19.709396 0 668700 -19.709468 -19.709468 -2.5030027 1.6114027 -4.0220384 -5.0983725 -19.709468 0 668800 -19.709484 -19.709484 0.076031202 0.051513376 0.076559046 0.10002118 -19.709484 0 668900 -19.709485 -19.709485 0.025858576 0.04345804 0.012039742 0.022077945 -19.709485 0 669000 -19.709486 -19.709486 -0.021683736 -0.078469128 -0.0039180247 0.017335946 -19.709486 0 669100 -19.709486 -19.709486 0.016812492 0.0095560887 0.013387186 0.0274942 -19.709486 0 669200 -19.709486 -19.709486 0.0070530249 0.006887884 0.0055456409 0.0087255497 -19.709486 0 669300 -19.709486 -19.709486 0.0041476038 0.0028452217 0.0036715389 0.0059260508 -19.709486 0 669392 -19.709486 -19.709486 7.0693882e-07 -1.9382772e-05 -1.070046e-05 3.2204048e-05 -19.709486 0 Loop time of 14.4043 on 1 procs for 709 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 = -19.7093962599 -19.7094862393 -19.7094862393 Force two-norm initial, final = 0.0326748 9.29652e-07 Force max component initial, final = 0.0247086 1.92273e-07 Final line search alpha, max atom move = 0.5 9.61365e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.096 | 14.096 | 14.096 | 0.0 | 97.86 Neigh | 0.023687 | 0.023687 | 0.023687 | 0.0 | 0.16 Comm | 0.074795 | 0.074795 | 0.074795 | 0.0 | 0.52 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.00 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.01 Other | | 0.2085 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134813 ave 134813 max 134813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134813 Ave neighs/atom = 1162.18 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 : 669392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669392 -19.702675 -19.702675 8.0142457 2.3549797 -1.3164584 23.004216 -19.702675 0 669400 -19.702941 -19.702941 -0.99437412 -0.78787303 -0.93448802 -1.2607613 -19.702941 0 669500 -19.703054 -19.703054 -0.04035136 0.47365305 0.013391745 -0.60809888 -19.703054 0 669600 -19.70306 -19.70306 -0.020486373 -0.16270548 -0.32331683 0.4245632 -19.70306 0 669700 -19.703062 -19.703062 0.30799999 0.69384398 0.12968526 0.10047073 -19.703062 0 669800 -19.703064 -19.703064 0.0038842074 0.017414794 -0.012878653 0.0071164814 -19.703064 0 669900 -19.703064 -19.703064 -0.00033602406 0.0021588967 0.0014401402 -0.004607109 -19.703064 0 670000 -19.703064 -19.703064 -0.010223754 -0.0022881617 -0.0040101785 -0.024372923 -19.703064 0 670040 -19.703064 -19.703064 0.00043310901 -0.00019284347 -0.00033101627 0.0018231868 -19.703064 0 Loop time of 13.2 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7026749596 -19.7030644828 -19.7030644828 Force two-norm initial, final = 0.099199 7.87893e-06 Force max component initial, final = 0.0964972 7.64743e-06 Final line search alpha, max atom move = 1 7.64743e-06 Iterations, force evaluations = 648 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.873 | 12.873 | 12.873 | 0.0 | 97.52 Neigh | 0.065589 | 0.065589 | 0.065589 | 0.0 | 0.50 Comm | 0.070127 | 0.070127 | 0.070127 | 0.0 | 0.53 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.01 Other | | 0.1902 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134759 ave 134759 max 134759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134759 Ave neighs/atom = 1161.72 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670040 -19.69223 -19.69223 12.792918 0.9344911 0.19572876 37.248533 -19.69223 0 670100 -19.69306 -19.69306 1.2120914 1.5764801 1.3271531 0.73264087 -19.69306 0 670200 -19.693096 -19.693096 -0.025531745 -0.043812277 -0.029919707 -0.0028632509 -19.693096 0 670300 -19.693097 -19.693097 -0.0045827003 0.0055023111 -0.0017136265 -0.017536786 -19.693097 0 670400 -19.693097 -19.693097 0.00098535328 0.0046234222 -0.0027194092 0.0010520468 -19.693097 0 670500 -19.693097 -19.693097 0.0014424389 0.014548791 5.4673138e-05 -0.010276148 -19.693097 0 670600 -19.693097 -19.693097 6.096895e-06 -3.9131781e-05 2.2455274e-06 5.5176939e-05 -19.693097 0 670700 -19.693097 -19.693097 2.805073e-06 4.49049e-05 -2.5910848e-05 -1.0578833e-05 -19.693097 0 670751 -19.693097 -19.693097 7.2550044e-09 -3.2175932e-07 -9.8972403e-07 1.3332484e-06 -19.693097 0 Loop time of 14.5665 on 1 procs for 711 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 = -19.6922300231 -19.6930966526 -19.6930966526 Force two-norm initial, final = 0.159233 1.16957e-08 Force max component initial, final = 0.156284 5.59351e-09 Final line search alpha, max atom move = 0.5 2.79676e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.145 | 14.145 | 14.145 | 0.0 | 97.11 Neigh | 0.13036 | 0.13036 | 0.13036 | 0.0 | 0.89 Comm | 0.08028 | 0.08028 | 0.08028 | 0.0 | 0.55 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.01 Other | | 0.2094 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134727 ave 134727 max 134727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134727 Ave neighs/atom = 1161.44 Neighbor list builds = 55 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670751 -19.679963 -19.679963 15.547379 -0.57855378 1.2289263 45.991766 -19.679963 0 670800 -19.681149 -19.681149 -0.013374645 0.79153894 0.25533429 -1.0869972 -19.681149 0 670900 -19.681207 -19.681207 0.34548804 0.00799633 0.58042616 0.44804163 -19.681207 0 671000 -19.681207 -19.681207 -0.10725104 -0.30480128 0.13155674 -0.14850859 -19.681207 0 671100 -19.681208 -19.681208 0.017143745 0.03244039 0.030516361 -0.011525518 -19.681208 0 671200 -19.681208 -19.681208 -0.025313917 -0.0027620648 -0.10152506 0.028345372 -19.681208 0 671300 -19.681208 -19.681208 -0.00088835229 -0.0024909592 -0.00073127633 0.00055717871 -19.681208 0 671400 -19.681208 -19.681208 -0.00012349136 -0.00018806516 -0.00015022694 -3.2181976e-05 -19.681208 0 671462 -19.681208 -19.681208 -2.8786415e-08 3.9192764e-05 -2.4480095e-05 -1.4799028e-05 -19.681208 0 Loop time of 14.7502 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6799634668 -19.6812077695 -19.6812077695 Force two-norm initial, final = 0.196546 3.07885e-07 Force max component initial, final = 0.193038 1.64595e-07 Final line search alpha, max atom move = 0.5 8.22974e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.334 | 14.334 | 14.334 | 0.0 | 97.18 Neigh | 0.12449 | 0.12449 | 0.12449 | 0.0 | 0.84 Comm | 0.080612 | 0.080612 | 0.080612 | 0.0 | 0.55 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.01 Other | | 0.2103 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134711 ave 134711 max 134711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134711 Ave neighs/atom = 1161.3 Neighbor list builds = 53 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 : 671462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671462 -19.667478 -19.667478 16.42914 -1.7762466 1.8158261 49.247841 -19.667478 0 671500 -19.668777 -19.668777 -0.71318057 -1.1605261 -0.36444782 -0.6145678 -19.668777 0 671600 -19.668857 -19.668857 -0.068487946 -0.13313294 -0.20464342 0.13231252 -19.668857 0 671700 -19.668858 -19.668858 0.015529752 0.071263791 -0.0007653154 -0.023909219 -19.668858 0 671800 -19.668858 -19.668858 0.005923155 -0.012599817 0.028423615 0.0019456675 -19.668858 0 671900 -19.668858 -19.668858 0.00087986046 0.016620903 0.02174046 -0.035721781 -19.668858 0 672000 -19.668858 -19.668858 0.0062892994 0.0077713039 0.022516728 -0.011420133 -19.668858 0 672100 -19.668858 -19.668858 0.0044987605 0.0061453906 0.0080227967 -0.00067190578 -19.668858 0 672200 -19.668858 -19.668858 0.00095207299 0.00071100641 0.002049759 9.545362e-05 -19.668858 0 672300 -19.668858 -19.668858 -1.8403005e-06 -2.3839537e-05 -0.00012766071 0.00014597935 -19.668858 0 672305 -19.668858 -19.668858 -0.00029069085 -0.00020148281 -0.00012039343 -0.0005501963 -19.668858 0 Loop time of 17.5223 on 1 procs for 843 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6674776686 -19.6688579326 -19.6688579326 Force two-norm initial, final = 0.210623 2.52354e-06 Force max component initial, final = 0.206797 2.31019e-06 Final line search alpha, max atom move = 1 2.31019e-06 Iterations, force evaluations = 843 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.023 | 17.023 | 17.023 | 0.0 | 97.15 Neigh | 0.15253 | 0.15253 | 0.15253 | 0.0 | 0.87 Comm | 0.095366 | 0.095366 | 0.095366 | 0.0 | 0.54 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.01 Other | | 0.2497 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134604 ave 134604 max 134604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134604 Ave neighs/atom = 1160.38 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 : 672305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672305 -19.655764 -19.655764 15.845318 -2.5918873 2.0010961 48.126746 -19.655764 0 672400 -19.65705 -19.65705 -1.5120794 0.29190478 -1.1282174 -3.6999256 -19.65705 0 672500 -19.657062 -19.657062 -0.011935081 0.02929168 0.016800272 -0.081897196 -19.657062 0 672600 -19.657062 -19.657062 -0.00047057893 0.055650979 -0.010821794 -0.046240921 -19.657062 0 672700 -19.657062 -19.657062 -0.023641868 -0.01147869 0.010762362 -0.070209275 -19.657062 0 672800 -19.657062 -19.657062 0.00020946774 -0.01725511 0.0040774707 0.013806043 -19.657062 0 672887 -19.657062 -19.657062 0.0009645349 0.0016904547 0.00032839056 0.00087475948 -19.657062 0 Loop time of 12.0821 on 1 procs for 582 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6557638111 -19.6570618308 -19.6570618308 Force two-norm initial, final = 0.206035 8.14945e-06 Force max component initial, final = 0.202188 7.10602e-06 Final line search alpha, max atom move = 1 7.10602e-06 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.745 | 11.745 | 11.745 | 0.0 | 97.21 Neigh | 0.098186 | 0.098186 | 0.098186 | 0.0 | 0.81 Comm | 0.065371 | 0.065371 | 0.065371 | 0.0 | 0.54 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.01 Other | | 0.1729 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134560 ave 134560 max 134560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134560 Ave neighs/atom = 1160 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672887 -19.652362 -19.652362 5.7898899 1.2716738 -1.5536668 17.651663 -19.652362 0 672900 -19.652511 -19.652511 0.3678289 0.17387713 0.15410515 0.77550442 -19.652511 0 673000 -19.652548 -19.652548 0.04330622 0.12108327 -0.11137049 0.12020587 -19.652548 0 673100 -19.652548 -19.652548 -0.022502265 -0.065926655 0.016051985 -0.017632125 -19.652548 0 673200 -19.652549 -19.652549 -0.019847346 0.0083173825 -0.039660183 -0.028199238 -19.652549 0 673300 -19.652549 -19.652549 -0.017646806 -0.02287969 -0.013645241 -0.016415488 -19.652549 0 673400 -19.652549 -19.652549 -0.0019977823 -0.0035274536 0.0019920159 -0.0044579094 -19.652549 0 673500 -19.652549 -19.652549 4.2981111e-06 -1.1465228e-05 4.8679778e-05 -2.4320217e-05 -19.652549 0 673600 -19.652549 -19.652549 -9.4105446e-08 1.2220078e-06 -3.3463473e-07 -1.1696894e-06 -19.652549 0 673611 -19.652549 -19.652549 -7.8494751e-08 3.0495031e-07 -5.0477954e-07 -3.565503e-08 -19.652549 0 Loop time of 14.9305 on 1 procs for 724 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6523621089 -19.6525485263 -19.6525485263 Force two-norm initial, final = 0.0758735 3.36128e-09 Force max component initial, final = 0.0741931 2.12213e-09 Final line search alpha, max atom move = 1 2.12213e-09 Iterations, force evaluations = 724 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.589 | 14.589 | 14.589 | 0.0 | 97.71 Neigh | 0.048363 | 0.048363 | 0.048363 | 0.0 | 0.32 Comm | 0.077883 | 0.077883 | 0.077883 | 0.0 | 0.52 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.01 Other | | 0.2144 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134517 ave 134517 max 134517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134517 Ave neighs/atom = 1159.63 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 : 673611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673611 -19.640731 -19.640731 14.516611 -2.771205 1.4925134 44.828524 -19.640731 0 673700 -19.641817 -19.641817 0.16786545 0.64326145 -1.3074307 1.1677656 -19.641817 0 673800 -19.641846 -19.641846 0.24132261 0.65395961 0.10475776 -0.034749544 -19.641846 0 673900 -19.641848 -19.641848 0.015990763 -0.063961842 0.10042848 0.011505652 -19.641848 0 674000 -19.641849 -19.641849 -0.0095475551 -0.055196682 0.0042824927 0.022271524 -19.641849 0 674100 -19.641849 -19.641849 -0.029526277 -0.057877324 0.0038956764 -0.034597184 -19.641849 0 674200 -19.641849 -19.641849 -0.0077426613 -0.012511615 0.0080637213 -0.018780091 -19.641849 0 674300 -19.641849 -19.641849 -0.00041714202 0.0082860176 -0.0034481189 -0.0060893248 -19.641849 0 674400 -19.641849 -19.641849 -8.7660541e-05 -6.1170639e-05 -0.00013444474 -6.736624e-05 -19.641849 0 674430 -19.641849 -19.641849 -0.0011925542 -0.0010034026 -0.0020639841 -0.00051027602 -19.641849 0 Loop time of 16.7305 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6407311517 -19.6418487766 -19.6418487766 Force two-norm initial, final = 0.191981 9.89539e-06 Force max component initial, final = 0.188459 8.68053e-06 Final line search alpha, max atom move = 1 8.68053e-06 Iterations, force evaluations = 819 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.25 | 16.25 | 16.25 | 0.0 | 97.13 Neigh | 0.14619 | 0.14619 | 0.14619 | 0.0 | 0.87 Comm | 0.092584 | 0.092584 | 0.092584 | 0.0 | 0.55 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.01 Other | | 0.2406 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134375 ave 134375 max 134375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134375 Ave neighs/atom = 1158.41 Neighbor list builds = 65 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674430 -19.631808 -19.631808 12.478785 -2.8676258 1.3489023 38.955078 -19.631808 0 674500 -19.632634 -19.632634 -0.26971279 -0.28766064 -0.15486709 -0.36661064 -19.632634 0 674600 -19.632656 -19.632656 0.00016567203 0.034115316 -0.040723196 0.0071048961 -19.632656 0 674700 -19.632656 -19.632656 0.060156724 0.04300426 0.042626463 0.094839449 -19.632656 0 674800 -19.632657 -19.632657 -0.027536057 -0.079786773 0.036298143 -0.03911954 -19.632657 0 674900 -19.632657 -19.632657 0.0041558236 0.0049183374 -0.00035912839 0.0079082618 -19.632657 0 675000 -19.632657 -19.632657 -0.0051518005 -0.0037895454 -0.010042082 -0.0016237739 -19.632657 0 675100 -19.632657 -19.632657 0.00043801056 0.00059066442 0.00071502041 8.3468412e-06 -19.632657 0 675187 -19.632657 -19.632657 6.4987418e-05 0.00011130587 3.2697991e-05 5.0958395e-05 -19.632657 0 Loop time of 15.5498 on 1 procs for 757 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 = -19.6318076186 -19.6326565608 -19.6326565608 Force two-norm initial, final = 0.166988 1.23152e-06 Force max component initial, final = 0.163843 4.68367e-07 Final line search alpha, max atom move = 0.5 2.34184e-07 Iterations, force evaluations = 757 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.141 | 15.141 | 15.141 | 0.0 | 97.37 Neigh | 0.099563 | 0.099563 | 0.099563 | 0.0 | 0.64 Comm | 0.083768 | 0.083768 | 0.083768 | 0.0 | 0.54 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.01 Other | | 0.2241 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134370 ave 134370 max 134370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134370 Ave neighs/atom = 1158.36 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 : 675187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675187 -19.624438 -19.624438 10.360566 -2.6841373 1.2034399 32.562396 -19.624438 0 675200 -19.624917 -19.624917 -0.34125842 -0.20775548 -0.43275795 -0.38326182 -19.624917 0 675300 -19.625033 -19.625033 0.09901201 0.25317634 -0.12434725 0.16820695 -19.625033 0 675400 -19.625037 -19.625037 -0.09729582 -0.1231802 -0.12246459 -0.046242663 -19.625037 0 675500 -19.625037 -19.625037 -0.019485819 -0.0040764835 -0.0049128994 -0.049468075 -19.625037 0 675600 -19.625037 -19.625037 -0.036391088 -0.045976833 -0.017393181 -0.045803249 -19.625037 0 675700 -19.625037 -19.625037 0.00035325742 0.00095677504 -0.00022393036 0.00032692757 -19.625037 0 675800 -19.625037 -19.625037 -9.1684917e-05 -0.00035540519 0.0001990567 -0.00011870626 -19.625037 0 675893 -19.625037 -19.625037 -3.0806453e-08 -5.8754479e-08 -1.5817587e-07 1.2451099e-07 -19.625037 0 Loop time of 14.4198 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6244381978 -19.6250373576 -19.6250373576 Force two-norm initial, final = 0.139707 5.89123e-08 Force max component initial, final = 0.137012 1.12805e-08 Final line search alpha, max atom move = 0.5 5.64023e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.052 | 14.052 | 14.052 | 0.0 | 97.45 Neigh | 0.081266 | 0.081266 | 0.081266 | 0.0 | 0.56 Comm | 0.077213 | 0.077213 | 0.077213 | 0.0 | 0.54 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.01 Other | | 0.2079 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134362 ave 134362 max 134362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134362 Ave neighs/atom = 1158.29 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675893 -19.618594 -19.618594 8.1932703 -2.3241003 0.94885246 25.955059 -19.618594 0 675900 -19.618858 -19.618858 1.211928 0.10999485 -0.11918967 3.6449787 -19.618858 0 676000 -19.61898 -19.61898 0.015852825 -0.15528511 0.10334651 0.099497068 -19.61898 0 676100 -19.61898 -19.61898 -0.087239266 -0.10024651 -0.086630148 -0.074841146 -19.61898 0 676200 -19.618981 -19.618981 -0.18113145 -0.21605162 -0.12837724 -0.1989655 -19.618981 0 676300 -19.618982 -19.618982 -0.037822465 -0.043623061 0.049602204 -0.11944654 -19.618982 0 676400 -19.618982 -19.618982 -0.014072787 0.0060612679 -0.018988378 -0.02929125 -19.618982 0 676500 -19.618982 -19.618982 -0.0014802703 0.00081543038 -0.0020087877 -0.0032474536 -19.618982 0 676600 -19.618982 -19.618982 -0.0012834858 0.021373678 -0.027087338 0.0018632025 -19.618982 0 676700 -19.618982 -19.618982 -0.00090879525 -0.0010125882 -0.00080357392 -0.00091022368 -19.618982 0 676800 -19.618982 -19.618982 -0.00063867435 -0.00071173944 -0.00056038898 -0.00064389464 -19.618982 0 676900 -19.618982 -19.618982 -0.00035907791 -0.00043059307 -0.00027455573 -0.00037208493 -19.618982 0 677000 -19.618982 -19.618982 -1.3054926e-05 -1.5901769e-05 -1.2159232e-05 -1.1103777e-05 -19.618982 0 677100 -19.618982 -19.618982 3.0692034e-08 7.9700333e-07 7.0113814e-07 -1.4060654e-06 -19.618982 0 677112 -19.618982 -19.618982 5.9648552e-08 1.0727344e-07 8.7726064e-08 -1.6053846e-08 -19.618982 0 Loop time of 24.7458 on 1 procs for 1219 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6185937527 -19.6189816413 -19.6189816413 Force two-norm initial, final = 0.111447 7.07614e-10 Force max component initial, final = 0.109249 4.51676e-10 Final line search alpha, max atom move = 1 4.51676e-10 Iterations, force evaluations = 1219 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.169 | 24.169 | 24.169 | 0.0 | 97.67 Neigh | 0.083356 | 0.083356 | 0.083356 | 0.0 | 0.34 Comm | 0.13116 | 0.13116 | 0.13116 | 0.0 | 0.53 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.00 Modify | 0.0016646 | 0.0016646 | 0.0016646 | 0.0 | 0.01 Other | | 0.3603 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134393 ave 134393 max 134393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134393 Ave neighs/atom = 1158.56 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677112 -19.614227 -19.614227 6.1086629 -1.8257877 0.71940937 19.432367 -19.614227 0 677200 -19.614448 -19.614448 0.091152928 0.060274919 0.12881745 0.084366411 -19.614448 0 677300 -19.61445 -19.61445 0.095564398 0.17274254 -0.039567204 0.15351786 -19.61445 0 677400 -19.61445 -19.61445 -0.0008964085 -0.0010549298 -0.0056518759 0.0040175802 -19.61445 0 677500 -19.61445 -19.61445 0.0012466973 0.0037438369 -0.0010023027 0.00099855781 -19.61445 0 677600 -19.61445 -19.61445 -0.0011259056 -0.00055452701 -0.0016387292 -0.0011844605 -19.61445 0 677700 -19.61445 -19.61445 9.5135509e-05 0.00020734306 -8.4533889e-06 8.6516854e-05 -19.61445 0 677800 -19.61445 -19.61445 5.3577238e-06 2.2181203e-05 3.6874995e-05 -4.2983027e-05 -19.61445 0 677827 -19.61445 -19.61445 1.4671442e-09 -1.217887e-07 -1.449224e-07 2.7111253e-07 -19.61445 0 Loop time of 14.6124 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6142270658 -19.6144501382 -19.6144501382 Force two-norm initial, final = 0.0834966 5.41279e-09 Force max component initial, final = 0.0818178 1.17856e-09 Final line search alpha, max atom move = 0.5 5.89278e-10 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.257 | 14.257 | 14.257 | 0.0 | 97.57 Neigh | 0.066294 | 0.066294 | 0.066294 | 0.0 | 0.45 Comm | 0.077083 | 0.077083 | 0.077083 | 0.0 | 0.53 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.01 Other | | 0.2103 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134362 ave 134362 max 134362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134362 Ave neighs/atom = 1158.29 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 : 677827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677827 -19.611293 -19.611293 4.087291 -1.282865 0.48225102 13.062487 -19.611293 0 677900 -19.611397 -19.611397 -0.040192063 -0.034929473 -0.66202076 0.57637404 -19.611397 0 678000 -19.611398 -19.611398 0.044133001 0.14384756 0.029309197 -0.040757752 -19.611398 0 678100 -19.611398 -19.611398 0.034993944 0.056525178 0.04279077 0.0056658838 -19.611398 0 678200 -19.611398 -19.611398 0.015113575 0.025744139 0.021114264 -0.0015176782 -19.611398 0 678300 -19.611398 -19.611398 -0.0057205779 -0.0035388007 -0.0063901499 -0.007232783 -19.611398 0 678400 -19.611398 -19.611398 0.0084322212 0.0086740677 0.0071301884 0.0094924076 -19.611398 0 678500 -19.611398 -19.611398 -0.0039037279 -0.005494969 -0.0032827368 -0.002933478 -19.611398 0 678600 -19.611398 -19.611398 -1.4284465e-06 -0.0022565876 -0.00045319367 0.002705496 -19.611398 0 678700 -19.611398 -19.611398 -0.0016155306 -0.0019004262 -0.0014784645 -0.0014677011 -19.611398 0 678800 -19.611398 -19.611398 -0.00012853071 0.00028697779 -8.3135193e-05 -0.00058943472 -19.611398 0 678884 -19.611398 -19.611398 -3.6017048e-07 3.353134e-07 -2.0533782e-06 6.3755333e-07 -19.611398 0 Loop time of 21.3626 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.611292697 -19.6113984228 -19.6113984228 Force two-norm initial, final = 0.0561807 8.41782e-07 Force max component initial, final = 0.0550103 1.91318e-07 Final line search alpha, max atom move = 0.5 9.56591e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.91 | 20.91 | 20.91 | 0.0 | 97.88 Neigh | 0.032876 | 0.032876 | 0.032876 | 0.0 | 0.15 Comm | 0.11013 | 0.11013 | 0.11013 | 0.0 | 0.52 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.0014012 | 0.0014012 | 0.0014012 | 0.0 | 0.01 Other | | 0.3081 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134313 ave 134313 max 134313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134313 Ave neighs/atom = 1157.87 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 : 678884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678884 -19.609757 -19.609757 2.1582809 -0.64580249 0.25725119 6.8633939 -19.609757 0 678900 -19.609786 -19.609786 0.4591954 0.15107813 -2.3201418 3.5466499 -19.609786 0 679000 -19.609791 -19.609791 -0.3008165 -0.34511274 -0.090779073 -0.4665577 -19.609791 0 679100 -19.609791 -19.609791 0.0099283207 -0.07217276 0.06080392 0.041153803 -19.609791 0 679200 -19.609791 -19.609791 -0.038567552 -0.050277636 -0.037473054 -0.027951967 -19.609791 0 679300 -19.609791 -19.609791 0.0033120665 0.014342824 -0.0079339017 0.003527277 -19.609791 0 679400 -19.609791 -19.609791 0.00013210511 0.00013124946 0.00051179538 -0.00024672949 -19.609791 0 679500 -19.609791 -19.609791 3.2445065e-05 4.5905203e-05 4.3196883e-05 8.23311e-06 -19.609791 0 679590 -19.609791 -19.609791 -2.9320602e-09 1.2841593e-07 -8.7632172e-08 -4.9579939e-08 -19.609791 0 Loop time of 14.3883 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6097569157 -19.609791326 -19.609791326 Force two-norm initial, final = 0.0295821 2.33944e-08 Force max component initial, final = 0.0289083 5.32321e-09 Final line search alpha, max atom move = 0.5 2.66161e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.07 | 14.07 | 14.07 | 0.0 | 97.78 Neigh | 0.033229 | 0.033229 | 0.033229 | 0.0 | 0.23 Comm | 0.075124 | 0.075124 | 0.075124 | 0.0 | 0.52 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.01 Other | | 0.2092 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134309 ave 134309 max 134309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134309 Ave neighs/atom = 1157.84 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 : 679590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679590 -19.609601 -19.609601 0.24814271 -0.070003201 0.024743885 0.78968744 -19.609601 0 679600 -19.609606 -19.609606 0.073371114 0.094536507 0.065186943 0.060389892 -19.609606 0 679700 -19.609608 -19.609608 0.01420573 0.020059923 0.0099034863 0.012653782 -19.609608 0 679800 -19.609608 -19.609608 0.0021177883 0.0053564746 0.011088192 -0.010091302 -19.609608 0 679900 -19.609608 -19.609608 0.00042785489 -0.0094222857 0.017941899 -0.0072360489 -19.609608 0 680000 -19.609608 -19.609608 -0.00030423108 -0.0039092129 -0.0073851635 0.010381683 -19.609608 0 680100 -19.609608 -19.609608 0.0018905101 0.0038778999 0.0031162312 -0.0013226009 -19.609608 0 680200 -19.609608 -19.609608 -3.1414078e-05 -3.411839e-05 -3.848652e-05 -2.1637324e-05 -19.609608 0 680208 -19.609608 -19.609608 -1.7079331e-06 -6.42443e-08 -9.2501311e-08 -4.9670537e-06 -19.609608 0 Loop time of 12.618 on 1 procs for 618 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6096006133 -19.6096077201 -19.6096077201 Force two-norm initial, final = 0.00417041 2.19905e-08 Force max component initial, final = 0.00332639 2.09227e-08 Final line search alpha, max atom move = 1 2.09227e-08 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.366 | 12.366 | 12.366 | 0.0 | 98.01 Neigh | 0.0039899 | 0.0039899 | 0.0039899 | 0.0 | 0.03 Comm | 0.064225 | 0.064225 | 0.064225 | 0.0 | 0.51 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.01 Other | | 0.1823 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134285 ave 134285 max 134285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134285 Ave neighs/atom = 1157.63 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 : 680208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680208 -19.610823 -19.610823 -1.6040086 0.52685803 -0.22701462 -5.1118693 -19.610823 0 680300 -19.610844 -19.610844 -0.18093076 -0.35922069 -0.2232929 0.039721306 -19.610844 0 680400 -19.610845 -19.610845 0.0062845882 0.0011709621 -0.10986579 0.12754859 -19.610845 0 680500 -19.610845 -19.610845 0.055238272 0.073673129 0.04670331 0.045338378 -19.610845 0 680600 -19.610845 -19.610845 0.043636588 0.074805616 -0.015062471 0.07116662 -19.610845 0 680700 -19.610846 -19.610846 0.0064762834 -0.003765482 0.0097395028 0.013454829 -19.610846 0 680800 -19.610846 -19.610846 0.00048722193 0.0024806206 -0.0022445535 0.0012255986 -19.610846 0 680900 -19.610846 -19.610846 0.00026588332 -0.0010980436 0.00063244381 0.0012632497 -19.610846 0 680914 -19.610846 -19.610846 -1.5467642e-07 -1.5277457e-06 5.5118295e-06 -4.448113e-06 -19.610846 0 Loop time of 14.5829 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6108229572 -19.6108455441 -19.6108455441 Force two-norm initial, final = 0.0221036 6.77999e-07 Force max component initial, final = 0.0215329 1.36596e-07 Final line search alpha, max atom move = 0.5 6.82978e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.275 | 14.275 | 14.275 | 0.0 | 97.89 Neigh | 0.020153 | 0.020153 | 0.020153 | 0.0 | 0.14 Comm | 0.074836 | 0.074836 | 0.074836 | 0.0 | 0.51 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.00095916 | 0.00095916 | 0.00095916 | 0.0 | 0.01 Other | | 0.2113 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134312 ave 134312 max 134312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134312 Ave neighs/atom = 1157.86 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 : 680914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680914 -19.61344 -19.61344 -3.3753997 1.0801075 -0.40876311 -10.797544 -19.61344 0 681000 -19.613519 -19.613519 -0.056248514 -0.0057829011 -0.25255731 0.089594665 -19.613519 0 681100 -19.613519 -19.613519 0.01031833 -0.0067664878 0.11098046 -0.073258982 -19.613519 0 681200 -19.613519 -19.613519 -0.0038037707 -0.11018584 0.0095097618 0.08926477 -19.613519 0 681300 -19.61352 -19.61352 -0.024097752 -0.02478808 -0.018718568 -0.028786609 -19.61352 0 681400 -19.61352 -19.61352 0.0017932694 0.016954616 0.028825944 -0.040400752 -19.61352 0 681500 -19.61352 -19.61352 0.0022148157 0.0047349041 0.0071029175 -0.0051933746 -19.61352 0 681600 -19.61352 -19.61352 0.00053313173 0.0012118702 0.00076166576 -0.00037414075 -19.61352 0 681700 -19.61352 -19.61352 0.0022561537 0.0023077273 0.0019618068 0.002498927 -19.61352 0 681800 -19.61352 -19.61352 0.00017938349 4.78401e-05 -9.2173553e-05 0.00058248392 -19.61352 0 681870 -19.61352 -19.61352 -7.1800498e-05 -9.3943869e-05 -6.9676663e-05 -5.1780961e-05 -19.61352 0 Loop time of 19.6944 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.613440155 -19.6135197327 -19.6135197327 Force two-norm initial, final = 0.0464612 5.52162e-07 Force max component initial, final = 0.04548 3.95641e-07 Final line search alpha, max atom move = 1 3.95641e-07 Iterations, force evaluations = 956 1909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.277 | 19.277 | 19.277 | 0.0 | 97.88 Neigh | 0.028641 | 0.028641 | 0.028641 | 0.0 | 0.15 Comm | 0.10127 | 0.10127 | 0.10127 | 0.0 | 0.51 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0012882 | 0.0012882 | 0.0012882 | 0.0 | 0.01 Other | | 0.286 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134268 ave 134268 max 134268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134268 Ave neighs/atom = 1157.48 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 : 681870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681870 -19.617485 -19.617485 -5.1505889 1.5505463 -0.61123361 -16.39108 -19.617485 0 681900 -19.617647 -19.617647 0.18965798 0.57958657 -0.061860138 0.051247503 -19.617647 0 682000 -19.617658 -19.617658 -0.039624017 -0.015881044 0.23917327 -0.34216428 -19.617658 0 682100 -19.617662 -19.617662 0.038629779 0.076003685 0.093139537 -0.053253886 -19.617662 0 682200 -19.617663 -19.617663 0.010027007 0.014701744 0.03479997 -0.019420693 -19.617663 0 682300 -19.617663 -19.617663 -0.00020513826 0.005219002 0.00026231743 -0.0060967342 -19.617663 0 682400 -19.617663 -19.617663 0.0046528697 0.0015429766 0.013106248 -0.00069061554 -19.617663 0 682500 -19.617663 -19.617663 0.0019967934 0.0023561653 0.0026004157 0.0010337993 -19.617663 0 682582 -19.617663 -19.617663 -5.3866505e-06 -5.7098759e-06 -5.0976173e-06 -5.3524582e-06 -19.617663 0 Loop time of 14.6091 on 1 procs for 712 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 = -19.6174850471 -19.6176627971 -19.6176627971 Force two-norm initial, final = 0.0704381 2.56809e-07 Force max component initial, final = 0.0690312 5.34266e-08 Final line search alpha, max atom move = 0.5 2.67133e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.26 | 14.26 | 14.26 | 0.0 | 97.61 Neigh | 0.059336 | 0.059336 | 0.059336 | 0.0 | 0.41 Comm | 0.077294 | 0.077294 | 0.077294 | 0.0 | 0.53 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.01 Other | | 0.211 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134313 ave 134313 max 134313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134313 Ave neighs/atom = 1157.87 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 : 682582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682582 -19.623001 -19.623001 -6.9010385 1.9369992 -0.80146586 -21.838649 -19.623001 0 682600 -19.623268 -19.623268 3.0837545 2.8596341 2.3182049 4.0734245 -19.623268 0 682700 -19.623313 -19.623313 -0.060952859 -0.12550072 -0.21315823 0.15580038 -19.623313 0 682800 -19.623315 -19.623315 0.083055613 0.20384248 0.15336963 -0.10804527 -19.623315 0 682900 -19.623316 -19.623316 0.011266116 0.1317773 0.063205018 -0.16118397 -19.623316 0 683000 -19.623317 -19.623317 0.0081800118 0.013527333 0.0071135845 0.0038991178 -19.623317 0 683100 -19.623317 -19.623317 0.01943835 0.0075863242 0.03147119 0.019257535 -19.623317 0 683200 -19.623317 -19.623317 0.0029001996 0.00066417926 0.0075748278 0.00046159167 -19.623317 0 683300 -19.623317 -19.623317 -8.8584924e-05 -7.6066647e-05 -0.00010678772 -8.2900403e-05 -19.623317 0 683400 -19.623317 -19.623317 -0.00010697015 -0.00023217832 -0.00012673096 3.7998824e-05 -19.623317 0 683500 -19.623317 -19.623317 1.0856457e-07 -2.979172e-06 1.7486731e-06 1.5561926e-06 -19.623317 0 683511 -19.623317 -19.623317 -6.444699e-07 1.0573268e-06 -9.0595966e-07 -2.0847769e-06 -19.623317 0 Loop time of 18.9352 on 1 procs for 929 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6230010002 -19.6233174678 -19.6233174678 Force two-norm initial, final = 0.0937691 1.90434e-08 Force max component initial, final = 0.0919551 8.77828e-09 Final line search alpha, max atom move = 1 8.77828e-09 Iterations, force evaluations = 929 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.472 | 18.472 | 18.472 | 0.0 | 97.55 Neigh | 0.087903 | 0.087903 | 0.087903 | 0.0 | 0.46 Comm | 0.10073 | 0.10073 | 0.10073 | 0.0 | 0.53 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.001236 | 0.001236 | 0.001236 | 0.0 | 0.01 Other | | 0.2735 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134349 ave 134349 max 134349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134349 Ave neighs/atom = 1158.18 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 : 683511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683511 -19.630034 -19.630034 -8.60471 2.2422148 -0.99734901 -27.058996 -19.630034 0 683600 -19.630518 -19.630518 0.1777229 -0.64969366 0.6621468 0.52071555 -19.630518 0 683700 -19.630527 -19.630527 -0.022924029 -0.02417486 -0.029234142 -0.015363084 -19.630527 0 683800 -19.630527 -19.630527 0.0018314987 0.018782401 0.0098678591 -0.023155764 -19.630527 0 683900 -19.630527 -19.630527 0.0040585328 0.0011082321 -0.00083000448 0.011897371 -19.630527 0 684000 -19.630527 -19.630527 -0.00056643527 -0.0010819104 0.00014666251 -0.00076405795 -19.630527 0 684100 -19.630527 -19.630527 2.1699773e-05 6.1476965e-05 -7.4195466e-05 7.7817822e-05 -19.630527 0 684200 -19.630527 -19.630527 7.0588952e-05 3.1049994e-05 0.00011374503 6.6971831e-05 -19.630527 0 684217 -19.630527 -19.630527 2.1287884e-08 -1.2311334e-06 -1.1012441e-06 2.3962411e-06 -19.630527 0 Loop time of 14.4778 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6300335207 -19.6305269962 -19.6305269962 Force two-norm initial, final = 0.116111 4.63046e-08 Force max component initial, final = 0.113905 1.00871e-08 Final line search alpha, max atom move = 0.5 5.04353e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.062 | 14.062 | 14.062 | 0.0 | 97.13 Neigh | 0.1278 | 0.1278 | 0.1278 | 0.0 | 0.88 Comm | 0.079654 | 0.079654 | 0.079654 | 0.0 | 0.55 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.01 Other | | 0.2076 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134395 ave 134395 max 134395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134395 Ave neighs/atom = 1158.58 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684217 -19.63861 -19.63861 -10.271703 2.3673641 -1.1469836 -32.035491 -19.63861 0 684300 -19.639301 -19.639301 0.027744514 -0.011808842 0.048873995 0.046168389 -19.639301 0 684400 -19.639312 -19.639312 0.004980598 0.053204633 -0.019041257 -0.019221582 -19.639312 0 684500 -19.639312 -19.639312 0.063536067 0.13022957 -0.032408384 0.09278701 -19.639312 0 684600 -19.639313 -19.639313 0.0028097751 0.00036201021 0.0033443595 0.0047229558 -19.639313 0 684700 -19.639313 -19.639313 -3.455038e-05 0.00034545291 0.0027300867 -0.0031791907 -19.639313 0 684800 -19.639313 -19.639313 0.0018115927 0.0016863304 0.0024464554 0.0013019922 -19.639313 0 684900 -19.639313 -19.639313 1.187281e-05 9.0242491e-05 -0.00017606477 0.00012144071 -19.639313 0 684923 -19.639313 -19.639313 6.7137012e-07 1.8601237e-06 3.6889951e-07 -2.1491288e-07 -19.639313 0 Loop time of 14.6136 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6386101031 -19.6393126869 -19.6393126869 Force two-norm initial, final = 0.137342 6.06967e-07 Force max component initial, final = 0.134808 1.25109e-07 Final line search alpha, max atom move = 0.5 6.25547e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.219 | 14.219 | 14.219 | 0.0 | 97.30 Neigh | 0.10331 | 0.10331 | 0.10331 | 0.0 | 0.71 Comm | 0.078937 | 0.078937 | 0.078937 | 0.0 | 0.54 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.01 Other | | 0.2107 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134423 ave 134423 max 134423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134423 Ave neighs/atom = 1158.82 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684923 -19.648704 -19.648704 -11.817813 2.2609359 -1.2383308 -36.476044 -19.648704 0 685000 -19.649604 -19.649604 -0.47459443 -0.67694966 -0.23336391 -0.51346971 -19.649604 0 685100 -19.649632 -19.649632 0.048613185 0.30845044 0.080656789 -0.24326768 -19.649632 0 685200 -19.649633 -19.649633 -0.020615098 0.040624637 -0.039604393 -0.062865538 -19.649633 0 685300 -19.649633 -19.649633 0.039992879 0.11050559 -0.072305076 0.081778119 -19.649633 0 685400 -19.649633 -19.649633 -0.00037574035 0.010918045 -0.032370138 0.020324872 -19.649633 0 685500 -19.649633 -19.649633 -0.0012958164 -0.0026897341 0.00047426907 -0.0016719841 -19.649633 0 685600 -19.649633 -19.649633 0.00037889136 0.00041988177 0.0014779906 -0.00076119826 -19.649633 0 685700 -19.649633 -19.649633 -0.00021982919 2.3118246e-05 -0.00012396613 -0.00055863969 -19.649633 0 685800 -19.649633 -19.649633 -7.2827997e-05 -7.5399859e-05 -7.6214996e-05 -6.6869135e-05 -19.649633 0 685900 -19.649633 -19.649633 -6.6567411e-07 -9.6246351e-07 -9.0943987e-07 -1.2511895e-07 -19.649633 0 685970 -19.649633 -19.649633 2.6166233e-08 7.4381123e-08 1.3933631e-07 -1.3521873e-07 -19.649633 0 Loop time of 21.2874 on 1 procs for 1047 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6487037216 -19.6496326421 -19.6496326421 Force two-norm initial, final = 0.156227 8.76258e-10 Force max component initial, final = 0.153433 5.85871e-10 Final line search alpha, max atom move = 1 5.85871e-10 Iterations, force evaluations = 1047 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.706 | 20.706 | 20.706 | 0.0 | 97.27 Neigh | 0.15687 | 0.15687 | 0.15687 | 0.0 | 0.74 Comm | 0.11613 | 0.11613 | 0.11613 | 0.0 | 0.55 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0014551 | 0.0014551 | 0.0014551 | 0.0 | 0.01 Other | | 0.3068 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134465 ave 134465 max 134465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134465 Ave neighs/atom = 1159.18 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685970 -19.66018 -19.66018 -13.131284 1.9192016 -1.260812 -40.052243 -19.66018 0 686000 -19.661201 -19.661201 -3.4634524 -9.6400056 8.1435739 -8.8939256 -19.661201 0 686100 -19.661321 -19.661321 0.00099821285 0.012192852 0.017785287 -0.026983501 -19.661321 0 686200 -19.661322 -19.661322 0.062566395 0.087296085 0.071077872 0.029325229 -19.661322 0 686300 -19.661322 -19.661322 -0.0019779924 -0.0051004866 0.00439852 -0.0052320105 -19.661322 0 686400 -19.661322 -19.661322 -1.8614995e-05 -0.0011431402 -0.00097785771 0.0020651529 -19.661322 0 686500 -19.661322 -19.661322 6.1108e-05 9.7958754e-05 3.4227669e-05 5.1137576e-05 -19.661322 0 686545 -19.661322 -19.661322 -6.4636071e-06 8.6946888e-06 -1.634179e-05 -1.174372e-05 -19.661322 0 Loop time of 11.7689 on 1 procs for 575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6601795971 -19.6613217946 -19.6613217946 Force two-norm initial, final = 0.17138 1.80833e-07 Force max component initial, final = 0.1684 6.86793e-08 Final line search alpha, max atom move = 0.5 3.43396e-08 Iterations, force evaluations = 575 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.429 | 11.429 | 11.429 | 0.0 | 97.11 Neigh | 0.10569 | 0.10569 | 0.10569 | 0.0 | 0.90 Comm | 0.06484 | 0.06484 | 0.06484 | 0.0 | 0.55 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.01 Other | | 0.1686 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134590 ave 134590 max 134590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134590 Ave neighs/atom = 1160.26 Neighbor list builds = 45 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 : 686545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686545 -19.672696 -19.672696 -13.963446 1.3442644 -1.1029766 -42.131624 -19.672696 0 686600 -19.673926 -19.673926 -4.4126756 -3.986947 -8.4819343 -0.7691455 -19.673926 0 686700 -19.673982 -19.673982 0.26714773 0.47060951 0.26707145 0.063762238 -19.673982 0 686800 -19.673983 -19.673983 -0.090702459 0.10691253 -0.1432407 -0.2357792 -19.673983 0 686900 -19.673984 -19.673984 -0.0010532903 0.035659985 -0.030125669 -0.0086941869 -19.673984 0 687000 -19.673984 -19.673984 -0.00070376627 -0.0074422892 -0.016185084 0.021516075 -19.673984 0 687100 -19.673984 -19.673984 -0.00052451973 -0.018023272 0.034056604 -0.017606891 -19.673984 0 687200 -19.673984 -19.673984 0.00084131319 0.0038942305 -0.0010857211 -0.00028456985 -19.673984 0 687300 -19.673985 -19.673985 0.0066605254 0.0046342972 0.011498339 0.0038489405 -19.673985 0 687400 -19.673985 -19.673985 0.00014150948 -0.00026273573 0.00019023626 0.00049702791 -19.673985 0 687500 -19.673985 -19.673985 1.8183094e-06 2.5842576e-06 -2.9400202e-07 3.1646726e-06 -19.673985 0 687600 -19.673985 -19.673985 1.1641509e-09 -5.2472432e-07 -6.3887268e-07 1.1670894e-06 -19.673985 0 687619 -19.673985 -19.673985 1.7960639e-07 1.4332112e-07 2.8384716e-07 1.1165088e-07 -19.673985 0 Loop time of 22.3359 on 1 procs for 1074 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 = -19.6726957073 -19.6739845063 -19.6739845063 Force two-norm initial, final = 0.180121 1.68833e-09 Force max component initial, final = 0.177055 1.19231e-09 Final line search alpha, max atom move = 0.5 5.96155e-10 Iterations, force evaluations = 1074 2147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.737 | 21.737 | 21.737 | 0.0 | 97.32 Neigh | 0.1575 | 0.1575 | 0.1575 | 0.0 | 0.71 Comm | 0.12017 | 0.12017 | 0.12017 | 0.0 | 0.54 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.00 Modify | 0.0014186 | 0.0014186 | 0.0014186 | 0.0 | 0.01 Other | | 0.3196 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134696 ave 134696 max 134696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134696 Ave neighs/atom = 1161.17 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687619 -19.685572 -19.685572 -14.064631 0.35992819 -0.71854222 -41.83528 -19.685572 0 687700 -19.686848 -19.686848 1.0346747 1.3891075 0.16969016 1.5452265 -19.686848 0 687800 -19.686856 -19.686856 -0.054496692 -0.41148616 0.38965138 -0.14165529 -19.686856 0 687900 -19.686859 -19.686859 0.46312806 0.19367387 0.55820474 0.63750558 -19.686859 0 688000 -19.686864 -19.686864 -0.0024736023 0.0072390146 -0.023041662 0.0083818406 -19.686864 0 688100 -19.686864 -19.686864 0.0098143699 -0.043615607 0.04529218 0.027766537 -19.686864 0 688200 -19.686864 -19.686864 -0.0014636044 -0.0042721216 -0.0022807277 0.0021620361 -19.686864 0 688300 -19.686864 -19.686864 -0.020989377 -0.027879581 -0.01667983 -0.018408721 -19.686864 0 688400 -19.686864 -19.686864 0.0028245972 0.0010028696 0.0047367017 0.0027342203 -19.686864 0 688500 -19.686864 -19.686864 -0.00011055842 -0.00046545522 -1.128704e-05 0.00014506698 -19.686864 0 688600 -19.686864 -19.686864 -6.4097192e-05 0.00021094235 -0.00028066865 -0.00012256528 -19.686864 0 688676 -19.686864 -19.686864 -1.8485406e-07 -1.1060258e-07 -2.0183547e-07 -2.4212412e-07 -19.686864 0 Loop time of 21.6811 on 1 procs for 1057 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 = -19.6855716452 -19.6868641087 -19.6868641087 Force two-norm initial, final = 0.17873 6.41427e-08 Force max component initial, final = 0.17572 1.32727e-08 Final line search alpha, max atom move = 0.5 6.63634e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.12 | 21.12 | 21.12 | 0.0 | 97.41 Neigh | 0.13128 | 0.13128 | 0.13128 | 0.0 | 0.61 Comm | 0.11609 | 0.11609 | 0.11609 | 0.0 | 0.54 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0014634 | 0.0014634 | 0.0014634 | 0.0 | 0.01 Other | | 0.3119 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134725 ave 134725 max 134725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134725 Ave neighs/atom = 1161.42 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 : 688676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688676 -19.697658 -19.697658 -12.998612 -0.96333299 0.043459806 -38.075962 -19.697658 0 688700 -19.698623 -19.698623 -3.5123287 -2.0101612 -4.053085 -4.4737399 -19.698623 0 688800 -19.698739 -19.698739 0.23880467 0.41701455 0.49170776 -0.19230831 -19.698739 0 688900 -19.69874 -19.69874 0.043263904 0.067064211 0.095974147 -0.033246644 -19.69874 0 689000 -19.69874 -19.69874 0.093084891 0.12454291 0.33621308 -0.18150132 -19.69874 0 689100 -19.698742 -19.698742 0.01105066 0.0072265109 -0.04615696 0.072082431 -19.698742 0 689200 -19.698742 -19.698742 -0.00087424858 -0.0079480552 -0.0060673891 0.011392699 -19.698742 0 689300 -19.698742 -19.698742 0.0027026664 0.0039195525 0.00078438964 0.0034040571 -19.698742 0 689400 -19.698742 -19.698742 0.0004893769 0.0019615254 -0.00053496335 4.1568698e-05 -19.698742 0 689500 -19.698742 -19.698742 -0.00018094609 9.5017286e-05 -0.00022287878 -0.00041497679 -19.698742 0 689600 -19.698742 -19.698742 4.3699516e-05 2.9263027e-05 8.4054669e-05 1.7780852e-05 -19.698742 0 689700 -19.698742 -19.698742 -3.1531815e-05 -0.00010449341 -1.8298474e-06 1.1727818e-05 -19.698742 0 689733 -19.698742 -19.698742 6.0994686e-07 2.5985649e-07 8.5021341e-07 7.1977069e-07 -19.698742 0 Loop time of 21.6058 on 1 procs for 1057 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 = -19.6976578171 -19.6987415889 -19.6987415889 Force two-norm initial, final = 0.162692 8.41464e-08 Force max component initial, final = 0.15985 1.88903e-08 Final line search alpha, max atom move = 0.5 9.44516e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.043 | 21.043 | 21.043 | 0.0 | 97.40 Neigh | 0.13293 | 0.13293 | 0.13293 | 0.0 | 0.62 Comm | 0.11573 | 0.11573 | 0.11573 | 0.0 | 0.54 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.0014386 | 0.0014386 | 0.0014386 | 0.0 | 0.01 Other | | 0.312 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134731 ave 134731 max 134731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134731 Ave neighs/atom = 1161.47 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 : 689733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689733 -19.707339 -19.707339 -10.273247 -2.485402 1.2513516 -29.58569 -19.707339 0 689800 -19.707988 -19.707988 -0.34475761 -0.74555184 -0.45179289 0.16307189 -19.707988 0 689900 -19.708005 -19.708005 0.047016099 -0.32312509 0.7229809 -0.25880751 -19.708005 0 690000 -19.708011 -19.708011 -0.087029876 -0.29491601 -0.22624152 0.26006791 -19.708011 0 690100 -19.708014 -19.708014 -0.18776042 -0.0030406264 -0.28072007 -0.27952056 -19.708014 0 690200 -19.708015 -19.708015 0.0087829334 -0.053625823 0.01359772 0.066376903 -19.708015 0 690300 -19.708016 -19.708016 -0.031464716 -0.039116541 -0.017798499 -0.037479107 -19.708016 0 690400 -19.708016 -19.708016 0.0056299507 -0.0066253523 -0.0029939816 0.026509186 -19.708016 0 690500 -19.708016 -19.708016 0.017290919 0.016482812 0.016813091 0.018576854 -19.708016 0 690600 -19.708016 -19.708016 -0.0012345233 0.0036365201 0.0066483916 -0.013988482 -19.708016 0 690700 -19.708016 -19.708016 -0.010352753 -0.0094978335 -0.013239277 -0.0083211475 -19.708016 0 690732 -19.708016 -19.708016 0.0032176195 0.0020549236 0.0036639094 0.0039340255 -19.708016 0 Loop time of 20.742 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.707338828 -19.7080160465 -19.7080160465 Force two-norm initial, final = 0.126994 2.4344e-05 Force max component initial, final = 0.124152 1.65097e-05 Final line search alpha, max atom move = 1 1.65097e-05 Iterations, force evaluations = 999 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.207 | 20.207 | 20.207 | 0.0 | 97.42 Neigh | 0.12293 | 0.12293 | 0.12293 | 0.0 | 0.59 Comm | 0.11106 | 0.11106 | 0.11106 | 0.0 | 0.54 Output | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.00 Modify | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 0.01 Other | | 0.2989 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134851 ave 134851 max 134851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134851 Ave neighs/atom = 1162.51 Neighbor list builds = 53 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 : 690732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690732 -19.712899 -19.712899 -5.8347571 -4.0064339 2.9065001 -16.404338 -19.712899 0 690800 -19.713148 -19.713148 0.2303033 -0.30700556 -0.12076316 1.1186786 -19.713148 0 690900 -19.713149 -19.713149 0.024567031 0.044362267 -0.011124378 0.040463204 -19.713149 0 691000 -19.71315 -19.71315 0.10514818 0.08562566 0.050456638 0.17936224 -19.71315 0 691100 -19.713151 -19.713151 -0.032026032 -0.0089800223 -0.031362787 -0.055735287 -19.713151 0 691200 -19.713152 -19.713152 -0.0016358527 -0.024329462 0.12123434 -0.10181243 -19.713152 0 691300 -19.713152 -19.713152 0.0024657239 0.005095474 -0.0068977663 0.009199464 -19.713152 0 691400 -19.713153 -19.713153 0.029604594 0.020276011 0.039930625 0.028607145 -19.713153 0 691500 -19.713153 -19.713153 0.017756714 -0.00094918425 0.04003479 0.014184537 -19.713153 0 691600 -19.713153 -19.713153 0.014483354 0.025765273 -0.021164782 0.038849572 -19.713153 0 691700 -19.713153 -19.713153 -0.0069391351 -0.018907981 0.0043051085 -0.006214533 -19.713153 0 691800 -19.713153 -19.713153 0.00057331474 0.00088996126 0.00023066247 0.00059932047 -19.713153 0 691802 -19.713153 -19.713153 -1.6824587e-06 -4.7423626e-06 5.4653018e-07 -8.5154367e-07 -19.713153 0 Loop time of 21.9379 on 1 procs for 1070 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 = -19.7128994426 -19.7131526406 -19.7131526406 Force two-norm initial, final = 0.0734097 2.99273e-07 Force max component initial, final = 0.0688156 6.08513e-08 Final line search alpha, max atom move = 0.5 3.04256e-08 Iterations, force evaluations = 1070 2139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.409 | 21.409 | 21.409 | 0.0 | 97.59 Neigh | 0.095225 | 0.095225 | 0.095225 | 0.0 | 0.43 Comm | 0.11546 | 0.11546 | 0.11546 | 0.0 | 0.53 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.00 Modify | 0.0014389 | 0.0014389 | 0.0014389 | 0.0 | 0.01 Other | | 0.3167 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134896 ave 134896 max 134896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134896 Ave neighs/atom = 1162.9 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 : 691802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691802 -19.71333 -19.71333 -0.31709641 -5.2966802 4.668525 -0.32313398 -19.71333 0 691900 -19.713393 -19.713393 0.018985084 0.27212258 -0.11181396 -0.10335337 -19.713393 0 692000 -19.713394 -19.713394 0.020023497 0.081688925 -0.12270187 0.10108343 -19.713394 0 692100 -19.713394 -19.713394 0.019636846 -0.058868219 0.33393858 -0.21615982 -19.713394 0 692200 -19.713395 -19.713395 0.025504691 -0.027729373 -0.01254227 0.11678572 -19.713395 0 692300 -19.713395 -19.713395 0.02303895 0.037828307 0.024565608 0.0067229358 -19.713395 0 692400 -19.713395 -19.713395 0.0086862548 0.0072895206 0.012287563 0.006481681 -19.713395 0 692500 -19.713395 -19.713395 -4.5779231e-05 0.0024953723 0.0018295098 -0.0044622197 -19.713395 0 692600 -19.713395 -19.713395 0.00011153458 0.00020340004 -0.00029452146 0.00042572516 -19.713395 0 692700 -19.713395 -19.713395 1.7870094e-06 3.3096886e-06 -6.8251236e-07 2.733852e-06 -19.713395 0 692800 -19.713395 -19.713395 1.5649587e-06 1.6526341e-06 -7.0226167e-07 3.7445038e-06 -19.713395 0 692900 -19.713395 -19.713395 -1.9334458e-07 -1.9568761e-07 1.1733915e-10 -3.8446346e-07 -19.713395 0 692959 -19.713395 -19.713395 -7.9117862e-08 -3.5259274e-08 -4.665874e-08 -1.5543557e-07 -19.713395 0 Loop time of 23.6386 on 1 procs for 1157 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7133296114 -19.7133949629 -19.7133949629 Force two-norm initial, final = 0.0306358 7.0561e-10 Force max component initial, final = 0.0222154 6.51925e-10 Final line search alpha, max atom move = 1 6.51925e-10 Iterations, force evaluations = 1157 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.161 | 23.161 | 23.161 | 0.0 | 97.98 Neigh | 0.014915 | 0.014915 | 0.014915 | 0.0 | 0.06 Comm | 0.12023 | 0.12023 | 0.12023 | 0.0 | 0.51 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.0015726 | 0.0015726 | 0.0015726 | 0.0 | 0.01 Other | | 0.3401 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134879 ave 134879 max 134879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134879 Ave neighs/atom = 1162.75 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 : 692959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692959 -19.70899 -19.70899 5.0364202 -6.0911667 6.0995042 15.100923 -19.70899 0 693000 -19.709172 -19.709172 0.12801315 1.9387213 -1.2568082 -0.29787366 -19.709172 0 693100 -19.709181 -19.709181 -0.017497966 -0.1053494 0.10391469 -0.051059184 -19.709181 0 693200 -19.709182 -19.709182 0.22657241 0.28198273 0.28319112 0.11454337 -19.709182 0 693300 -19.709182 -19.709182 -0.038160597 -0.14944175 0.0046332048 0.03032675 -19.709182 0 693400 -19.709183 -19.709183 0.038489501 -0.0094646994 0.073555306 0.051377897 -19.709183 0 693500 -19.709183 -19.709183 -0.0075821146 -0.014251924 -0.0034748596 -0.00501956 -19.709183 0 693600 -19.709183 -19.709183 -0.014538625 -0.021037924 -0.019735923 -0.0028420284 -19.709183 0 693700 -19.709183 -19.709183 -1.0700363e-06 -0.0007062997 0.00027591903 0.00042717056 -19.709183 0 693800 -19.709183 -19.709183 -0.00021490291 -0.00015419166 -0.00028968717 -0.0002008299 -19.709183 0 693900 -19.709183 -19.709183 -7.2335121e-06 4.1589437e-05 2.3619451e-05 -8.6909425e-05 -19.709183 0 694000 -19.709183 -19.709183 6.6624508e-07 9.8408936e-08 1.3190166e-06 5.8130975e-07 -19.709183 0 694100 -19.709183 -19.709183 6.710909e-08 8.9344262e-10 1.1956716e-07 8.0866672e-08 -19.709183 0 694157 -19.709183 -19.709183 -3.689757e-10 -4.8703703e-10 -2.0017761e-09 1.3818861e-09 -19.709183 0 Loop time of 24.6295 on 1 procs for 1198 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7089904948 -19.7091832939 -19.7091832939 Force two-norm initial, final = 0.0742281 1.0482e-11 Force max component initial, final = 0.0633357 8.396e-12 Final line search alpha, max atom move = 1 8.396e-12 Iterations, force evaluations = 1198 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.098 | 24.098 | 24.098 | 0.0 | 97.84 Neigh | 0.046847 | 0.046847 | 0.046847 | 0.0 | 0.19 Comm | 0.12665 | 0.12665 | 0.12665 | 0.0 | 0.51 Output | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.00 Modify | 0.0016017 | 0.0016017 | 0.0016017 | 0.0 | 0.01 Other | | 0.3562 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134847 ave 134847 max 134847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134847 Ave neighs/atom = 1162.47 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 : 694157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694157 -19.701409 -19.701409 9.0204593 -6.3774878 6.8529947 26.585871 -19.701409 0 694200 -19.701841 -19.701841 -0.45647899 0.15121323 -0.67272215 -0.84792805 -19.701841 0 694300 -19.701872 -19.701872 -0.20406959 -0.056060465 -0.28940797 -0.26674033 -19.701872 0 694400 -19.701873 -19.701873 -0.0098869653 -0.0040941927 -0.0082820401 -0.017284663 -19.701873 0 694500 -19.701873 -19.701873 -0.0065925755 -0.0056864697 -0.0065706814 -0.0075205754 -19.701873 0 694600 -19.701873 -19.701873 0.0059647449 0.014816982 -0.022045372 0.025122625 -19.701873 0 694700 -19.701873 -19.701873 -0.00058478783 -0.00052205312 -0.0010748269 -0.00015748344 -19.701873 0 694800 -19.701873 -19.701873 -1.9663917e-05 1.825653e-05 -7.6090379e-06 -6.9639244e-05 -19.701873 0 694900 -19.701873 -19.701873 2.4311408e-07 1.5421954e-06 -1.0434506e-05 9.6216532e-06 -19.701873 0 695000 -19.701873 -19.701873 6.7082329e-06 1.7009556e-05 4.2398995e-06 -1.1247573e-06 -19.701873 0 695100 -19.701873 -19.701873 -1.0668666e-08 -7.547667e-09 -1.6361585e-08 -8.0967467e-09 -19.701873 0 695200 -19.701873 -19.701873 3.4797313e-11 1.6243103e-10 -1.0363144e-10 4.5592345e-11 -19.701873 0 695234 -19.701873 -19.701873 -4.8635546e-11 8.2143428e-11 -1.0825615e-10 -1.1979392e-10 -19.701873 0 Loop time of 22.2512 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7014087925 -19.7018726525 -19.7018726525 Force two-norm initial, final = 0.120223 9.98037e-13 Force max component initial, final = 0.111521 5.02475e-13 Final line search alpha, max atom move = 1 5.02475e-13 Iterations, force evaluations = 1077 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.74 | 21.74 | 21.74 | 0.0 | 97.70 Neigh | 0.074004 | 0.074004 | 0.074004 | 0.0 | 0.33 Comm | 0.11553 | 0.11553 | 0.11553 | 0.0 | 0.52 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.00 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.01 Other | | 0.3198 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134799 ave 134799 max 134799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134799 Ave neighs/atom = 1162.06 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 : 695234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695234 -19.692391 -19.692391 11.152574 -6.1937204 6.8976921 32.753751 -19.692391 0 695300 -19.693028 -19.693028 -0.0027728877 -0.57854278 -0.10011395 0.67033807 -19.693028 0 695400 -19.693052 -19.693052 -0.2550218 -0.17434754 -0.35832898 -0.23238888 -19.693052 0 695500 -19.693052 -19.693052 0.010473691 -0.047589688 0.011907491 0.067103269 -19.693052 0 695600 -19.693052 -19.693052 -0.00019156494 0.0049696014 -2.2641582e-05 -0.0055216546 -19.693052 0 695700 -19.693052 -19.693052 -0.0066885569 -0.024273734 0.007275144 -0.0030670809 -19.693052 0 695800 -19.693052 -19.693052 -3.6880792e-05 -1.516421e-05 -7.4310734e-05 -2.1167433e-05 -19.693052 0 695855 -19.693052 -19.693052 4.3508145e-06 8.8127093e-05 -4.7223054e-05 -2.7851596e-05 -19.693052 0 Loop time of 12.7133 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6923911522 -19.6930518749 -19.6930518749 Force two-norm initial, final = 0.14521 4.38807e-07 Force max component initial, final = 0.137429 3.69943e-07 Final line search alpha, max atom move = 1 3.69943e-07 Iterations, force evaluations = 621 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.401 | 12.401 | 12.401 | 0.0 | 97.54 Neigh | 0.061811 | 0.061811 | 0.061811 | 0.0 | 0.49 Comm | 0.067203 | 0.067203 | 0.067203 | 0.0 | 0.53 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.01 Other | | 0.1822 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134779 ave 134779 max 134779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134779 Ave neighs/atom = 1161.89 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695855 -19.683327 -19.683327 11.555402 -5.7210722 6.3823875 34.004891 -19.683327 0 695900 -19.683977 -19.683977 -0.24720903 0.31408046 -1.6840415 0.628334 -19.683977 0 696000 -19.68402 -19.68402 -0.10727692 -0.14874649 0.089278159 -0.26236245 -19.68402 0 696100 -19.684024 -19.684024 0.0094024778 -0.1226303 0.07264506 0.078192678 -19.684024 0 696200 -19.684024 -19.684024 0.0014151923 0.0010023122 -0.0075487211 0.010791986 -19.684024 0 696300 -19.684024 -19.684024 0.0025253897 0.0018896855 -0.00038700745 0.0060734909 -19.684024 0 696400 -19.684024 -19.684024 0.0024465066 -0.000346559 0.0054507124 0.0022353665 -19.684024 0 696500 -19.684025 -19.684025 7.4030339e-05 0.00015020914 0.00014171804 -6.9836158e-05 -19.684025 0 696600 -19.684025 -19.684025 4.9029584e-05 5.070048e-05 6.591768e-05 3.0470591e-05 -19.684025 0 696617 -19.684025 -19.684025 -2.2293616e-06 -2.8161303e-08 -3.6607352e-06 -2.9991884e-06 -19.684025 0 Loop time of 15.8138 on 1 procs for 762 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 = -19.683327498 -19.6840245001 -19.6840245001 Force two-norm initial, final = 0.149634 6.69651e-08 Force max component initial, final = 0.142725 1.53688e-08 Final line search alpha, max atom move = 0.5 7.68441e-09 Iterations, force evaluations = 762 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.408 | 15.408 | 15.408 | 0.0 | 97.43 Neigh | 0.093408 | 0.093408 | 0.093408 | 0.0 | 0.59 Comm | 0.084002 | 0.084002 | 0.084002 | 0.0 | 0.53 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.01 Other | | 0.2271 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134750 ave 134750 max 134750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134750 Ave neighs/atom = 1161.64 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 : 696617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696617 -19.675053 -19.675053 10.802883 -5.0005421 5.5259805 31.88321 -19.675053 0 696700 -19.675651 -19.675651 0.35712862 0.16555979 0.20121155 0.70461453 -19.675651 0 696800 -19.67566 -19.67566 -0.11581736 -0.26397782 0.003416947 -0.086891205 -19.67566 0 696900 -19.67566 -19.67566 0.082579189 -0.0019355609 0.16620671 0.083466416 -19.67566 0 697000 -19.675661 -19.675661 0.18445006 0.38106865 0.0052919736 0.16698957 -19.675661 0 697100 -19.675661 -19.675661 -0.018691279 -0.026094655 -0.021015752 -0.0089634297 -19.675661 0 697200 -19.675661 -19.675661 -0.0010320865 -0.0062207937 0.026032908 -0.022908373 -19.675661 0 697300 -19.675661 -19.675661 0.00013195598 0.001890669 0.0099801541 -0.011474955 -19.675661 0 697400 -19.675661 -19.675661 -0.0035140089 -0.00089021758 -0.0049122075 -0.0047396015 -19.675661 0 697405 -19.675661 -19.675661 0.001415222 0.0017901601 0.0017699583 0.00068554759 -19.675661 0 Loop time of 15.9391 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6750531867 -19.6756609224 -19.6756609224 Force two-norm initial, final = 0.139736 1.14891e-05 Force max component initial, final = 0.133865 7.51931e-06 Final line search alpha, max atom move = 1 7.51931e-06 Iterations, force evaluations = 788 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.544 | 15.544 | 15.544 | 0.0 | 97.52 Neigh | 0.078248 | 0.078248 | 0.078248 | 0.0 | 0.49 Comm | 0.085081 | 0.085081 | 0.085081 | 0.0 | 0.53 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.00 Modify | 0.0010829 | 0.0010829 | 0.0010829 | 0.0 | 0.01 Other | | 0.2302 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134673 ave 134673 max 134673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134673 Ave neighs/atom = 1160.97 Neighbor list builds = 32 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 : 697405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697405 -19.668009 -19.668009 9.2658363 -4.2466736 4.5097903 27.534392 -19.668009 0 697500 -19.668457 -19.668457 -0.054787043 -0.23961608 0.035294951 0.039959997 -19.668457 0 697600 -19.668466 -19.668466 0.026593325 -0.027442044 0.032154263 0.075067755 -19.668466 0 697700 -19.668466 -19.668466 0.0017304195 0.0076195483 0.012740261 -0.015168551 -19.668466 0 697800 -19.668466 -19.668466 0.0082070616 0.012230063 0.0033895881 0.0090015334 -19.668466 0 697900 -19.668466 -19.668466 0.0068266302 -0.0031971211 0.015499728 0.0081772834 -19.668466 0 698000 -19.668466 -19.668466 -0.00013519959 -0.0004626898 0.00015063014 -9.3539105e-05 -19.668466 0 698100 -19.668466 -19.668466 -3.9675624e-05 -2.7347383e-05 -6.135731e-05 -3.0322179e-05 -19.668466 0 698105 -19.668466 -19.668466 0.00022211 0.00046171245 2.2762049e-05 0.00018185549 -19.668466 0 Loop time of 14.3076 on 1 procs for 700 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6680089792 -19.6684659691 -19.6684659691 Force two-norm initial, final = 0.120479 2.08903e-06 Force max component initial, final = 0.115643 1.93986e-06 Final line search alpha, max atom move = 1 1.93986e-06 Iterations, force evaluations = 700 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.914 | 13.914 | 13.914 | 0.0 | 97.25 Neigh | 0.10896 | 0.10896 | 0.10896 | 0.0 | 0.76 Comm | 0.077949 | 0.077949 | 0.077949 | 0.0 | 0.54 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.01 Other | | 0.2058 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134659 ave 134659 max 134659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134659 Ave neighs/atom = 1160.85 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 698105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698105 -19.662404 -19.662404 7.4611812 -3.2864244 3.5119504 22.158018 -19.662404 0 698200 -19.662701 -19.662701 0.063238403 0.094148757 -0.6044791 0.70004556 -19.662701 0 698300 -19.662703 -19.662703 -0.13978157 -0.096974284 -0.19164842 -0.13072201 -19.662703 0 698400 -19.662703 -19.662703 0.0020254257 0.0024991581 0.0025516155 0.0010255035 -19.662703 0 698500 -19.662703 -19.662703 -0.0017921506 -0.0025569068 -0.0046512441 0.0018316991 -19.662703 0 698600 -19.662703 -19.662703 -0.00083616938 -0.00086958799 -0.0013556018 -0.00028331837 -19.662703 0 698700 -19.662703 -19.662703 -3.1347451e-06 -2.3959014e-06 -3.5017782e-06 -3.5065558e-06 -19.662703 0 698800 -19.662703 -19.662703 -1.5613466e-08 -1.9470241e-09 9.0139986e-10 -4.5794774e-08 -19.662703 0 Loop time of 14.19 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6624038915 -19.6627033521 -19.6627033521 Force two-norm initial, final = 0.096812 2.83972e-10 Force max component initial, final = 0.0930896 1.92388e-10 Final line search alpha, max atom move = 1 1.92388e-10 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.855 | 13.855 | 13.855 | 0.0 | 97.64 Neigh | 0.055267 | 0.055267 | 0.055267 | 0.0 | 0.39 Comm | 0.074738 | 0.074738 | 0.074738 | 0.0 | 0.53 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.01 Other | | 0.2042 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134572 ave 134572 max 134572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134572 Ave neighs/atom = 1160.1 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 : 698800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698800 -19.658329 -19.658329 5.4145096 -2.395879 2.4780248 16.161383 -19.658329 0 698900 -19.658485 -19.658485 0.32968075 -0.045005122 0.42896451 0.60508287 -19.658485 0 699000 -19.658489 -19.658489 0.039223358 -0.14801223 -0.0060752199 0.27175752 -19.658489 0 699100 -19.658491 -19.658491 0.095594865 0.20989426 0.095847883 -0.018957546 -19.658491 0 699200 -19.658494 -19.658494 0.054634898 0.082453044 0.020136316 0.061315334 -19.658494 0 699300 -19.658494 -19.658494 -0.0037300151 -0.0039110012 -0.012466592 0.0051875481 -19.658494 0 699400 -19.658494 -19.658494 -0.0030843392 -0.0065055649 0.0061021785 -0.0088496312 -19.658494 0 699500 -19.658494 -19.658494 0.00056043286 0.00053745284 0.00094508283 0.00019876292 -19.658494 0 699600 -19.658494 -19.658494 0.00078683364 0.00089145184 0.00052813575 0.00094091331 -19.658494 0 699700 -19.658494 -19.658494 -0.00034551845 -0.00028475505 -0.00039945745 -0.00035234284 -19.658494 0 699713 -19.658494 -19.658494 0.00029116515 0.0002480412 0.00037745646 0.00024799779 -19.658494 0 Loop time of 18.6261 on 1 procs for 913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6583291997 -19.658493609 -19.658493609 Force two-norm initial, final = 0.0705874 2.17327e-06 Force max component initial, final = 0.0679128 1.58639e-06 Final line search alpha, max atom move = 1 1.58639e-06 Iterations, force evaluations = 913 1825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.233 | 18.233 | 18.233 | 0.0 | 97.89 Neigh | 0.026057 | 0.026057 | 0.026057 | 0.0 | 0.14 Comm | 0.095781 | 0.095781 | 0.095781 | 0.0 | 0.51 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.001246 | 0.001246 | 0.001246 | 0.0 | 0.01 Other | | 0.2693 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134581 ave 134581 max 134581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134581 Ave neighs/atom = 1160.18 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 : 699713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699713 -19.655817 -19.655817 3.3236323 -1.4529706 1.4995073 9.9243603 -19.655817 0 699800 -19.655884 -19.655884 -0.067079804 -0.017686846 -0.1903733 0.0068207289 -19.655884 0 699900 -19.655884 -19.655884 -0.04659608 0.012271495 -0.12746481 -0.02459492 -19.655884 0 700000 -19.655884 -19.655884 -0.055585574 -0.054373293 -0.12276062 0.010377187 -19.655884 0 700100 -19.655885 -19.655885 -0.0087384979 -0.037319585 -0.0059035215 0.017007613 -19.655885 0 700200 -19.655885 -19.655885 -0.0065052989 -0.010807754 -0.0051893055 -0.0035188374 -19.655885 0 700300 -19.655885 -19.655885 -0.00057663806 -0.0021656133 0.0018319399 -0.0013962407 -19.655885 0 700400 -19.655885 -19.655885 0.00030764325 -0.0008969045 0.0018065301 1.3304181e-05 -19.655885 0 700437 -19.655885 -19.655885 1.6433895e-08 2.5363691e-08 -1.6142371e-06 1.6381751e-06 -19.655885 0 Loop time of 14.8528 on 1 procs for 724 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 = -19.6558167266 -19.6558845232 -19.6558845232 Force two-norm initial, final = 0.0433817 2.29156e-07 Force max component initial, final = 0.0417112 6.42319e-08 Final line search alpha, max atom move = 0.5 3.2116e-08 Iterations, force evaluations = 724 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.532 | 14.532 | 14.532 | 0.0 | 97.84 Neigh | 0.027545 | 0.027545 | 0.027545 | 0.0 | 0.19 Comm | 0.076789 | 0.076789 | 0.076789 | 0.0 | 0.52 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.01 Other | | 0.2154 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134509 ave 134509 max 134509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134509 Ave neighs/atom = 1159.56 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 : 700437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700437 -19.654875 -19.654875 1.2734627 -0.53469693 0.56933434 3.7857506 -19.654875 0 700500 -19.65489 -19.65489 -0.081324669 -0.14609134 -0.11210096 0.01421829 -19.65489 0 700600 -19.654891 -19.654891 -0.076539626 -0.071435931 -0.052410915 -0.10577203 -19.654891 0 700700 -19.654891 -19.654891 -0.020819099 0.012874106 -0.017210086 -0.058121318 -19.654891 0 700800 -19.654891 -19.654891 -0.0035983835 -0.0044938681 -0.00090282572 -0.0053984567 -19.654891 0 700900 -19.654891 -19.654891 -1.9211393e-05 -2.4429212e-05 -3.8514592e-05 5.3096248e-06 -19.654891 0 701000 -19.654891 -19.654891 -1.7452449e-06 -1.6806144e-06 -1.7513223e-06 -1.8037979e-06 -19.654891 0 701059 -19.654891 -19.654891 3.8547575e-08 2.0611759e-07 -1.195839e-07 2.9109032e-08 -19.654891 0 Loop time of 12.6277 on 1 procs for 622 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 = -19.654875107 -19.6548912973 -19.6548912973 Force two-norm initial, final = 0.0167119 3.10113e-09 Force max component initial, final = 0.0159129 8.6643e-10 Final line search alpha, max atom move = 0.5 4.33215e-10 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.359 | 12.359 | 12.359 | 0.0 | 97.88 Neigh | 0.019437 | 0.019437 | 0.019437 | 0.0 | 0.15 Comm | 0.065026 | 0.065026 | 0.065026 | 0.0 | 0.51 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.01 Other | | 0.1828 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134478 ave 134478 max 134478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134478 Ave neighs/atom = 1159.29 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 : 701059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701059 -19.655507 -19.655507 -0.73745564 0.37613329 -0.3270467 -2.2614535 -19.655507 0 701100 -19.655517 -19.655517 0.041171072 -0.27754838 -0.033684726 0.43474633 -19.655517 0 701200 -19.655517 -19.655517 0.066122679 0.044523705 0.067429184 0.086415147 -19.655517 0 701300 -19.655517 -19.655517 -0.00036528605 0.0076507081 -0.01015485 0.0014082839 -19.655517 0 701400 -19.655517 -19.655517 -0.0080909078 -0.0050158544 -0.0037650075 -0.015491862 -19.655517 0 701500 -19.655517 -19.655517 0.00092005089 0.00094677479 0.0015676675 0.00024571035 -19.655517 0 701600 -19.655517 -19.655517 -0.0014411819 -0.003085016 -5.0263353e-05 -0.0011882665 -19.655517 0 701605 -19.655517 -19.655517 -8.9700653e-05 9.7503183e-05 -0.00037741812 1.0812979e-05 -19.655517 0 Loop time of 11.1365 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6555068186 -19.6555174968 -19.6555174968 Force two-norm initial, final = 0.0102194 2.00956e-06 Force max component initial, final = 0.00950613 1.58646e-06 Final line search alpha, max atom move = 1 1.58646e-06 Iterations, force evaluations = 546 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.904 | 10.904 | 10.904 | 0.0 | 97.91 Neigh | 0.013979 | 0.013979 | 0.013979 | 0.0 | 0.13 Comm | 0.057094 | 0.057094 | 0.057094 | 0.0 | 0.51 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.01 Other | | 0.1604 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134509 ave 134509 max 134509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134509 Ave neighs/atom = 1159.56 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701605 -19.657711 -19.657711 -2.7317505 1.2052574 -1.2136923 -8.1868166 -19.657711 0 701700 -19.657761 -19.657761 -0.030779184 -0.0019098946 -0.049577513 -0.040850143 -19.657761 0 701800 -19.657762 -19.657762 0.012713748 0.035307341 -0.030846529 0.033680432 -19.657762 0 701900 -19.657762 -19.657762 0.0023805385 0.0047632564 0.0068820878 -0.0045037289 -19.657762 0 702000 -19.657762 -19.657762 -0.0034322064 -0.0031069104 -0.0070095204 -0.00018018832 -19.657762 0 702100 -19.657762 -19.657762 -0.0013093218 -0.00154055 -0.001120509 -0.0012669065 -19.657762 0 702200 -19.657762 -19.657762 -0.00021408945 -0.00032424535 -9.3030714e-05 -0.00022499228 -19.657762 0 702300 -19.657762 -19.657762 -0.00073759769 -0.00091805279 9.4508185e-05 -0.0013892485 -19.657762 0 702318 -19.657762 -19.657762 8.483445e-07 2.1527888e-05 1.7354917e-05 -3.6337771e-05 -19.657762 0 Loop time of 14.5354 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.657711265 -19.6577616622 -19.6577616622 Force two-norm initial, final = 0.0357906 3.06785e-07 Force max component initial, final = 0.0344128 1.52744e-07 Final line search alpha, max atom move = 0.5 7.63722e-08 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.23 | 14.23 | 14.23 | 0.0 | 97.90 Neigh | 0.018019 | 0.018019 | 0.018019 | 0.0 | 0.12 Comm | 0.074719 | 0.074719 | 0.074719 | 0.0 | 0.51 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.01 Other | | 0.2113 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134567 ave 134567 max 134567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134567 Ave neighs/atom = 1160.06 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702318 -19.661481 -19.661481 -4.5781479 2.0951333 -2.0719965 -13.757581 -19.661481 0 702400 -19.661607 -19.661607 -0.20651839 -0.26818835 -0.11586223 -0.23550458 -19.661607 0 702500 -19.661609 -19.661609 -0.26134908 -0.37420674 -0.3311674 -0.078673101 -19.661609 0 702600 -19.66161 -19.66161 -0.13528711 -0.091974441 -0.085235662 -0.22865124 -19.66161 0 702700 -19.661613 -19.661613 -0.02815588 0.0028469082 -0.084163619 -0.0031509283 -19.661613 0 702800 -19.661613 -19.661613 -0.0018556985 -0.00082161321 -0.0021442899 -0.0026011924 -19.661613 0 702900 -19.661613 -19.661613 -0.00023526267 0.00013052477 -0.00030189172 -0.00053442105 -19.661613 0 703000 -19.661613 -19.661613 -7.9186712e-06 1.2725134e-05 -1.0393648e-05 -2.60875e-05 -19.661613 0 703034 -19.661613 -19.661613 -3.2351202e-07 1.7216961e-06 -3.5631475e-07 -2.3359174e-06 -19.661613 0 Loop time of 14.6729 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6614809411 -19.661613031 -19.661613031 Force two-norm initial, final = 0.0601141 6.37623e-08 Force max component initial, final = 0.0578237 1.37714e-08 Final line search alpha, max atom move = 0.5 6.88569e-09 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.336 | 14.336 | 14.336 | 0.0 | 97.70 Neigh | 0.04824 | 0.04824 | 0.04824 | 0.0 | 0.33 Comm | 0.07647 | 0.07647 | 0.07647 | 0.0 | 0.52 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.01 Other | | 0.2113 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134573 ave 134573 max 134573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134573 Ave neighs/atom = 1160.11 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 : 703034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703034 -19.666783 -19.666783 -6.3714584 2.8325533 -2.9163981 -19.030531 -19.666783 0 703100 -19.667022 -19.667022 -0.30767272 0.062524849 -0.1851873 -0.8003557 -19.667022 0 703200 -19.66703 -19.66703 0.051911228 -0.06750921 0.23105293 -0.0078100329 -19.66703 0 703300 -19.667031 -19.667031 -0.017853917 -0.06237315 -0.18711943 0.19593083 -19.667031 0 703400 -19.667033 -19.667033 0.093664437 -0.004384672 0.082586269 0.20279171 -19.667033 0 703500 -19.667033 -19.667033 0.0056835633 -0.0070602287 0.020919427 0.0031914915 -19.667033 0 703600 -19.667033 -19.667033 0.0056740986 0.012765597 -0.00026439836 0.0045210971 -19.667033 0 703700 -19.667033 -19.667033 0.0051317426 0.0017284749 0.0083403429 0.0053264098 -19.667033 0 703800 -19.667033 -19.667033 0.00024795623 -0.0036188737 0.00077378191 0.0035889605 -19.667033 0 703825 -19.667033 -19.667033 0.00012060225 3.9871321e-05 0.00031178942 1.0145999e-05 -19.667033 0 Loop time of 15.9466 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6667832311 -19.6670328615 -19.6670328615 Force two-norm initial, final = 0.0831006 1.42328e-06 Force max component initial, final = 0.0799733 1.30999e-06 Final line search alpha, max atom move = 1 1.30999e-06 Iterations, force evaluations = 791 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.542 | 15.542 | 15.542 | 0.0 | 97.46 Neigh | 0.085917 | 0.085917 | 0.085917 | 0.0 | 0.54 Comm | 0.085576 | 0.085576 | 0.085576 | 0.0 | 0.54 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.01 Other | | 0.2318 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134604 ave 134604 max 134604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134604 Ave neighs/atom = 1160.38 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 : 703825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703825 -19.673531 -19.673531 -7.9427675 3.5997501 -3.7514449 -23.676608 -19.673531 0 703900 -19.673915 -19.673915 -0.064200398 -0.10465042 -0.079564333 -0.0083864399 -19.673915 0 704000 -19.67392 -19.67392 -0.041371797 -0.25318971 -0.06586049 0.1949348 -19.67392 0 704100 -19.673921 -19.673921 -0.058256932 -0.1284995 -0.052609409 0.0063381143 -19.673921 0 704200 -19.673921 -19.673921 0.03152894 0.033049396 0.014883409 0.046654015 -19.673921 0 704300 -19.673921 -19.673921 0.0021741285 0.0043372565 0.0011042385 0.0010808905 -19.673921 0 704400 -19.673921 -19.673921 -0.00034533588 -0.00044100603 -0.00021201224 -0.00038298937 -19.673921 0 704500 -19.673921 -19.673921 3.3006341e-06 -1.088937e-05 7.5996211e-06 1.3191651e-05 -19.673921 0 704600 -19.673921 -19.673921 -1.504443e-05 -1.4261627e-05 -1.8653778e-05 -1.2217884e-05 -19.673921 0 704700 -19.673921 -19.673921 -2.7082243e-07 -1.869819e-07 -2.5455437e-07 -3.7093102e-07 -19.673921 0 704800 -19.673921 -19.673921 -1.3016734e-09 1.5669984e-08 1.9269296e-08 -3.88443e-08 -19.673921 0 704900 -19.673921 -19.673921 2.6167262e-09 6.0468627e-08 -4.6501954e-08 -6.1164952e-09 -19.673921 0 705000 -19.673921 -19.673921 -1.9430205e-09 -1.5993658e-08 1.2898625e-08 -2.734028e-09 -19.673921 0 705014 -19.673921 -19.673921 -6.9153604e-08 -8.1439947e-08 -7.8613033e-08 -4.7407833e-08 -19.673921 0 Loop time of 24.4427 on 1 procs for 1189 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6735310457 -19.6739206977 -19.6739206977 Force two-norm initial, final = 0.103489 5.16616e-10 Force max component initial, final = 0.0994757 3.42049e-10 Final line search alpha, max atom move = 1 3.42049e-10 Iterations, force evaluations = 1189 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.87 | 23.87 | 23.87 | 0.0 | 97.66 Neigh | 0.090395 | 0.090395 | 0.090395 | 0.0 | 0.37 Comm | 0.12747 | 0.12747 | 0.12747 | 0.0 | 0.52 Output | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.00 Modify | 0.0015709 | 0.0015709 | 0.0015709 | 0.0 | 0.01 Other | | 0.3529 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134584 ave 134584 max 134584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134584 Ave neighs/atom = 1160.21 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 : 705014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705014 -19.681526 -19.681526 -9.265941 4.186383 -4.5823652 -27.401841 -19.681526 0 705100 -19.682047 -19.682047 0.12028201 0.13765884 0.11380762 0.10937957 -19.682047 0 705200 -19.682054 -19.682054 -0.100709 -0.17325004 -0.1475539 0.018676926 -19.682054 0 705300 -19.682054 -19.682054 0.040241602 0.028476981 0.046707123 0.045540701 -19.682054 0 705400 -19.682055 -19.682055 -0.0091234241 -0.011618783 -0.0059260394 -0.0098254497 -19.682055 0 705500 -19.682055 -19.682055 -0.00030130405 0.0004859908 4.7919052e-05 -0.001437822 -19.682055 0 705600 -19.682055 -19.682055 0.00011308952 0.00014482168 0.00015592793 3.8518951e-05 -19.682055 0 705700 -19.682055 -19.682055 2.0323792e-06 5.8382258e-07 -1.3339818e-06 6.8472968e-06 -19.682055 0 705766 -19.682055 -19.682055 8.5377619e-08 3.8321587e-07 -1.356999e-09 -1.2572602e-07 -19.682055 0 Loop time of 15.4252 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.681526176 -19.6820545409 -19.6820545409 Force two-norm initial, final = 0.119921 1.72238e-09 Force max component initial, final = 0.115095 1.60896e-09 Final line search alpha, max atom move = 1 1.60896e-09 Iterations, force evaluations = 752 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.006 | 15.006 | 15.006 | 0.0 | 97.28 Neigh | 0.11022 | 0.11022 | 0.11022 | 0.0 | 0.71 Comm | 0.084195 | 0.084195 | 0.084195 | 0.0 | 0.55 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.00099897 | 0.00099897 | 0.00099897 | 0.0 | 0.01 Other | | 0.2239 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134676 ave 134676 max 134676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134676 Ave neighs/atom = 1161 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 : 705766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705766 -19.690371 -19.690371 -10.027856 4.7943278 -5.3002296 -29.577665 -19.690371 0 705800 -19.69094 -19.69094 -0.46140996 -0.20907286 -0.3908218 -0.78433522 -19.69094 0 705900 -19.690995 -19.690995 0.092368033 0.24215692 -0.15008958 0.18503676 -19.690995 0 706000 -19.690996 -19.690996 -0.19847785 -0.27448382 -0.24667254 -0.074277193 -19.690996 0 706100 -19.690996 -19.690996 -0.052096112 -0.078028375 0.01575763 -0.09401759 -19.690996 0 706200 -19.690996 -19.690996 0.0019436884 -0.0024482566 -0.0230899 0.031369222 -19.690996 0 706300 -19.690996 -19.690996 -0.00054202954 -0.0022748342 -8.5434857e-05 0.00073418048 -19.690996 0 706400 -19.690996 -19.690996 9.9771928e-05 0.00013519234 5.2747031e-05 0.00011137641 -19.690996 0 706500 -19.690996 -19.690996 -4.091229e-05 -3.4308467e-06 -7.0861616e-06 -0.00011221986 -19.690996 0 706600 -19.690996 -19.690996 4.997789e-07 2.3556519e-06 2.1833734e-06 -3.0396886e-06 -19.690996 0 706700 -19.690996 -19.690996 8.3507273e-07 1.0214782e-06 1.0029099e-06 4.8083006e-07 -19.690996 0 706800 -19.690996 -19.690996 1.8400363e-07 -1.0239465e-07 -7.7831354e-08 7.3223689e-07 -19.690996 0 706826 -19.690996 -19.690996 -1.6184065e-11 1.1684751e-09 9.838114e-11 -1.3154084e-09 -19.690996 0 Loop time of 21.727 on 1 procs for 1060 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 = -19.6903714902 -19.6909958559 -19.6909958559 Force two-norm initial, final = 0.129848 2.80037e-11 Force max component initial, final = 0.124195 6.9403e-12 Final line search alpha, max atom move = 0.5 3.47015e-12 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.198 | 21.198 | 21.198 | 0.0 | 97.57 Neigh | 0.09828 | 0.09828 | 0.09828 | 0.0 | 0.45 Comm | 0.1147 | 0.1147 | 0.1147 | 0.0 | 0.53 Output | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.00 Modify | 0.00141 | 0.00141 | 0.00141 | 0.0 | 0.01 Other | | 0.3142 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134718 ave 134718 max 134718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134718 Ave neighs/atom = 1161.36 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 : 706826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706826 -19.699346 -19.699346 -9.9446514 5.2878846 -5.8524668 -29.269372 -19.699346 0 706900 -19.699942 -19.699942 -1.0715531 -5.0438195 2.1795087 -0.3503486 -19.699942 0 707000 -19.699967 -19.699967 0.0046118445 -0.050170326 -0.038748436 0.1027543 -19.699967 0 707100 -19.699967 -19.699967 0.071613362 0.14174704 0.044563775 0.028529267 -19.699967 0 707200 -19.699968 -19.699968 -0.15622257 -0.1718817 -0.10528111 -0.1915049 -19.699968 0 707300 -19.699968 -19.699968 0.0019227533 0.0047618804 0.0047536537 -0.0037472741 -19.699968 0 707400 -19.699968 -19.699968 0.0018867963 -0.015894899 0.0013737626 0.020181525 -19.699968 0 707500 -19.699968 -19.699968 0.0035184103 0.0023099197 0.002715805 0.0055295062 -19.699968 0 707600 -19.699968 -19.699968 -0.00076503819 -0.0021718296 -0.0023586646 0.0022353796 -19.699968 0 707700 -19.699968 -19.699968 9.9822353e-06 -2.3472324e-05 -2.4436133e-05 7.7855163e-05 -19.699968 0 707800 -19.699968 -19.699968 1.6080303e-05 1.0089322e-05 1.1119075e-05 2.7032512e-05 -19.699968 0 707819 -19.699968 -19.699968 7.2591246e-07 -6.7060951e-06 -7.8598414e-06 1.6743674e-05 -19.699968 0 Loop time of 20.4301 on 1 procs for 993 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6993463217 -19.6999680484 -19.6999680484 Force two-norm initial, final = 0.129326 8.40479e-08 Force max component initial, final = 0.122859 7.02861e-08 Final line search alpha, max atom move = 1 7.02861e-08 Iterations, force evaluations = 993 1985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.951 | 19.951 | 19.951 | 0.0 | 97.66 Neigh | 0.074603 | 0.074603 | 0.074603 | 0.0 | 0.37 Comm | 0.10714 | 0.10714 | 0.10714 | 0.0 | 0.52 Output | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.00 Modify | 0.001281 | 0.001281 | 0.001281 | 0.0 | 0.01 Other | | 0.2955 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134682 ave 134682 max 134682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134682 Ave neighs/atom = 1161.05 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 : 707819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707819 -19.707285 -19.707285 -8.6135858 5.6022663 -6.0868588 -25.356165 -19.707285 0 707900 -19.707756 -19.707756 -0.19389457 -0.092001948 0.093053637 -0.58273541 -19.707756 0 708000 -19.707762 -19.707762 -0.11040337 0.14661487 -0.17676363 -0.30106136 -19.707762 0 708100 -19.707762 -19.707762 -0.090187941 0.086958522 -0.13591083 -0.22161152 -19.707762 0 708200 -19.707764 -19.707764 0.016514794 0.019493173 0.015019396 0.015031812 -19.707764 0 708300 -19.707764 -19.707764 -0.054794488 -0.050353029 -0.067870836 -0.046159599 -19.707764 0 708400 -19.707764 -19.707764 -0.030353918 -0.041086022 -0.01855937 -0.031416364 -19.707764 0 708500 -19.707764 -19.707764 -0.021203486 -0.022189924 -0.01305239 -0.028368144 -19.707764 0 708600 -19.707764 -19.707764 -0.00043209775 -0.0075153333 0.0087029797 -0.0024839396 -19.707764 0 708700 -19.707764 -19.707764 -0.00032577144 0.0016700239 -0.0019371335 -0.00071020469 -19.707764 0 708800 -19.707764 -19.707764 -5.0806145e-05 0.00014413375 -0.00028860739 -7.9447963e-06 -19.707764 0 708900 -19.707764 -19.707764 8.7982633e-05 -0.00018613717 0.00046179352 -1.1708455e-05 -19.707764 0 709000 -19.707764 -19.707764 -8.893578e-05 -0.00014968958 -6.9127737e-05 -4.7990022e-05 -19.707764 0 709100 -19.707764 -19.707764 7.9640869e-07 1.675715e-06 -1.8659552e-07 9.0010654e-07 -19.707764 0 709161 -19.707764 -19.707764 7.0973919e-07 -3.045953e-06 5.2576249e-06 -8.2454402e-08 -19.707764 0 Loop time of 27.391 on 1 procs for 1342 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7072847779 -19.7077636513 -19.7077636513 Force two-norm initial, final = 0.113757 2.56443e-08 Force max component initial, final = 0.106398 2.2058e-08 Final line search alpha, max atom move = 1 2.2058e-08 Iterations, force evaluations = 1342 2682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.764 | 26.764 | 26.764 | 0.0 | 97.71 Neigh | 0.086977 | 0.086977 | 0.086977 | 0.0 | 0.32 Comm | 0.14288 | 0.14288 | 0.14288 | 0.0 | 0.52 Output | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.00 Modify | 0.0018117 | 0.0018117 | 0.0018117 | 0.0 | 0.01 Other | | 0.3951 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134784 ave 134784 max 134784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134784 Ave neighs/atom = 1161.93 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 : 709161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709161 -19.712592 -19.712592 -5.5933027 5.7006017 -5.8144717 -16.666038 -19.712592 0 709200 -19.71281 -19.71281 -0.16390138 -0.16611741 -0.17831066 -0.14727607 -19.71281 0 709300 -19.712825 -19.712825 0.092958763 0.12208432 0.073100087 0.083691885 -19.712825 0 709400 -19.712826 -19.712826 0.0057564037 -0.030691139 0.0040300125 0.043930338 -19.712826 0 709500 -19.712826 -19.712826 0.017619794 -0.0084474111 0.062254987 -0.00094819459 -19.712826 0 709600 -19.712826 -19.712826 0.0026077407 0.00063763382 0.0010974952 0.0060880931 -19.712826 0 709700 -19.712826 -19.712826 0.00049068577 2.6166336e-05 -0.00024303519 0.0016889262 -19.712826 0 709800 -19.712826 -19.712826 -4.4244673e-05 -5.0472517e-05 -6.2866896e-05 -1.9394607e-05 -19.712826 0 709867 -19.712826 -19.712826 4.5818741e-09 -7.11334e-08 1.1537402e-07 -3.0495e-08 -19.712826 0 Loop time of 14.4659 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7125916322 -19.7128264179 -19.7128264179 Force two-norm initial, final = 0.0791187 1.58999e-08 Force max component initial, final = 0.0699138 4.2874e-09 Final line search alpha, max atom move = 0.5 2.1437e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.121 | 14.121 | 14.121 | 0.0 | 97.61 Neigh | 0.059686 | 0.059686 | 0.059686 | 0.0 | 0.41 Comm | 0.075988 | 0.075988 | 0.075988 | 0.0 | 0.53 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.01 Other | | 0.2083 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134832 ave 134832 max 134832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134832 Ave neighs/atom = 1162.34 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 : 709867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709867 -19.713617 -19.713617 -0.80844154 5.4141824 -4.9298141 -2.9096929 -19.713617 0 709900 -19.713677 -19.713677 -0.043589961 -0.011782998 -0.10426029 -0.014726599 -19.713677 0 710000 -19.713682 -19.713682 -0.089273316 0.13790517 -0.21677099 -0.18895412 -19.713682 0 710100 -19.713683 -19.713683 0.18942977 0.29163434 0.028168654 0.24848632 -19.713683 0 710200 -19.713684 -19.713684 -0.054720434 -0.11855049 -0.12485551 0.0792447 -19.713684 0 710300 -19.713685 -19.713685 -0.14536511 -0.19029638 -0.041245121 -0.20455383 -19.713685 0 710400 -19.713685 -19.713685 -0.0067760959 -0.018548537 0.0027678527 -0.0045476034 -19.713685 0 710500 -19.713685 -19.713685 -0.0058099048 -0.0048270817 -0.010752264 -0.0018503687 -19.713685 0 710600 -19.713685 -19.713685 0.0027629532 -0.00019008318 0.005930178 0.0025487649 -19.713685 0 710700 -19.713685 -19.713685 0.0015582491 0.0038297703 0.00033277694 0.00051220008 -19.713685 0 710800 -19.713685 -19.713685 0.00025852469 -0.00027994516 0.00065236064 0.00040315858 -19.713685 0 710900 -19.713685 -19.713685 4.8133587e-05 0.00014545976 -5.9166722e-05 5.8107719e-05 -19.713685 0 711000 -19.713685 -19.713685 6.98149e-05 1.8486684e-05 0.00013813735 5.2820663e-05 -19.713685 0 711100 -19.713685 -19.713685 -1.5522915e-05 1.8099417e-06 -2.8611858e-05 -1.976683e-05 -19.713685 0 711200 -19.713685 -19.713685 4.307011e-07 9.7229009e-07 -7.9846002e-07 1.1182732e-06 -19.713685 0 711300 -19.713685 -19.713685 2.7202648e-07 2.3247768e-07 2.4316374e-07 3.4043801e-07 -19.713685 0 711340 -19.713685 -19.713685 -1.2337648e-08 -1.1128152e-07 1.1520021e-08 6.2748551e-08 -19.713685 0 Loop time of 30.3183 on 1 procs for 1473 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7136174734 -19.7136851905 -19.7136851905 Force two-norm initial, final = 0.0339465 6.4067e-10 Force max component initial, final = 0.0227085 4.66675e-10 Final line search alpha, max atom move = 1 4.66675e-10 Iterations, force evaluations = 1473 2943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.696 | 29.696 | 29.696 | 0.0 | 97.95 Neigh | 0.025703 | 0.025703 | 0.025703 | 0.0 | 0.08 Comm | 0.15516 | 0.15516 | 0.15516 | 0.0 | 0.51 Output | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.00 Modify | 0.0020027 | 0.0020027 | 0.0020027 | 0.0 | 0.01 Other | | 0.4391 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134873 ave 134873 max 134873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134873 Ave neighs/atom = 1162.7 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 : 711340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711340 -19.709445 -19.709445 5.0012749 4.5340962 -3.5031595 13.972888 -19.709445 0 711400 -19.709629 -19.709629 0.13119923 0.45694926 0.55240454 -0.6157561 -19.709629 0 711500 -19.709636 -19.709636 0.28592881 -0.12237788 0.71326867 0.26689565 -19.709636 0 711600 -19.709639 -19.709639 -0.20246328 0.12524572 -0.23023438 -0.50240118 -19.709639 0 711700 -19.70964 -19.70964 0.0049533306 0.019980898 0.036578525 -0.041699431 -19.70964 0 711800 -19.70964 -19.70964 -0.0015071837 -0.05203764 -0.10379314 0.15130923 -19.70964 0 711900 -19.70964 -19.70964 -8.1439923e-05 0.00019982794 -0.00016246652 -0.00028168119 -19.70964 0 712000 -19.70964 -19.70964 8.0274118e-05 2.0340435e-05 0.00012177927 9.8702654e-05 -19.70964 0 712046 -19.70964 -19.70964 -1.3731551e-07 -9.990273e-08 -9.1049791e-08 -2.2099402e-07 -19.70964 0 Loop time of 14.4362 on 1 procs for 706 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 = -19.7094454156 -19.7096401984 -19.7096401984 Force two-norm initial, final = 0.0648754 2.6602e-08 Force max component initial, final = 0.0586043 6.92803e-09 Final line search alpha, max atom move = 0.5 3.46401e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.116 | 14.116 | 14.116 | 0.0 | 97.78 Neigh | 0.035233 | 0.035233 | 0.035233 | 0.0 | 0.24 Comm | 0.074959 | 0.074959 | 0.074959 | 0.0 | 0.52 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.01 Other | | 0.2087 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134837 ave 134837 max 134837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134837 Ave neighs/atom = 1162.39 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 : 712046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712046 -19.700559 -19.700559 10.694901 3.184143 -1.790784 30.691345 -19.700559 0 712100 -19.701161 -19.701161 1.4010531 1.1248934 0.2269252 2.8513407 -19.701161 0 712200 -19.701189 -19.701189 -0.010696536 -0.013146141 -0.0041292483 -0.014814218 -19.701189 0 712300 -19.70119 -19.70119 0.01335595 0.13401106 -0.020623875 -0.073319338 -19.70119 0 712400 -19.70119 -19.70119 -1.9295994e-05 -1.7688287e-05 -2.5142611e-05 -1.5057085e-05 -19.70119 0 712410 -19.70119 -19.70119 -5.2572754e-07 0.00010311376 -3.6424296e-05 -6.8266643e-05 -19.70119 0 Loop time of 7.7077 on 1 procs for 364 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 = -19.7005591622 -19.7011900904 -19.7011900904 Force two-norm initial, final = 0.13217 1.27842e-06 Force max component initial, final = 0.128742 4.32685e-07 Final line search alpha, max atom move = 0.5 2.16342e-07 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4839 | 7.4839 | 7.4839 | 0.0 | 97.10 Neigh | 0.071157 | 0.071157 | 0.071157 | 0.0 | 0.92 Comm | 0.041879 | 0.041879 | 0.041879 | 0.0 | 0.54 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00049257 | 0.00049257 | 0.00049257 | 0.0 | 0.01 Other | | 0.1102 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134771 ave 134771 max 134771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134771 Ave neighs/atom = 1161.82 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712410 -19.68862 -19.68862 14.840493 1.5216085 -0.324044 43.323915 -19.68862 0 712500 -19.689724 -19.689724 0.12560603 -0.12995905 -0.38141177 0.8881889 -19.689724 0 712600 -19.689754 -19.689754 0.0040361135 0.017003719 0.45959012 -0.46448549 -19.689754 0 712700 -19.689754 -19.689754 -0.010127646 0.010861119 -0.01020504 -0.031039017 -19.689754 0 712800 -19.689754 -19.689754 -0.021987362 -0.037470004 -0.018346011 -0.010146071 -19.689754 0 712900 -19.689754 -19.689754 -0.00069074869 0.00067036266 -0.0063195019 0.0035768932 -19.689754 0 713000 -19.689754 -19.689754 -0.00017480186 0.00010721235 0.0002706828 -0.00090230074 -19.689754 0 713100 -19.689754 -19.689754 -9.8437307e-05 -0.00059637932 -2.6915426e-06 0.00030375894 -19.689754 0 713200 -19.689754 -19.689754 -9.4346473e-05 -0.0002214558 -8.5759746e-05 2.4176124e-05 -19.689754 0 713216 -19.689754 -19.689754 3.1593094e-06 0.00011251259 6.2149736e-05 -0.0001651844 -19.689754 0 Loop time of 16.5924 on 1 procs for 806 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6886195898 -19.6897544595 -19.6897544595 Force two-norm initial, final = 0.185212 9.73379e-07 Force max component initial, final = 0.181787 6.93057e-07 Final line search alpha, max atom move = 1 6.93057e-07 Iterations, force evaluations = 806 1611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.036 | 16.036 | 16.036 | 0.0 | 96.65 Neigh | 0.22366 | 0.22366 | 0.22366 | 0.0 | 1.35 Comm | 0.094673 | 0.094673 | 0.094673 | 0.0 | 0.57 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.01 Other | | 0.237 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134743 ave 134743 max 134743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134743 Ave neighs/atom = 1161.58 Neighbor list builds = 96 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713216 -19.675523 -19.675523 16.926297 -0.12101765 0.72132985 50.178578 -19.675523 0 713300 -19.676955 -19.676955 1.6183101 3.1616575 1.1623754 0.53089726 -19.676955 0 713400 -19.676973 -19.676973 -0.056097711 -0.006716243 -0.028461775 -0.13311512 -19.676973 0 713500 -19.676974 -19.676974 0.030383868 0.021711597 0.040996384 0.028443621 -19.676974 0 713600 -19.676974 -19.676974 0.0075200578 -0.0031338676 0.037300796 -0.011606755 -19.676974 0 713700 -19.676974 -19.676974 0.0015121599 0.0011366218 0.0013758016 0.0020240564 -19.676974 0 713800 -19.676974 -19.676974 2.7787264e-06 -3.6143993e-06 3.0029954e-06 8.9475831e-06 -19.676974 0 713900 -19.676974 -19.676974 -3.1873028e-06 -3.7704382e-06 -5.7479696e-06 -4.3500712e-08 -19.676974 0 713922 -19.676974 -19.676974 -1.0887309e-09 -2.8367929e-09 3.0857171e-09 -3.5151169e-09 -19.676974 0 Loop time of 14.6867 on 1 procs for 706 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 = -19.6755231221 -19.6769736226 -19.6769736226 Force two-norm initial, final = 0.214352 1.73607e-09 Force max component initial, final = 0.210637 3.62932e-10 Final line search alpha, max atom move = 0.5 1.81466e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.253 | 14.253 | 14.253 | 0.0 | 97.05 Neigh | 0.13945 | 0.13945 | 0.13945 | 0.0 | 0.95 Comm | 0.081261 | 0.081261 | 0.081261 | 0.0 | 0.55 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.01 Other | | 0.2118 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134692 ave 134692 max 134692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134692 Ave neighs/atom = 1161.14 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 : 713922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713922 -19.662673 -19.662673 17.18899 -1.4212722 1.3054408 51.682802 -19.662673 0 714000 -19.664151 -19.664151 -0.073449643 -0.25776878 0.098374072 -0.060954222 -19.664151 0 714100 -19.664172 -19.664172 0.048689745 0.14410424 0.12656292 -0.12459793 -19.664172 0 714200 -19.664173 -19.664173 0.0038830554 -0.12545819 -0.078848569 0.21595592 -19.664173 0 714300 -19.664175 -19.664175 0.012764141 0.0027600832 -0.0031619513 0.038694291 -19.664175 0 714400 -19.664175 -19.664175 -0.0014237235 -0.0014354387 -0.0035063438 0.00067061206 -19.664175 0 714500 -19.664175 -19.664175 0.00052339319 0.0002338536 0.0013272345 9.0914269e-06 -19.664175 0 714562 -19.664175 -19.664175 0.0014521902 0.0019184444 0.0025993512 -0.00016122482 -19.664175 0 Loop time of 13.3051 on 1 procs for 640 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6626733072 -19.6641746936 -19.6641746936 Force two-norm initial, final = 0.220907 1.36019e-05 Force max component initial, final = 0.217057 1.09217e-05 Final line search alpha, max atom move = 1 1.09217e-05 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.893 | 12.893 | 12.893 | 0.0 | 96.90 Neigh | 0.14408 | 0.14408 | 0.14408 | 0.0 | 1.08 Comm | 0.074498 | 0.074498 | 0.074498 | 0.0 | 0.56 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.01 Other | | 0.1922 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134612 ave 134612 max 134612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134612 Ave neighs/atom = 1160.45 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 : 714562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714562 -19.650859 -19.650859 16.195127 -2.3216729 1.5194296 49.387626 -19.650859 0 714600 -19.6521 -19.6521 5.5369853 3.2787435 7.4003115 5.9319008 -19.6521 0 714700 -19.652212 -19.652212 -0.098076879 -0.047421901 -0.16229325 -0.08451548 -19.652212 0 714800 -19.652213 -19.652213 0.0091722786 -0.023542139 0.034706791 0.016352184 -19.652213 0 714900 -19.652214 -19.652214 -0.0067935549 -0.063985664 0.066766929 -0.023161929 -19.652214 0 715000 -19.652214 -19.652214 0.0085453561 0.027631346 0.019553294 -0.021548572 -19.652214 0 715100 -19.652214 -19.652214 0.00088617059 0.0010344379 -0.00025281554 0.0018768894 -19.652214 0 715200 -19.652214 -19.652214 -1.4480527e-05 -0.00013424051 -0.00027955126 0.00037035019 -19.652214 0 715274 -19.652214 -19.652214 3.2737808e-06 2.7695881e-06 3.6992826e-06 3.3524716e-06 -19.652214 0 Loop time of 14.4797 on 1 procs for 712 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 = -19.6508588416 -19.6522138432 -19.6522138432 Force two-norm initial, final = 0.211291 8.40608e-08 Force max component initial, final = 0.207524 1.73273e-08 Final line search alpha, max atom move = 0.5 8.66363e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.03 | 14.03 | 14.03 | 0.0 | 96.89 Neigh | 0.15697 | 0.15697 | 0.15697 | 0.0 | 1.08 Comm | 0.082002 | 0.082002 | 0.082002 | 0.0 | 0.57 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.00 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.01 Other | | 0.2098 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134517 ave 134517 max 134517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134517 Ave neighs/atom = 1159.63 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 : 715274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715274 -19.648063 -19.648063 5.1499962 1.1161793 -1.4621719 15.795981 -19.648063 0 715300 -19.648197 -19.648197 -0.20941253 -0.19038236 -0.31774708 -0.12010816 -19.648197 0 715400 -19.648211 -19.648211 -0.0055884926 0.048226685 -0.010147075 -0.054845087 -19.648211 0 715500 -19.648211 -19.648211 0.027562954 -0.11533436 -0.13641067 0.33443389 -19.648211 0 715600 -19.648211 -19.648211 0.00013930234 -0.0011130479 -0.017892679 0.019423634 -19.648211 0 715700 -19.648211 -19.648211 0.00097942525 0.0018330255 0.00027967038 0.00082557984 -19.648211 0 715760 -19.648211 -19.648211 1.5309131e-05 3.3032489e-05 3.8830467e-06 9.0118562e-06 -19.648211 0 Loop time of 9.90922 on 1 procs for 486 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.648062613 -19.6482111565 -19.6482111565 Force two-norm initial, final = 0.0679149 1.66038e-07 Force max component initial, final = 0.0664071 1.38893e-07 Final line search alpha, max atom move = 1 1.38893e-07 Iterations, force evaluations = 486 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.672 | 9.672 | 9.672 | 0.0 | 97.61 Neigh | 0.043728 | 0.043728 | 0.043728 | 0.0 | 0.44 Comm | 0.051673 | 0.051673 | 0.051673 | 0.0 | 0.52 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.01 Other | | 0.141 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134477 ave 134477 max 134477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134477 Ave neighs/atom = 1159.28 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 : 715760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715760 -19.636404 -19.636404 14.605511 -2.5722095 1.1384537 45.250288 -19.636404 0 715800 -19.637474 -19.637474 -0.36261074 -0.52780718 -0.37922763 -0.1807974 -19.637474 0 715900 -19.637533 -19.637533 -0.15294926 -0.083405223 -0.22766262 -0.14777995 -19.637533 0 716000 -19.637533 -19.637533 0.042633728 0.068637632 0.066790615 -0.0075270639 -19.637533 0 716100 -19.637534 -19.637534 0.066722246 0.059968671 0.1322366 0.0079614714 -19.637534 0 716200 -19.637534 -19.637534 0.00045781178 -0.0017294935 0.0010438469 0.0020590819 -19.637534 0 716300 -19.637534 -19.637534 0.00079934561 0.0016259031 -3.3203473e-05 0.00080533719 -19.637534 0 716400 -19.637534 -19.637534 -0.00036852636 -0.00021698086 -0.00050477301 -0.00038382521 -19.637534 0 716464 -19.637534 -19.637534 -6.5665295e-07 -4.4283849e-06 3.6415888e-06 -1.1831627e-06 -19.637534 0 Loop time of 14.5205 on 1 procs for 704 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 = -19.6364036145 -19.6375335343 -19.6375335343 Force two-norm initial, final = 0.19369 9.75971e-08 Force max component initial, final = 0.190267 1.86305e-08 Final line search alpha, max atom move = 0.5 9.31524e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.111 | 14.111 | 14.111 | 0.0 | 97.18 Neigh | 0.12194 | 0.12194 | 0.12194 | 0.0 | 0.84 Comm | 0.079514 | 0.079514 | 0.079514 | 0.0 | 0.55 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0010226 | 0.0010226 | 0.0010226 | 0.0 | 0.01 Other | | 0.207 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134374 ave 134374 max 134374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134374 Ave neighs/atom = 1158.4 Neighbor list builds = 53 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 : 716464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716464 -19.627579 -19.627579 12.458674 -2.7085823 1.0666088 39.017994 -19.627579 0 716500 -19.628377 -19.628377 -1.0887876 -0.75941941 1.5406928 -4.0476362 -19.628377 0 716600 -19.628423 -19.628423 -0.084216861 -0.17294585 -0.049341575 -0.030363155 -19.628423 0 716700 -19.628424 -19.628424 0.048233881 -0.025730438 -0.018469723 0.1889018 -19.628424 0 716800 -19.628425 -19.628425 0.081451373 0.2842923 -0.065924908 0.025986729 -19.628425 0 716900 -19.628426 -19.628426 0.063938684 0.031511626 0.059093729 0.1012107 -19.628426 0 717000 -19.628426 -19.628426 -0.011908479 0.0067087413 0.011855005 -0.054289183 -19.628426 0 717100 -19.628426 -19.628426 0.0062874378 -0.0087926217 0.01554655 0.012108385 -19.628426 0 717200 -19.628426 -19.628426 0.0063273468 0.0057944684 0.0073241444 0.0058634275 -19.628426 0 717300 -19.628426 -19.628426 2.0655534e-05 -6.9205284e-05 6.5987831e-05 6.5184055e-05 -19.628426 0 717400 -19.628426 -19.628426 1.1159655e-05 5.9068522e-05 -4.6138682e-05 2.0549125e-05 -19.628426 0 717500 -19.628426 -19.628426 1.7174746e-06 -1.0187227e-05 3.3940922e-06 1.1945559e-05 -19.628426 0 717535 -19.628426 -19.628426 -1.4281735e-07 -9.0956059e-08 -1.8639779e-07 -1.5109821e-07 -19.628426 0 Loop time of 21.912 on 1 procs for 1071 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6275792861 -19.6284262115 -19.6284262115 Force two-norm initial, final = 0.167178 1.47172e-09 Force max component initial, final = 0.164139 7.8442e-10 Final line search alpha, max atom move = 1 7.8442e-10 Iterations, force evaluations = 1071 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.392 | 21.392 | 21.392 | 0.0 | 97.63 Neigh | 0.092252 | 0.092252 | 0.092252 | 0.0 | 0.42 Comm | 0.1144 | 0.1144 | 0.1144 | 0.0 | 0.52 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.0014381 | 0.0014381 | 0.0014381 | 0.0 | 0.01 Other | | 0.3112 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134338 ave 134338 max 134338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134338 Ave neighs/atom = 1158.09 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 : 717535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717535 -19.620323 -19.620323 10.239151 -2.5787318 0.90595706 32.390227 -19.620323 0 717600 -19.620895 -19.620895 -0.21897332 -0.26998222 -0.18704325 -0.19989448 -19.620895 0 717700 -19.620915 -19.620915 -0.0070244101 0.079680175 0.13144078 -0.23219418 -19.620915 0 717800 -19.620915 -19.620915 -0.009120118 0.00048361492 -0.0094209865 -0.018422982 -19.620915 0 717900 -19.620915 -19.620915 0.0014660906 -0.0035562034 -0.0080618354 0.01601631 -19.620915 0 718000 -19.620915 -19.620915 -0.022043992 -0.012365965 -0.021177511 -0.032588499 -19.620915 0 718100 -19.620915 -19.620915 -0.0027848341 0.0023020332 -0.0057642489 -0.0048922868 -19.620915 0 718200 -19.620915 -19.620915 -0.0017768637 -0.0025742533 -0.00039600825 -0.0023603296 -19.620915 0 718248 -19.620915 -19.620915 2.2780406e-06 -6.6001016e-05 -5.8884471e-05 0.00013171961 -19.620915 0 Loop time of 14.6797 on 1 procs for 713 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6203229083 -19.6209147207 -19.6209147207 Force two-norm initial, final = 0.138911 1.28846e-06 Force max component initial, final = 0.136315 5.54342e-07 Final line search alpha, max atom move = 0.5 2.77171e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.336 | 14.336 | 14.336 | 0.0 | 97.66 Neigh | 0.055778 | 0.055778 | 0.055778 | 0.0 | 0.38 Comm | 0.07648 | 0.07648 | 0.07648 | 0.0 | 0.52 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.01 Other | | 0.21 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134262 ave 134262 max 134262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134262 Ave neighs/atom = 1157.43 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 : 718248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718248 -19.614587 -19.614587 8.0920145 -2.2224167 0.74421362 25.754247 -19.614587 0 718300 -19.614945 -19.614945 -0.34738608 0.020438404 -0.75372677 -0.30886986 -19.614945 0 718400 -19.614967 -19.614967 0.084359115 0.079578624 0.091276192 0.08222253 -19.614967 0 718500 -19.614968 -19.614968 -0.074846371 -0.0017028291 -0.079681867 -0.14315442 -19.614968 0 718600 -19.614968 -19.614968 -0.0011590016 0.0087010389 -0.0062715051 -0.0059065386 -19.614968 0 718700 -19.614968 -19.614968 -0.00050481606 0.00043049664 -0.00011885927 -0.0018260856 -19.614968 0 718800 -19.614968 -19.614968 -0.00025695751 -2.2488707e-05 -0.00028566421 -0.0004627196 -19.614968 0 718900 -19.614968 -19.614968 -8.6660559e-05 -6.6719682e-05 0.00038941737 -0.00058267936 -19.614968 0 719000 -19.614968 -19.614968 -2.1374753e-05 -2.4158616e-05 -3.1953523e-05 -8.0121213e-06 -19.614968 0 719100 -19.614968 -19.614968 -1.3434318e-06 -1.6253373e-05 -2.1328448e-06 1.4355922e-05 -19.614968 0 719200 -19.614968 -19.614968 1.7484229e-05 1.4891648e-06 6.7248674e-06 4.4238654e-05 -19.614968 0 719300 -19.614968 -19.614968 3.9622006e-05 6.0336919e-05 3.6898336e-05 2.1630765e-05 -19.614968 0 719400 -19.614968 -19.614968 9.5104668e-06 1.783247e-05 1.5924021e-05 -5.2250904e-06 -19.614968 0 719500 -19.614968 -19.614968 -3.2590361e-06 -3.7651678e-06 -3.8598737e-06 -2.1520667e-06 -19.614968 0 719600 -19.614968 -19.614968 1.1381736e-06 8.7459313e-07 8.378627e-07 1.7020649e-06 -19.614968 0 719700 -19.614968 -19.614968 1.4779329e-08 2.7435367e-08 1.4694761e-09 1.5433145e-08 -19.614968 0 719800 -19.614968 -19.614968 1.3710357e-08 4.6939804e-08 1.7766972e-09 -7.5854307e-09 -19.614968 0 719820 -19.614968 -19.614968 5.5980586e-09 2.5965412e-09 8.2805953e-09 5.9170393e-09 -19.614968 0 Loop time of 32.2087 on 1 procs for 1572 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.614587058 -19.6149676215 -19.6149676215 Force two-norm initial, final = 0.110533 5.24192e-11 Force max component initial, final = 0.108425 3.48703e-11 Final line search alpha, max atom move = 1 3.48703e-11 Iterations, force evaluations = 1572 3139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.533 | 31.533 | 31.533 | 0.0 | 97.90 Neigh | 0.05183 | 0.05183 | 0.05183 | 0.0 | 0.16 Comm | 0.16347 | 0.16347 | 0.16347 | 0.0 | 0.51 Output | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.00 Modify | 0.002121 | 0.002121 | 0.002121 | 0.0 | 0.01 Other | | 0.4576 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134349 ave 134349 max 134349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134349 Ave neighs/atom = 1158.18 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 : 719820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719820 -19.610317 -19.610317 6.0012935 -1.7470652 0.55897943 19.191966 -19.610317 0 719900 -19.61053 -19.61053 0.025743057 0.034577776 0.0008130927 0.041838303 -19.61053 0 720000 -19.610534 -19.610534 0.10960235 0.081264317 0.30808361 -0.060540867 -19.610534 0 720100 -19.610534 -19.610534 0.00086632678 0.0063251302 0.0011501144 -0.0048762642 -19.610534 0 720200 -19.610534 -19.610534 -0.0021464815 -0.0020978354 0.00028383469 -0.0046254439 -19.610534 0 720300 -19.610534 -19.610534 0.0017086248 0.0014355844 0.0033328358 0.00035745414 -19.610534 0 720338 -19.610534 -19.610534 0.0009069012 0.00083045285 0.0013192172 0.00057103357 -19.610534 0 Loop time of 10.4298 on 1 procs for 518 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6103170465 -19.6105343756 -19.6105343756 Force two-norm initial, final = 0.0824275 7.07995e-06 Force max component initial, final = 0.0808214 5.5566e-06 Final line search alpha, max atom move = 1 5.5566e-06 Iterations, force evaluations = 518 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.184 | 10.184 | 10.184 | 0.0 | 97.65 Neigh | 0.042276 | 0.042276 | 0.042276 | 0.0 | 0.41 Comm | 0.05448 | 0.05448 | 0.05448 | 0.0 | 0.52 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.01 Other | | 0.1479 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134314 ave 134314 max 134314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134314 Ave neighs/atom = 1157.88 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 : 720338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720338 -19.607463 -19.607463 3.9893796 -1.2245657 0.36958774 12.823117 -19.607463 0 720400 -19.607562 -19.607562 0.17725144 0.024745906 0.34776053 0.15924789 -19.607562 0 720500 -19.607564 -19.607564 -0.025367736 -0.034420083 -0.079416589 0.037733465 -19.607564 0 720600 -19.607565 -19.607565 -0.036735821 -0.061141686 -0.047784232 -0.0012815454 -19.607565 0 720700 -19.607565 -19.607565 -0.0029904255 -0.00082694886 -0.0081543811 1.0053412e-05 -19.607565 0 720800 -19.607565 -19.607565 0.0061910764 0.0083189317 0.0080439019 0.0022103954 -19.607565 0 720900 -19.607565 -19.607565 0.0014181904 0.00095973784 -0.00050232026 0.0037971537 -19.607565 0 721000 -19.607565 -19.607565 -0.00045944023 -0.002951065 -0.00026637765 0.001839122 -19.607565 0 721031 -19.607565 -19.607565 -0.00048139019 0.0027163447 -0.0012306169 -0.0029298983 -19.607565 0 Loop time of 13.9901 on 1 procs for 693 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6074630255 -19.6075650012 -19.6075650012 Force two-norm initial, final = 0.055129 1.80106e-05 Force max component initial, final = 0.0540127 1.23411e-05 Final line search alpha, max atom move = 1 1.23411e-05 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.67 | 13.67 | 13.67 | 0.0 | 97.71 Neigh | 0.047577 | 0.047577 | 0.047577 | 0.0 | 0.34 Comm | 0.072717 | 0.072717 | 0.072717 | 0.0 | 0.52 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.01 Other | | 0.1991 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134281 ave 134281 max 134281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134281 Ave neighs/atom = 1157.59 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 : 721031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721031 -19.605989 -19.605989 2.0777461 -0.60928828 0.18773473 6.654792 -19.605989 0 721100 -19.606021 -19.606021 -0.016510888 -0.022854083 -0.015396037 -0.011282545 -19.606021 0 721200 -19.606021 -19.606021 0.049181202 0.01778415 0.029921374 0.099838082 -19.606021 0 721300 -19.606021 -19.606021 -0.02102383 -0.034442644 -0.032694423 0.0040655772 -19.606021 0 721400 -19.606021 -19.606021 -0.002987356 0.0016350526 -0.0013312454 -0.0092658751 -19.606021 0 721500 -19.606021 -19.606021 -0.00010100798 -0.00026513236 -0.00039927334 0.00036138175 -19.606021 0 721600 -19.606021 -19.606021 3.4179329e-05 4.755119e-05 4.0720102e-05 1.4266694e-05 -19.606021 0 721700 -19.606021 -19.606021 -1.736228e-05 -9.575712e-06 -1.4641527e-05 -2.78696e-05 -19.606021 0 721735 -19.606021 -19.606021 6.0256762e-08 1.6168645e-07 1.7415035e-07 -1.5506652e-07 -19.606021 0 Loop time of 14.3037 on 1 procs for 704 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 = -19.6059887887 -19.6060214177 -19.6060214177 Force two-norm initial, final = 0.0286748 4.53744e-09 Force max component initial, final = 0.028035 1.11579e-09 Final line search alpha, max atom move = 0.5 5.57893e-10 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.998 | 13.998 | 13.998 | 0.0 | 97.86 Neigh | 0.026426 | 0.026426 | 0.026426 | 0.0 | 0.18 Comm | 0.073563 | 0.073563 | 0.073563 | 0.0 | 0.51 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.01 Other | | 0.2043 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134285 ave 134285 max 134285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134285 Ave neighs/atom = 1157.63 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 : 721735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721735 -19.605874 -19.605874 0.20160454 -0.042755008 0.010228059 0.63734057 -19.605874 0 721800 -19.605881 -19.605881 -0.09783749 -0.15930458 -0.099780249 -0.034427636 -19.605881 0 721900 -19.605881 -19.605881 -0.016594121 -0.023022352 -0.022597879 -0.0041621322 -19.605881 0 722000 -19.605881 -19.605881 -0.0091441318 0.0025779163 0.00066012048 -0.030670432 -19.605881 0 722100 -19.605881 -19.605881 -0.0022552029 -0.011263469 0.0055087818 -0.0010109213 -19.605881 0 722200 -19.605881 -19.605881 7.1271383e-05 -0.0029130122 0.0023353778 0.00079144853 -19.605881 0 722300 -19.605881 -19.605881 1.237024e-05 -0.00010261805 8.3491883e-05 5.6236884e-05 -19.605881 0 722341 -19.605881 -19.605881 -0.00010073132 -3.9626535e-05 -0.00023947924 -2.3088193e-05 -19.605881 0 Loop time of 12.2774 on 1 procs for 606 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6058742925 -19.6058811525 -19.6058811525 Force two-norm initial, final = 0.00363666 1.07779e-06 Force max component initial, final = 0.00268517 1.00895e-06 Final line search alpha, max atom move = 1 1.00895e-06 Iterations, force evaluations = 606 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.034 | 12.034 | 12.034 | 0.0 | 98.02 Neigh | 0.0047066 | 0.0047066 | 0.0047066 | 0.0 | 0.04 Comm | 0.061997 | 0.061997 | 0.061997 | 0.0 | 0.50 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.00 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.01 Other | | 0.1754 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134317 ave 134317 max 134317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134317 Ave neighs/atom = 1157.91 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 : 722341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722341 -19.607119 -19.607119 -1.6404073 0.51894548 -0.18527891 -5.2548885 -19.607119 0 722400 -19.60714 -19.60714 0.087401759 0.22302858 0.095910605 -0.056733911 -19.60714 0 722500 -19.607142 -19.607142 0.067686175 -0.051540887 -0.098818235 0.35341765 -19.607142 0 722600 -19.607142 -19.607142 0.02261642 0.080840811 0.0049677792 -0.017959331 -19.607142 0 722700 -19.607143 -19.607143 -0.0015750429 0.003623844 0.0018672326 -0.010216205 -19.607143 0 722800 -19.607143 -19.607143 0.0060779194 0.0029518995 0.014672273 0.00060958607 -19.607143 0 722900 -19.607143 -19.607143 -0.031218067 -0.017385894 -0.042378236 -0.03389007 -19.607143 0 723000 -19.607143 -19.607143 0.00011699026 0.0010408332 -0.0016821188 0.00099225641 -19.607143 0 723100 -19.607143 -19.607143 0.00048918755 0.00065352548 0.00083199015 -1.7953e-05 -19.607143 0 723200 -19.607143 -19.607143 0.0002822757 0.00033005192 0.00027085421 0.00024592098 -19.607143 0 723225 -19.607143 -19.607143 0.00012311254 0.00015775581 0.00013016168 8.1420125e-05 -19.607143 0 Loop time of 18.0604 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6071192358 -19.6071426447 -19.6071426447 Force two-norm initial, final = 0.0226977 9.41444e-07 Force max component initial, final = 0.0221395 6.64598e-07 Final line search alpha, max atom move = 1 6.64598e-07 Iterations, force evaluations = 884 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.687 | 17.687 | 17.687 | 0.0 | 97.93 Neigh | 0.022771 | 0.022771 | 0.022771 | 0.0 | 0.13 Comm | 0.09151 | 0.09151 | 0.09151 | 0.0 | 0.51 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 0.01 Other | | 0.2578 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134280 ave 134280 max 134280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134280 Ave neighs/atom = 1157.59 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 : 723225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723225 -19.609742 -19.609742 -3.4133482 1.0530379 -0.34283542 -10.950247 -19.609742 0 723300 -19.60982 -19.60982 0.086991345 0.019038653 0.034060278 0.2078751 -19.60982 0 723400 -19.609821 -19.609821 0.091596064 -0.036158143 0.12744732 0.18349901 -19.609821 0 723500 -19.609821 -19.609821 0.19687807 0.31217041 0.26694515 0.011518667 -19.609821 0 723600 -19.609822 -19.609822 -0.014813216 0.061408826 0.066580489 -0.17242896 -19.609822 0 723700 -19.609823 -19.609823 0.079733087 0.031718557 0.056535392 0.15094531 -19.609823 0 723800 -19.609823 -19.609823 -0.056103571 -0.0082942558 -0.037806477 -0.12220998 -19.609823 0 723900 -19.609823 -19.609823 -0.00092507743 -0.021943662 -0.023193149 0.042361578 -19.609823 0 724000 -19.609823 -19.609823 0.0013944673 0.00022746181 0.0018747275 0.0020812125 -19.609823 0 724100 -19.609823 -19.609823 0.00044962415 0.0056045329 -0.0014057605 -0.0028499 -19.609823 0 724200 -19.609823 -19.609823 9.8540791e-05 0.00019164131 -6.874587e-06 0.00011085565 -19.609823 0 724282 -19.609823 -19.609823 -1.3740697e-08 -1.9940726e-07 2.2396833e-07 -6.5783161e-08 -19.609823 0 Loop time of 21.5259 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.609741906 -19.6098230048 -19.6098230048 Force two-norm initial, final = 0.0470878 4.08779e-08 Force max component initial, final = 0.0461317 8.59359e-09 Final line search alpha, max atom move = 0.5 4.29679e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.085 | 21.085 | 21.085 | 0.0 | 97.95 Neigh | 0.023317 | 0.023317 | 0.023317 | 0.0 | 0.11 Comm | 0.10903 | 0.10903 | 0.10903 | 0.0 | 0.51 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.0014548 | 0.0014548 | 0.0014548 | 0.0 | 0.01 Other | | 0.3069 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134264 ave 134264 max 134264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134264 Ave neighs/atom = 1157.45 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 : 724282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724282 -19.613778 -19.613778 -5.1509326 1.5154695 -0.48450505 -16.483762 -19.613778 0 724300 -19.613931 -19.613931 4.2406132 3.0248402 4.4013111 5.2956883 -19.613931 0 724400 -19.613956 -19.613956 -0.0161135 0.18914327 -0.011419939 -0.22606383 -19.613956 0 724500 -19.613957 -19.613957 0.010314974 0.10433063 -0.031740697 -0.041645016 -19.613957 0 724600 -19.613957 -19.613957 0.036847012 0.012100633 0.045612172 0.052828231 -19.613957 0 724700 -19.613957 -19.613957 -9.5453175e-05 0.00036426549 0.0005432051 -0.0011938301 -19.613957 0 724800 -19.613957 -19.613957 -0.00030215959 -0.0009862479 0.0025561335 -0.0024763644 -19.613957 0 724900 -19.613957 -19.613957 -9.2499137e-06 5.4439698e-07 -7.9352728e-05 5.105859e-05 -19.613957 0 724993 -19.613957 -19.613957 2.5194323e-08 -3.1327439e-08 5.4354008e-07 -4.3662968e-07 -19.613957 0 Loop time of 14.3285 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6137775508 -19.6139571343 -19.6139571343 Force two-norm initial, final = 0.0708071 8.63861e-09 Force max component initial, final = 0.0694343 2.28912e-09 Final line search alpha, max atom move = 0.5 1.14456e-09 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.988 | 13.988 | 13.988 | 0.0 | 97.62 Neigh | 0.06117 | 0.06117 | 0.06117 | 0.0 | 0.43 Comm | 0.075222 | 0.075222 | 0.075222 | 0.0 | 0.52 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.01 Other | | 0.2031 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134301 ave 134301 max 134301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134301 Ave neighs/atom = 1157.77 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 : 724993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724993 -19.619275 -19.619275 -6.923424 1.8552674 -0.65459983 -21.970939 -19.619275 0 725000 -19.619487 -19.619487 -0.43164881 -0.88505096 -0.90710725 0.49721178 -19.619487 0 725100 -19.619592 -19.619592 0.056032825 0.044651422 0.064046947 0.059400107 -19.619592 0 725200 -19.619594 -19.619594 0.073080939 0.042765197 0.11358118 0.06289644 -19.619594 0 725300 -19.619594 -19.619594 -0.034359652 -0.0014170113 -0.063151057 -0.038510889 -19.619594 0 725400 -19.619594 -19.619594 -0.007756604 -0.037659288 -0.010921098 0.025310574 -19.619594 0 725500 -19.619594 -19.619594 -0.00085798369 0.00019531632 0.00066750096 -0.0034367684 -19.619594 0 725600 -19.619594 -19.619594 9.2242273e-06 5.436918e-06 1.1324883e-05 1.0910881e-05 -19.619594 0 725699 -19.619594 -19.619594 5.709905e-10 7.7393349e-09 2.1608156e-09 -8.187179e-09 -19.619594 0 Loop time of 14.3893 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6192746259 -19.6195940952 -19.6195940952 Force two-norm initial, final = 0.0942859 2.38309e-09 Force max component initial, final = 0.0925289 6.6412e-10 Final line search alpha, max atom move = 0.5 3.3206e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.988 | 13.988 | 13.988 | 0.0 | 97.21 Neigh | 0.11714 | 0.11714 | 0.11714 | 0.0 | 0.81 Comm | 0.078162 | 0.078162 | 0.078162 | 0.0 | 0.54 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.01 Other | | 0.2046 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134377 ave 134377 max 134377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134377 Ave neighs/atom = 1158.42 Neighbor list builds = 50 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725699 -19.626288 -19.626288 -8.5999894 2.1541434 -0.7662395 -27.187872 -19.626288 0 725700 -19.626309 -19.626309 3.5694911 6.1311328 5.057753 -0.48041239 -19.626309 0 725800 -19.626778 -19.626778 -0.79026718 -1.9661115 -0.86760559 0.46291558 -19.626778 0 725900 -19.626785 -19.626785 0.11243097 0.027272361 0.20477321 0.10524734 -19.626785 0 726000 -19.626785 -19.626785 -0.033888418 -0.026602739 -0.028329338 -0.046733176 -19.626785 0 726100 -19.626785 -19.626785 -0.016950683 -0.013561385 -0.018213077 -0.019077588 -19.626785 0 726200 -19.626786 -19.626786 0.00021670112 0.016880804 -0.013242378 -0.0029883232 -19.626786 0 726300 -19.626786 -19.626786 0.0098424652 0.015726623 0.0037001097 0.010100663 -19.626786 0 726400 -19.626786 -19.626786 0.000510736 -0.0015973993 -0.0041658862 0.0072954935 -19.626786 0 726500 -19.626786 -19.626786 -0.00064346001 -0.000409241 -0.00096399609 -0.00055714293 -19.626786 0 726600 -19.626786 -19.626786 -1.0119151e-06 -7.763991e-06 1.257113e-05 -7.8428845e-06 -19.626786 0 726700 -19.626786 -19.626786 7.0163122e-06 2.4123975e-06 1.7432257e-05 1.2042826e-06 -19.626786 0 726800 -19.626786 -19.626786 -3.2640795e-07 -8.8322949e-07 -5.7630679e-07 4.8031241e-07 -19.626786 0 726900 -19.626786 -19.626786 -4.7724277e-09 -7.4888786e-11 -4.9636633e-09 -9.2787309e-09 -19.626786 0 726914 -19.626786 -19.626786 -4.864486e-10 7.139469e-09 9.0886853e-09 -1.76875e-08 -19.626786 0 Loop time of 24.7987 on 1 procs for 1215 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6262877278 -19.6267855042 -19.6267855042 Force two-norm initial, final = 0.116608 8.90776e-11 Force max component initial, final = 0.114468 7.44692e-11 Final line search alpha, max atom move = 1 7.44692e-11 Iterations, force evaluations = 1215 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.179 | 24.179 | 24.179 | 0.0 | 97.50 Neigh | 0.13183 | 0.13183 | 0.13183 | 0.0 | 0.53 Comm | 0.13143 | 0.13143 | 0.13143 | 0.0 | 0.53 Output | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.00 Modify | 0.0016408 | 0.0016408 | 0.0016408 | 0.0 | 0.01 Other | | 0.3539 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134419 ave 134419 max 134419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134419 Ave neighs/atom = 1158.78 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 : 726914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726914 -19.634858 -19.634858 -10.332242 2.2190725 -0.91089978 -32.3049 -19.634858 0 727000 -19.635563 -19.635563 0.68887789 1.5513994 0.28488219 0.23035206 -19.635563 0 727100 -19.63557 -19.63557 -0.14951077 -0.17910663 -0.0097502081 -0.25967549 -19.63557 0 727200 -19.63557 -19.63557 -0.004944848 -0.0079186781 -0.0052060355 -0.0017098305 -19.63557 0 727300 -19.63557 -19.63557 0.00090289318 0.00496754 0.00012169535 -0.0023805558 -19.63557 0 727400 -19.63557 -19.63557 -0.00095771077 -0.0031135972 0.00049272483 -0.00025225993 -19.63557 0 727500 -19.63557 -19.63557 0.00014699014 0.0001922134 0.00015457897 9.4178041e-05 -19.63557 0 727600 -19.63557 -19.63557 -6.8292004e-05 -5.7122456e-05 -5.1917876e-05 -9.5835681e-05 -19.63557 0 727700 -19.63557 -19.63557 3.0668862e-06 4.6965752e-06 5.2575398e-06 -7.5345637e-07 -19.63557 0 727800 -19.63557 -19.63557 7.1584136e-07 5.541833e-07 5.4160337e-07 1.0517374e-06 -19.63557 0 727900 -19.63557 -19.63557 5.4119066e-09 -7.9015937e-09 -1.7170265e-09 2.585434e-08 -19.63557 0 727985 -19.63557 -19.63557 6.9228762e-11 -3.8757883e-10 4.2022426e-10 1.7504086e-10 -19.63557 0 Loop time of 21.7427 on 1 procs for 1071 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6348578081 -19.6355702077 -19.6355702077 Force two-norm initial, final = 0.138418 1.19607e-11 Force max component initial, final = 0.135966 2.75744e-12 Final line search alpha, max atom move = 0.5 1.37872e-12 Iterations, force evaluations = 1071 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.216 | 21.216 | 21.216 | 0.0 | 97.58 Neigh | 0.10062 | 0.10062 | 0.10062 | 0.0 | 0.46 Comm | 0.11455 | 0.11455 | 0.11455 | 0.0 | 0.53 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0014832 | 0.0014832 | 0.0014832 | 0.0 | 0.01 Other | | 0.3098 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134399 ave 134399 max 134399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134399 Ave neighs/atom = 1158.61 Neighbor list builds = 41 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727985 -19.644988 -19.644988 -11.914596 2.093361 -0.94849679 -36.888652 -19.644988 0 728000 -19.645763 -19.645763 -3.2763814 -15.009493 4.1199442 1.0604047 -19.645763 0 728100 -19.645931 -19.645931 -0.1141184 -0.032292086 -0.0099313201 -0.30013178 -19.645931 0 728200 -19.645937 -19.645937 0.030981141 -0.10473228 0.05229076 0.14538494 -19.645937 0 728300 -19.645937 -19.645937 -0.0021093263 -0.011645521 0.013956832 -0.0086392902 -19.645937 0 728400 -19.645937 -19.645937 -0.020978302 -0.022699914 0.012155364 -0.052390355 -19.645937 0 728500 -19.645937 -19.645937 -0.00072442948 -0.0015439731 -0.00037968703 -0.00024962836 -19.645937 0 728600 -19.645937 -19.645937 0.00014001716 1.9286998e-05 0.00018559591 0.00021516859 -19.645937 0 728700 -19.645937 -19.645937 6.0657641e-05 6.1835078e-05 2.8967339e-05 9.1170504e-05 -19.645937 0 728800 -19.645937 -19.645937 2.9349946e-05 2.4848747e-05 1.7766733e-05 4.5434359e-05 -19.645937 0 728900 -19.645937 -19.645937 4.6603495e-05 2.9256366e-05 3.3965832e-05 7.6588287e-05 -19.645937 0 728953 -19.645937 -19.645937 -1.3985762e-05 -1.4668476e-05 -5.2686101e-05 2.5397291e-05 -19.645937 0 Loop time of 19.8367 on 1 procs for 968 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.644988463 -19.6459370789 -19.6459370789 Force two-norm initial, final = 0.157916 2.54679e-07 Force max component initial, final = 0.155195 2.21566e-07 Final line search alpha, max atom move = 1 2.21566e-07 Iterations, force evaluations = 968 1933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.335 | 19.335 | 19.335 | 0.0 | 97.47 Neigh | 0.11333 | 0.11333 | 0.11333 | 0.0 | 0.57 Comm | 0.10567 | 0.10567 | 0.10567 | 0.0 | 0.53 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0013375 | 0.0013375 | 0.0013375 | 0.0 | 0.01 Other | | 0.2811 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134457 ave 134457 max 134457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134457 Ave neighs/atom = 1159.11 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 : 728953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728953 -19.656589 -19.656589 -13.316649 1.7226102 -0.90835132 -40.764205 -19.656589 0 729000 -19.657683 -19.657683 0.10944991 -1.5942627 3.9706758 -2.0480634 -19.657683 0 729100 -19.657767 -19.657767 -0.052404061 0.026134142 -0.064779693 -0.11856663 -19.657767 0 729200 -19.657771 -19.657771 0.063757726 0.041510734 0.12239576 0.027366679 -19.657771 0 729300 -19.657771 -19.657771 -7.6014497e-05 0.0024403174 0.0033762425 -0.0060446034 -19.657771 0 729400 -19.657771 -19.657771 3.90802e-05 -0.00058672004 -0.00073144356 0.0014354042 -19.657771 0 729500 -19.657771 -19.657771 -0.00091911606 -0.0022914775 -0.0023051042 0.0018392335 -19.657771 0 729600 -19.657771 -19.657771 -3.3484331e-05 -0.00012010781 -0.00012305081 0.00014270563 -19.657771 0 729659 -19.657771 -19.657771 6.2872841e-08 -9.8448756e-06 9.9217387e-06 1.1175537e-07 -19.657771 0 Loop time of 14.6893 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6565889697 -19.6577709433 -19.6577709433 Force two-norm initial, final = 0.174348 3.12181e-07 Force max component initial, final = 0.171421 6.59807e-08 Final line search alpha, max atom move = 0.5 3.29904e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.242 | 14.242 | 14.242 | 0.0 | 96.95 Neigh | 0.15655 | 0.15655 | 0.15655 | 0.0 | 1.07 Comm | 0.081486 | 0.081486 | 0.081486 | 0.0 | 0.55 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.01 Other | | 0.2084 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134510 ave 134510 max 134510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134510 Ave neighs/atom = 1159.57 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 : 729659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729659 -19.669393 -19.669393 -14.340682 1.0588561 -0.73148036 -43.349423 -19.669393 0 729700 -19.670668 -19.670668 -0.15290395 -0.077945937 -1.0134306 0.63266468 -19.670668 0 729800 -19.670753 -19.670753 0.82467457 3.71308 0.69205138 -1.9311077 -19.670753 0 729900 -19.670757 -19.670757 0.060737089 0.079183382 0.022997272 0.080030613 -19.670757 0 730000 -19.670757 -19.670757 0.0075173984 0.020713213 -0.014816717 0.016655699 -19.670757 0 730100 -19.670758 -19.670758 -0.0027055965 -0.0075612 0.0017304246 -0.0022860141 -19.670758 0 730200 -19.670758 -19.670758 -0.01774332 -0.01931187 -0.0095504261 -0.024367665 -19.670758 0 730300 -19.670758 -19.670758 -0.00013865362 -0.00012181289 -0.00013935933 -0.00015478865 -19.670758 0 730368 -19.670758 -19.670758 2.5099778e-07 -2.4392313e-07 -1.8509549e-06 2.8478713e-06 -19.670758 0 Loop time of 14.5134 on 1 procs for 709 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 = -19.6693933817 -19.6707576018 -19.6707576018 Force two-norm initial, final = 0.185259 1.3624e-07 Force max component initial, final = 0.1822 3.53241e-08 Final line search alpha, max atom move = 0.5 1.7662e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.101 | 14.101 | 14.101 | 0.0 | 97.16 Neigh | 0.12656 | 0.12656 | 0.12656 | 0.0 | 0.87 Comm | 0.079738 | 0.079738 | 0.079738 | 0.0 | 0.55 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.01 Other | | 0.205 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134660 ave 134660 max 134660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134660 Ave neighs/atom = 1160.86 Neighbor list builds = 57 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730368 -19.682834 -19.682834 -14.726639 0.0026070955 -0.32005702 -43.862467 -19.682834 0 730400 -19.684158 -19.684158 -1.6228665 -3.6213362 -6.3514366 5.1041734 -19.684158 0 730500 -19.68424 -19.68424 -1.1836003 -2.1806127 -0.67936222 -0.69082591 -19.68424 0 730600 -19.684256 -19.684256 -0.00012003225 -0.024210691 0.0047643535 0.01908624 -19.684256 0 730700 -19.684256 -19.684256 -0.005983961 0.0064199021 -0.051540805 0.02716902 -19.684256 0 730800 -19.684256 -19.684256 -0.009171859 -0.005439997 -0.0095057902 -0.01256979 -19.684256 0 730900 -19.684256 -19.684256 0.0014398993 -0.0010520715 0.00051406455 0.004857705 -19.684256 0 731000 -19.684256 -19.684256 0.00018975656 -0.001493341 0.0040976651 -0.0020350544 -19.684256 0 731100 -19.684256 -19.684256 -8.8746229e-06 -2.1650443e-05 -4.1095037e-05 3.6121612e-05 -19.684256 0 731200 -19.684256 -19.684256 -6.5225816e-06 -1.5874508e-05 -2.0648573e-05 1.6955337e-05 -19.684256 0 731231 -19.684256 -19.684256 2.6721332e-07 1.3402753e-05 -5.4910275e-06 -7.1100857e-06 -19.684256 0 Loop time of 17.7708 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6828343057 -19.6842560567 -19.6842560567 Force two-norm initial, final = 0.187361 6.98024e-08 Force max component initial, final = 0.184258 5.62663e-08 Final line search alpha, max atom move = 1 5.62663e-08 Iterations, force evaluations = 863 1723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.302 | 17.302 | 17.302 | 0.0 | 97.36 Neigh | 0.12036 | 0.12036 | 0.12036 | 0.0 | 0.68 Comm | 0.095126 | 0.095126 | 0.095126 | 0.0 | 0.54 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0011826 | 0.0011826 | 0.0011826 | 0.0 | 0.01 Other | | 0.2521 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134670 ave 134670 max 134670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134670 Ave neighs/atom = 1160.95 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 731231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731231 -19.695902 -19.695902 -14.059637 -1.412046 0.45028092 -41.217147 -19.695902 0 731300 -19.697148 -19.697148 -0.44116279 -0.55697612 0.32036265 -1.0868749 -19.697148 0 731400 -19.697174 -19.697174 -0.003367434 -0.0044909508 0.011719027 -0.017330379 -19.697174 0 731500 -19.697174 -19.697174 -0.0030320337 0.0026856135 0.0073012407 -0.019082955 -19.697174 0 731600 -19.697174 -19.697174 0.0012317761 0.0020916398 0.0048611553 -0.003257467 -19.697174 0 731700 -19.697174 -19.697174 -0.006291236 -0.025022148 0.010335658 -0.0041872182 -19.697174 0 731800 -19.697174 -19.697174 -0.0015671218 -0.0041271949 -0.0014127134 0.00083854299 -19.697174 0 731900 -19.697174 -19.697174 -0.00083567344 -0.00072668945 -0.0013839379 -0.00039639299 -19.697174 0 Loop time of 13.873 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6959018001 -19.69717445 -19.69717445 Force two-norm initial, final = 0.176163 7.15846e-06 Force max component initial, final = 0.173055 5.80798e-06 Final line search alpha, max atom move = 1 5.80798e-06 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.499 | 13.499 | 13.499 | 0.0 | 97.30 Neigh | 0.105 | 0.105 | 0.105 | 0.0 | 0.76 Comm | 0.07335 | 0.07335 | 0.07335 | 0.0 | 0.53 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.01 Other | | 0.1948 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134755 ave 134755 max 134755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134755 Ave neighs/atom = 1161.68 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 : 731900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731900 -19.707082 -19.707082 -11.868462 -3.1160564 1.688328 -34.177658 -19.707082 0 732000 -19.707972 -19.707972 -0.39119164 -0.4983405 -0.19011098 -0.48512342 -19.707972 0 732100 -19.707976 -19.707976 -0.053109176 -0.097374045 0.017154238 -0.079107721 -19.707976 0 732200 -19.707976 -19.707976 -0.12611218 -0.079426505 -0.064843889 -0.23406613 -19.707976 0 732300 -19.707976 -19.707976 -0.0013442024 -0.0052161752 0.0061025621 -0.004918994 -19.707976 0 732400 -19.707976 -19.707976 -1.0883258e-05 -7.4394797e-05 -0.00012537515 0.00016712018 -19.707976 0 732413 -19.707976 -19.707976 1.7811519e-05 0.0003048364 -0.00026573924 1.4337392e-05 -19.707976 0 Loop time of 10.761 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7070824943 -19.7079764691 -19.7079764691 Force two-norm initial, final = 0.146787 1.72483e-06 Force max component initial, final = 0.143429 1.27869e-06 Final line search alpha, max atom move = 1 1.27869e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.464 | 10.464 | 10.464 | 0.0 | 97.24 Neigh | 0.086309 | 0.086309 | 0.086309 | 0.0 | 0.80 Comm | 0.057928 | 0.057928 | 0.057928 | 0.0 | 0.54 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.01 Other | | 0.1521 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134795 ave 134795 max 134795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134795 Ave neighs/atom = 1162.03 Neighbor list builds = 37 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732413 -19.714603 -19.714603 -7.9151177 -4.8183981 3.3711925 -22.298148 -19.714603 0 732500 -19.715011 -19.715011 1.2160878 0.86088544 1.9538849 0.83349306 -19.715011 0 732600 -19.715018 -19.715018 -0.094466053 -0.14813867 -0.1525802 0.017320715 -19.715018 0 732700 -19.715019 -19.715019 0.021924452 0.086639488 -0.13608679 0.11522066 -19.715019 0 732800 -19.71502 -19.71502 0.013648411 0.023164589 -0.0017539205 0.019534565 -19.71502 0 732900 -19.71502 -19.71502 0.03376024 -0.001439159 0.018582895 0.084136985 -19.71502 0 733000 -19.71502 -19.71502 0.0070782477 0.01519418 0.0073269495 -0.0012863861 -19.71502 0 733100 -19.71502 -19.71502 0.0010381273 0.00040478262 0.0018187916 0.00089080772 -19.71502 0 733200 -19.71502 -19.71502 0.0024269264 0.0023633984 0.0011557701 0.0037616108 -19.71502 0 733300 -19.71502 -19.71502 -0.00047983369 -0.00025549573 0.00027516546 -0.0014591708 -19.71502 0 733384 -19.71502 -19.71502 6.0462081e-05 9.0436761e-05 7.9142635e-05 1.1806847e-05 -19.71502 0 Loop time of 20.041 on 1 procs for 971 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7146031286 -19.7150198161 -19.7150198161 Force two-norm initial, final = 0.0985904 5.74019e-07 Force max component initial, final = 0.0935398 3.79289e-07 Final line search alpha, max atom move = 1 3.79289e-07 Iterations, force evaluations = 971 1939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.545 | 19.545 | 19.545 | 0.0 | 97.52 Neigh | 0.10371 | 0.10371 | 0.10371 | 0.0 | 0.52 Comm | 0.1057 | 0.1057 | 0.1057 | 0.0 | 0.53 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0013278 | 0.0013278 | 0.0013278 | 0.0 | 0.01 Other | | 0.2851 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134892 ave 134892 max 134892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134892 Ave neighs/atom = 1162.86 Neighbor list builds = 43 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 : 733384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733384 -19.717141 -19.717141 -2.6130384 -6.2465865 5.2317091 -6.8242379 -19.717141 0 733400 -19.717223 -19.717223 2.0102884 -0.78037307 5.6135665 1.1976717 -19.717223 0 733500 -19.717239 -19.717239 -0.62344318 -0.7342266 -0.72281111 -0.41329182 -19.717239 0 733600 -19.717241 -19.717241 -0.15533482 -0.053519136 -0.14656963 -0.26591569 -19.717241 0 733700 -19.717242 -19.717242 -0.093589861 -0.056712232 -0.017245154 -0.2068122 -19.717242 0 733800 -19.717242 -19.717242 -0.0061476364 -0.0048184697 -0.0083581511 -0.0052662883 -19.717242 0 733900 -19.717242 -19.717242 -0.00059266771 0.0013678275 -0.0011516016 -0.001994229 -19.717242 0 734000 -19.717242 -19.717242 8.8678972e-05 0.00028822122 7.2163204e-06 -2.9400621e-05 -19.717242 0 734100 -19.717242 -19.717242 -1.141918e-08 -4.0906824e-08 -1.3432397e-08 2.008168e-08 -19.717242 0 734105 -19.717242 -19.717242 2.2126543e-08 -6.2784998e-08 1.2732913e-07 1.8354994e-09 -19.717242 0 Loop time of 14.795 on 1 procs for 721 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 = -19.7171405933 -19.7172420001 -19.7172420001 Force two-norm initial, final = 0.0455676 1.52727e-09 Force max component initial, final = 0.0286204 5.33908e-10 Final line search alpha, max atom move = 0.5 2.66954e-10 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.471 | 14.471 | 14.471 | 0.0 | 97.81 Neigh | 0.037156 | 0.037156 | 0.037156 | 0.0 | 0.25 Comm | 0.076078 | 0.076078 | 0.076078 | 0.0 | 0.51 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.01 Other | | 0.2091 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134906 ave 134906 max 134906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134906 Ave neighs/atom = 1162.98 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 : 734105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734105 -19.714623 -19.714623 2.9226985 -7.1072924 6.8433505 9.0320374 -19.714623 0 734200 -19.714728 -19.714728 0.11705474 0.071383757 -0.12987318 0.40965365 -19.714728 0 734300 -19.71473 -19.71473 0.0014957543 -0.00084484639 0.0022328655 0.0030992438 -19.71473 0 734400 -19.71473 -19.71473 1.6940837e-05 -0.00038111721 0.00053013317 -9.8193449e-05 -19.71473 0 734500 -19.71473 -19.71473 -0.00012458319 0.00014627595 0.00020554333 -0.00072556885 -19.71473 0 734600 -19.71473 -19.71473 -9.4905286e-05 -0.00010715948 -0.00010890835 -6.8648028e-05 -19.71473 0 734700 -19.71473 -19.71473 2.6576737e-06 -1.3397979e-05 -1.7069107e-05 3.8440108e-05 -19.71473 0 734800 -19.71473 -19.71473 1.5929479e-06 1.5515742e-06 1.6727968e-06 1.5544728e-06 -19.71473 0 734900 -19.71473 -19.71473 1.1344815e-07 6.316353e-08 8.2904274e-08 1.9427665e-07 -19.71473 0 735000 -19.71473 -19.71473 -1.4235103e-07 -1.4048393e-07 -1.5962023e-07 -1.2694893e-07 -19.71473 0 735100 -19.71473 -19.71473 2.392563e-08 3.9480724e-08 3.7351512e-08 -5.0553457e-09 -19.71473 0 735177 -19.71473 -19.71473 1.6330089e-10 2.9866509e-10 -1.533197e-10 3.4455729e-10 -19.71473 0 Loop time of 21.6604 on 1 procs for 1072 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 = -19.7146230474 -19.7147301713 -19.7147301713 Force two-norm initial, final = 0.0570035 1.16054e-11 Force max component initial, final = 0.0378768 2.53199e-12 Final line search alpha, max atom move = 0.5 1.26599e-12 Iterations, force evaluations = 1072 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.209 | 21.209 | 21.209 | 0.0 | 97.92 Neigh | 0.0323 | 0.0323 | 0.0323 | 0.0 | 0.15 Comm | 0.1102 | 0.1102 | 0.1102 | 0.0 | 0.51 Output | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.00 Modify | 0.0013936 | 0.0013936 | 0.0013936 | 0.0 | 0.01 Other | | 0.3067 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134859 ave 134859 max 134859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134859 Ave neighs/atom = 1162.58 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 : 735177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735177 -19.70831 -19.70831 7.4090805 -7.3327263 7.7845429 21.775425 -19.70831 0 735200 -19.708601 -19.708601 0.60874831 0.055635614 0.2292879 1.5413214 -19.708601 0 735300 -19.70864 -19.70864 0.058257823 0.25643023 -0.0057450623 -0.075911699 -19.70864 0 735400 -19.70864 -19.70864 0.076720839 0.040911582 0.055872729 0.13337821 -19.70864 0 735500 -19.708641 -19.708641 0.0051494877 0.0074430303 0.006137849 0.0018675838 -19.708641 0 735600 -19.708641 -19.708641 0.0004307238 -0.0013811 -0.0019940533 0.0046673247 -19.708641 0 735700 -19.708641 -19.708641 -0.0017355984 -0.001173434 -0.0033986076 -0.00063475364 -19.708641 0 735800 -19.708641 -19.708641 -0.00034861638 -0.00012558578 0.0010228764 -0.0019431398 -19.708641 0 735883 -19.708641 -19.708641 -1.3732224e-06 -2.5247572e-06 -1.4671776e-06 -1.2773255e-07 -19.708641 0 Loop time of 14.3754 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7083095398 -19.7086405667 -19.7086405667 Force two-norm initial, final = 0.10337 3.1715e-07 Force max component initial, final = 0.091325 6.99568e-08 Final line search alpha, max atom move = 0.5 3.49784e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.007 | 14.007 | 14.007 | 0.0 | 97.44 Neigh | 0.08884 | 0.08884 | 0.08884 | 0.0 | 0.62 Comm | 0.076417 | 0.076417 | 0.076417 | 0.0 | 0.53 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.01 Other | | 0.2021 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134839 ave 134839 max 134839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134839 Ave neighs/atom = 1162.41 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 : 735883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735883 -19.70002 -19.70002 10.100048 -7.0249947 7.9337361 29.391404 -19.70002 0 735900 -19.700478 -19.700478 -6.2901018 -3.0923567 -0.4924278 -15.285521 -19.700478 0 736000 -19.700564 -19.700564 0.15160413 0.14246201 0.043013523 0.26933684 -19.700564 0 736100 -19.700566 -19.700566 0.033096944 0.027933592 -0.0042997792 0.07565702 -19.700566 0 736200 -19.700566 -19.700566 0.026994152 -0.022036316 0.026771257 0.076247514 -19.700566 0 736300 -19.700567 -19.700567 0.020356963 0.040028467 -0.02765895 0.048701371 -19.700567 0 736400 -19.700567 -19.700567 0.021268489 0.037241825 0.017446787 0.0091168549 -19.700567 0 736500 -19.700567 -19.700567 -0.01118923 0.0272764 -0.021370047 -0.039474043 -19.700567 0 736600 -19.700567 -19.700567 0.00036051051 -0.00019326183 0.0014993505 -0.00022455715 -19.700567 0 736700 -19.700567 -19.700567 0.0033243975 -0.0011554916 0.0088781767 0.0022505074 -19.700567 0 736800 -19.700567 -19.700567 -0.00048156769 -0.00090093895 -0.00054163464 -2.1294773e-06 -19.700567 0 736900 -19.700567 -19.700567 9.7229036e-05 9.3335764e-05 -0.00017629357 0.00037464491 -19.700567 0 737000 -19.700567 -19.700567 4.1403939e-08 -4.8655324e-05 -2.8249549e-05 7.7029085e-05 -19.700567 0 737100 -19.700567 -19.700567 -1.4194477e-06 -4.6361861e-06 -1.4773735e-06 1.8552167e-06 -19.700567 0 737200 -19.700567 -19.700567 -1.4226113e-08 -2.2469406e-08 -2.1816548e-08 1.6076166e-09 -19.700567 0 737235 -19.700567 -19.700567 -9.9024049e-10 -1.470943e-09 -1.052611e-09 -4.4716742e-10 -19.700567 0 Loop time of 27.6253 on 1 procs for 1352 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7000197735 -19.7005667836 -19.7005667836 Force two-norm initial, final = 0.133192 9.27835e-12 Force max component initial, final = 0.123292 6.17316e-12 Final line search alpha, max atom move = 1 6.17316e-12 Iterations, force evaluations = 1352 2700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.979 | 26.979 | 26.979 | 0.0 | 97.66 Neigh | 0.10732 | 0.10732 | 0.10732 | 0.0 | 0.39 Comm | 0.14359 | 0.14359 | 0.14359 | 0.0 | 0.52 Output | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.00 Modify | 0.0018024 | 0.0018024 | 0.0018024 | 0.0 | 0.01 Other | | 0.3931 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134787 ave 134787 max 134787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134787 Ave neighs/atom = 1161.96 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 : 737235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737235 -19.69131 -19.69131 10.952889 -6.3956488 7.3646104 31.889705 -19.69131 0 737300 -19.691915 -19.691915 -0.038839885 0.40240783 0.51530677 -1.0342343 -19.691915 0 737400 -19.691929 -19.691929 0.22026497 0.022550471 0.29537169 0.34287275 -19.691929 0 737500 -19.691933 -19.691933 -0.060439774 -0.29637068 0.002927131 0.11212423 -19.691933 0 737600 -19.691934 -19.691934 0.063533552 0.14965926 0.040364953 0.00057644297 -19.691934 0 737700 -19.691934 -19.691934 0.011504344 0.0057974285 0.01123777 0.017477835 -19.691934 0 737800 -19.691934 -19.691934 0.034276579 0.025858437 -0.010161888 0.087133187 -19.691934 0 737900 -19.691934 -19.691934 0.0036839416 0.010511229 -0.00070796646 0.001248562 -19.691934 0 738000 -19.691934 -19.691934 0.0006430819 0.00085255518 0.00072104552 0.00035564501 -19.691934 0 738100 -19.691934 -19.691934 -0.001010222 -0.0013721161 -0.00086900111 -0.00078954883 -19.691934 0 738104 -19.691934 -19.691934 -0.00028600503 -0.001105075 0.00017725148 6.9808457e-05 -19.691934 0 Loop time of 17.7744 on 1 procs for 869 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6913096759 -19.6919342143 -19.6919342143 Force two-norm initial, final = 0.142226 4.80967e-06 Force max component initial, final = 0.13381 4.63902e-06 Final line search alpha, max atom move = 1 4.63902e-06 Iterations, force evaluations = 869 1737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.32 | 17.32 | 17.32 | 0.0 | 97.44 Neigh | 0.10806 | 0.10806 | 0.10806 | 0.0 | 0.61 Comm | 0.093753 | 0.093753 | 0.093753 | 0.0 | 0.53 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.01 Other | | 0.2511 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134762 ave 134762 max 134762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134762 Ave neighs/atom = 1161.74 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 : 738104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738104 -19.683176 -19.683176 10.48091 -5.5237698 6.4123518 30.554148 -19.683176 0 738200 -19.683743 -19.683743 0.2981845 0.19147951 0.72691304 -0.02383906 -19.683743 0 738300 -19.683744 -19.683744 0.16543521 0.13498904 0.13394816 0.22736843 -19.683744 0 738400 -19.683744 -19.683744 -0.072949682 -0.048168594 -0.044738162 -0.12594229 -19.683744 0 738500 -19.683745 -19.683745 0.052914245 0.075697335 0.039625578 0.043419822 -19.683745 0 738600 -19.683745 -19.683745 0.013713244 0.040514777 0.053260817 -0.052635861 -19.683745 0 738700 -19.683745 -19.683745 0.00071031236 0.010545648 0.0028290996 -0.011243811 -19.683745 0 738800 -19.683745 -19.683745 0.0066014181 0.033073081 -0.0069634092 -0.0063054178 -19.683745 0 738900 -19.683745 -19.683745 0.0025089689 0.0020887102 0.0028731261 0.0025650705 -19.683745 0 739000 -19.683745 -19.683745 -0.00061455348 -0.00029864571 -0.00012346009 -0.0014215546 -19.683745 0 739100 -19.683745 -19.683745 5.7489173e-06 -1.7187404e-05 -4.9006993e-05 8.3441149e-05 -19.683745 0 739161 -19.683745 -19.683745 -2.9372297e-08 2.2969124e-07 -2.451297e-07 -7.2678433e-08 -19.683745 0 Loop time of 21.6371 on 1 procs for 1057 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 = -19.6831764261 -19.6837450203 -19.6837450203 Force two-norm initial, final = 0.135263 5.26923e-08 Force max component initial, final = 0.128246 1.36138e-08 Final line search alpha, max atom move = 0.5 6.80688e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.128 | 21.128 | 21.128 | 0.0 | 97.65 Neigh | 0.086317 | 0.086317 | 0.086317 | 0.0 | 0.40 Comm | 0.11279 | 0.11279 | 0.11279 | 0.0 | 0.52 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.0014954 | 0.0014954 | 0.0014954 | 0.0 | 0.01 Other | | 0.3081 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134722 ave 134722 max 134722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134722 Ave neighs/atom = 1161.4 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739161 -19.676168 -19.676168 9.126277 -4.6300455 5.2650873 26.743789 -19.676168 0 739200 -19.676574 -19.676574 -2.648704 -3.3702449 -0.31468064 -4.2611865 -19.676574 0 739300 -19.676606 -19.676606 -0.11181528 -0.32757453 0.33662417 -0.34449548 -19.676606 0 739400 -19.676606 -19.676606 -0.057705481 0.037984846 -0.10671948 -0.10438181 -19.676606 0 739500 -19.676606 -19.676606 -0.0088627627 -0.017943069 -0.0052589377 -0.0033862815 -19.676606 0 739600 -19.676606 -19.676606 0.0081691186 0.0030703745 0.013271488 0.0081654928 -19.676606 0 739700 -19.676606 -19.676606 -0.00042371612 -0.0048130483 0.00070275607 0.0028391439 -19.676606 0 739800 -19.676606 -19.676606 -0.003497128 -0.0044512478 -0.001888767 -0.0041513694 -19.676606 0 739900 -19.676606 -19.676606 -5.1423163e-05 0.00043195093 -0.00033844991 -0.0002477705 -19.676606 0 740000 -19.676606 -19.676606 0.0003003896 0.00026780789 0.00032727208 0.00030608884 -19.676606 0 740053 -19.676606 -19.676606 0.00017532616 0.001210895 -4.8830076e-05 -0.00063608645 -19.676606 0 Loop time of 18.2826 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6761683515 -19.6766064547 -19.6766064547 Force two-norm initial, final = 0.117992 5.76446e-06 Force max component initial, final = 0.112288 5.0859e-06 Final line search alpha, max atom move = 1 5.0859e-06 Iterations, force evaluations = 892 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.826 | 17.826 | 17.826 | 0.0 | 97.50 Neigh | 0.099843 | 0.099843 | 0.099843 | 0.0 | 0.55 Comm | 0.096807 | 0.096807 | 0.096807 | 0.0 | 0.53 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.0012045 | 0.0012045 | 0.0012045 | 0.0 | 0.01 Other | | 0.2587 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134738 ave 134738 max 134738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134738 Ave neighs/atom = 1161.53 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 740053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740053 -19.670558 -19.670558 7.3915149 -3.5640863 4.0544267 21.684204 -19.670558 0 740100 -19.67083 -19.67083 -0.13415295 -0.15195297 -0.29928551 0.048779627 -19.67083 0 740200 -19.670845 -19.670845 -0.22971823 -0.11582868 -0.30450939 -0.26881662 -19.670845 0 740300 -19.670846 -19.670846 -0.028950607 0.13596823 -0.082888291 -0.13993176 -19.670846 0 740400 -19.670847 -19.670847 0.11420347 0.032550524 0.12922857 0.18083131 -19.670847 0 740500 -19.670849 -19.670849 0.042298966 0.046693268 0.04754669 0.03265694 -19.670849 0 740600 -19.670849 -19.670849 -0.0018477607 0.0065512747 -0.019220768 0.0071262116 -19.670849 0 740700 -19.670849 -19.670849 0.0011929737 0.0051056172 0.00020443013 -0.0017311263 -19.670849 0 740800 -19.670849 -19.670849 2.2904917e-05 -5.3320299e-06 0.00014831298 -7.4266202e-05 -19.670849 0 740822 -19.670849 -19.670849 2.8902064e-06 1.4002886e-05 3.078681e-06 -8.4109475e-06 -19.670849 0 Loop time of 15.6167 on 1 procs for 769 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 = -19.6705580605 -19.6708487749 -19.6708487749 Force two-norm initial, final = 0.0953877 4.26913e-07 Force max component initial, final = 0.0910695 9.0385e-08 Final line search alpha, max atom move = 0.5 4.51925e-08 Iterations, force evaluations = 769 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.268 | 15.268 | 15.268 | 0.0 | 97.77 Neigh | 0.045325 | 0.045325 | 0.045325 | 0.0 | 0.29 Comm | 0.08058 | 0.08058 | 0.08058 | 0.0 | 0.52 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.01 Other | | 0.2216 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134656 ave 134656 max 134656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134656 Ave neighs/atom = 1160.83 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 : 740822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740822 -19.666474 -19.666474 5.3982559 -2.5615298 2.8909732 15.865324 -19.666474 0 740900 -19.666633 -19.666633 -0.07214197 0.08065878 -0.0034160815 -0.29366861 -19.666633 0 741000 -19.666634 -19.666634 -0.0023942194 -0.012238687 -0.013392686 0.018448715 -19.666634 0 741100 -19.666634 -19.666634 0.021072563 0.0028849473 -0.011585969 0.07191871 -19.666634 0 741200 -19.666634 -19.666634 -0.030102262 -0.033552416 -0.050770483 -0.0059838876 -19.666634 0 741300 -19.666634 -19.666634 -0.037298825 -0.038753548 -0.02378836 -0.049354568 -19.666634 0 741400 -19.666634 -19.666634 -0.011650161 0.0041395127 -0.002316348 -0.036773648 -19.666634 0 741500 -19.666634 -19.666634 0.0020371061 0.021698455 0.010258792 -0.025845929 -19.666634 0 741600 -19.666634 -19.666634 -0.0029026033 0.00080165205 -0.0078898195 -0.0016196424 -19.666634 0 741700 -19.666634 -19.666634 -0.0045466345 -0.0015027901 -0.0043710067 -0.0077661067 -19.666634 0 741800 -19.666634 -19.666634 0.00016608121 0.00075299132 -0.0003467689 9.2021202e-05 -19.666634 0 741896 -19.666634 -19.666634 -1.4867015e-09 4.8753131e-07 -4.7112845e-07 -2.0862965e-08 -19.666634 0 Loop time of 21.9668 on 1 procs for 1074 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 = -19.6664740657 -19.6666344557 -19.6666344557 Force two-norm initial, final = 0.0697323 3.64842e-09 Force max component initial, final = 0.0666466 2.04842e-09 Final line search alpha, max atom move = 0.5 1.02421e-09 Iterations, force evaluations = 1074 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.494 | 21.494 | 21.494 | 0.0 | 97.85 Neigh | 0.04798 | 0.04798 | 0.04798 | 0.0 | 0.22 Comm | 0.11193 | 0.11193 | 0.11193 | 0.0 | 0.51 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.00 Modify | 0.0014563 | 0.0014563 | 0.0014563 | 0.0 | 0.01 Other | | 0.3109 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134601 ave 134601 max 134601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134601 Ave neighs/atom = 1160.35 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 : 741896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741896 -19.663968 -19.663968 3.3129866 -1.5361087 1.7387269 9.7363417 -19.663968 0 741900 -19.663974 -19.663974 -3.693848 -6.7529589 -6.912089 2.5835038 -19.663974 0 742000 -19.664028 -19.664028 0.19103497 0.10610314 0.68469552 -0.21769374 -19.664028 0 742100 -19.664032 -19.664032 0.26883018 0.6077894 -0.089228837 0.28792999 -19.664032 0 742200 -19.664033 -19.664033 0.0057858759 -0.0037822521 0.0056333428 0.015506537 -19.664033 0 742300 -19.664033 -19.664033 0.035855725 0.013758741 0.075984348 0.017824085 -19.664033 0 742400 -19.664033 -19.664033 0.0027332714 0.016537044 -0.0054615211 -0.0028757091 -19.664033 0 742500 -19.664033 -19.664033 0.001040034 0.0004935005 0.0018957129 0.00073088851 -19.664033 0 742600 -19.664033 -19.664033 3.2797649e-05 -3.879823e-05 -0.0001222956 0.00025948678 -19.664033 0 742700 -19.664033 -19.664033 0.0002278474 0.00015476555 0.00060988985 -8.11132e-05 -19.664033 0 742800 -19.664033 -19.664033 3.876305e-07 1.4720054e-07 4.7475079e-07 5.4094018e-07 -19.664033 0 742900 -19.664033 -19.664033 2.0020014e-07 3.1012822e-07 2.194177e-07 7.1054502e-08 -19.664033 0 743000 -19.664033 -19.664033 4.2918533e-09 8.125479e-10 1.022856e-08 1.8344524e-09 -19.664033 0 743085 -19.664033 -19.664033 1.9607189e-11 -6.3699958e-12 -4.7824059e-11 1.1301562e-10 -19.664033 0 Loop time of 24.4419 on 1 procs for 1189 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6639676259 -19.6640334921 -19.6640334921 Force two-norm initial, final = 0.0428019 8.29788e-13 Force max component initial, final = 0.0409072 4.74832e-13 Final line search alpha, max atom move = 1 4.74832e-13 Iterations, force evaluations = 1189 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.945 | 23.945 | 23.945 | 0.0 | 97.97 Neigh | 0.022215 | 0.022215 | 0.022215 | 0.0 | 0.09 Comm | 0.12391 | 0.12391 | 0.12391 | 0.0 | 0.51 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.0016038 | 0.0016038 | 0.0016038 | 0.0 | 0.01 Other | | 0.3492 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134557 ave 134557 max 134557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134557 Ave neighs/atom = 1159.97 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 : 743085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743085 -19.663057 -19.663057 1.219916 -0.55342423 0.63664508 3.5765272 -19.663057 0 743100 -19.66307 -19.66307 -1.1664036 0.27628463 -0.81559152 -2.9599038 -19.66307 0 743200 -19.663071 -19.663071 -0.061608182 0.09344989 -0.069826295 -0.20844814 -19.663071 0 743300 -19.663072 -19.663072 -0.088300908 -0.07853827 -0.081190598 -0.10517385 -19.663072 0 743400 -19.663072 -19.663072 -0.062707041 -0.10594595 -0.023151977 -0.059023194 -19.663072 0 743500 -19.663072 -19.663072 -0.0008895892 -0.00048355044 -0.0038210218 0.0016358046 -19.663072 0 743600 -19.663072 -19.663072 -0.0011455442 -0.0010940008 -0.00080460729 -0.0015380245 -19.663072 0 743700 -19.663072 -19.663072 -0.00029776873 -0.00065070122 0.00068382109 -0.00092642606 -19.663072 0 743800 -19.663072 -19.663072 -8.1976977e-05 -5.8227675e-05 -0.00011482414 -7.2879115e-05 -19.663072 0 743803 -19.663072 -19.663072 -1.0033952e-07 1.1831813e-06 1.4587544e-06 -2.9429543e-06 -19.663072 0 Loop time of 14.8621 on 1 procs for 718 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 = -19.6630568348 -19.6630722764 -19.6630722764 Force two-norm initial, final = 0.0159091 8.81661e-08 Force max component initial, final = 0.0150284 1.97543e-08 Final line search alpha, max atom move = 0.5 9.87714e-09 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.549 | 14.549 | 14.549 | 0.0 | 97.89 Neigh | 0.024145 | 0.024145 | 0.024145 | 0.0 | 0.16 Comm | 0.075519 | 0.075519 | 0.075519 | 0.0 | 0.51 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.01 Other | | 0.2123 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134518 ave 134518 max 134518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134518 Ave neighs/atom = 1159.64 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 : 743803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743803 -19.663747 -19.663747 -0.81024871 0.43265437 -0.41569008 -2.4477104 -19.663747 0 743900 -19.663758 -19.663758 0.021232872 0.040875259 0.010391825 0.012431533 -19.663758 0 744000 -19.663758 -19.663758 0.0003364612 -0.0078398945 0.013066218 -0.0042169403 -19.663758 0 744100 -19.663758 -19.663758 -0.0011772456 0.00058784575 0.016586868 -0.02070645 -19.663758 0 744200 -19.663758 -19.663758 0.00032243213 0.0020590709 0.0011664215 -0.002258196 -19.663758 0 744300 -19.663758 -19.663758 1.0680929e-05 6.2534675e-05 -2.6740231e-05 -3.7516578e-06 -19.663758 0 744400 -19.663758 -19.663758 3.0382289e-07 8.7968195e-07 -2.2641667e-07 2.5820338e-07 -19.663758 0 744500 -19.663758 -19.663758 2.5228357e-08 3.160131e-07 -1.7553985e-07 -6.4788186e-08 -19.663758 0 744600 -19.663758 -19.663758 7.5709249e-09 -8.4659336e-09 5.2687412e-08 -2.1508704e-08 -19.663758 0 744654 -19.663758 -19.663758 1.0333721e-08 4.3957206e-09 8.2914305e-09 1.8314013e-08 -19.663758 0 Loop time of 17.3179 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6637469189 -19.6637581367 -19.6637581367 Force two-norm initial, final = 0.0110648 9.82652e-11 Force max component initial, final = 0.0102856 7.69578e-11 Final line search alpha, max atom move = 1 7.69578e-11 Iterations, force evaluations = 851 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.969 | 16.969 | 16.969 | 0.0 | 97.98 Neigh | 0.012817 | 0.012817 | 0.012817 | 0.0 | 0.07 Comm | 0.087883 | 0.087883 | 0.087883 | 0.0 | 0.51 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.01 Other | | 0.2471 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134533 ave 134533 max 134533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134533 Ave neighs/atom = 1159.77 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 : 744654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744654 -19.666034 -19.666034 -2.8289931 1.312525 -1.4518652 -8.3476391 -19.666034 0 744700 -19.666084 -19.666084 0.15695368 0.23483081 0.076208478 0.15982176 -19.666084 0 744800 -19.666087 -19.666087 0.030465616 0.0096527991 0.024493926 0.057250122 -19.666087 0 744900 -19.666087 -19.666087 -0.020429416 0.015198757 -0.0992394 0.022752395 -19.666087 0 745000 -19.666087 -19.666087 -0.017786497 -0.0078125117 -0.019365579 -0.0261814 -19.666087 0 745100 -19.666087 -19.666087 -0.002060576 -0.0030599714 -0.0018848192 -0.0012369375 -19.666087 0 745200 -19.666087 -19.666087 -0.00077857069 0.00026029007 -0.0007452576 -0.0018507445 -19.666087 0 745300 -19.666087 -19.666087 -0.0061709183 -0.0044396779 -0.010858987 -0.0032140901 -19.666087 0 745400 -19.666087 -19.666087 -0.0017041921 -0.0016722286 0.0023897772 -0.0058301249 -19.666087 0 745473 -19.666087 -19.666087 -0.00016218629 0.00027638092 -0.00021635662 -0.00054658319 -19.666087 0 Loop time of 16.7751 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6660343533 -19.6660867865 -19.6660867865 Force two-norm initial, final = 0.0366766 2.81286e-06 Force max component initial, final = 0.0350768 2.29676e-06 Final line search alpha, max atom move = 1 2.29676e-06 Iterations, force evaluations = 819 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.424 | 16.424 | 16.424 | 0.0 | 97.91 Neigh | 0.023947 | 0.023947 | 0.023947 | 0.0 | 0.14 Comm | 0.085621 | 0.085621 | 0.085621 | 0.0 | 0.51 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0011168 | 0.0011168 | 0.0011168 | 0.0 | 0.01 Other | | 0.2397 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134575 ave 134575 max 134575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134575 Ave neighs/atom = 1160.13 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 : 745473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745473 -19.669901 -19.669901 -4.6660067 2.2923231 -2.459405 -13.830938 -19.669901 0 745500 -19.670023 -19.670023 -0.034718629 -0.0974231 0.21101437 -0.21774716 -19.670023 0 745600 -19.670033 -19.670033 0.096760009 0.089587395 0.14695275 0.053739886 -19.670033 0 745700 -19.670034 -19.670034 0.11881189 0.089821461 0.21479765 0.051816565 -19.670034 0 745800 -19.670035 -19.670035 0.093613777 0.079640408 0.037181813 0.16401911 -19.670035 0 745900 -19.670036 -19.670036 -0.016409692 -0.010378463 -0.039684779 0.00083416638 -19.670036 0 746000 -19.670036 -19.670036 0.0011381537 -0.029139061 -0.010764908 0.04331843 -19.670036 0 746100 -19.670036 -19.670036 -0.0014796258 -0.0011558041 -0.00086843861 -0.0024146348 -19.670036 0 746179 -19.670036 -19.670036 -1.7643897e-06 2.9503688e-06 -5.2076588e-06 -3.0358791e-06 -19.670036 0 Loop time of 14.5846 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6699014373 -19.6700361887 -19.6700361887 Force two-norm initial, final = 0.0607993 5.07753e-07 Force max component initial, final = 0.058112 1.30636e-07 Final line search alpha, max atom move = 0.5 6.53179e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.256 | 14.256 | 14.256 | 0.0 | 97.75 Neigh | 0.044341 | 0.044341 | 0.044341 | 0.0 | 0.30 Comm | 0.075244 | 0.075244 | 0.075244 | 0.0 | 0.52 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.00 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.01 Other | | 0.208 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134600 ave 134600 max 134600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134600 Ave neighs/atom = 1160.34 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 : 746179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746179 -19.675295 -19.675295 -6.456064 3.123839 -3.4955422 -18.996489 -19.675295 0 746200 -19.675519 -19.675519 -0.54923153 -0.77219106 -0.15623556 -0.71926798 -19.675519 0 746300 -19.675545 -19.675545 0.23172212 0.411683 0.22167823 0.061805133 -19.675545 0 746400 -19.675546 -19.675546 0.022099969 -0.0082957424 0.0062520958 0.068343552 -19.675546 0 746500 -19.675546 -19.675546 -0.0018635614 0.00060780853 -0.0084178655 0.0022193729 -19.675546 0 746600 -19.675546 -19.675546 -3.9557504e-05 0.0046016121 0.0031602429 -0.0078805274 -19.675546 0 746700 -19.675546 -19.675546 -3.1483651e-05 0.001198138 0.0010199452 -0.0023125341 -19.675546 0 746800 -19.675546 -19.675546 1.292334e-05 0.00015750265 0.00014910626 -0.00026783889 -19.675546 0 746888 -19.675546 -19.675546 5.2425734e-07 1.7906688e-05 1.296825e-05 -2.9302167e-05 -19.675546 0 Loop time of 14.5167 on 1 procs for 709 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 = -19.6752948799 -19.6755456362 -19.6755456362 Force two-norm initial, final = 0.0835288 4.30277e-07 Force max component initial, final = 0.0798028 1.23099e-07 Final line search alpha, max atom move = 0.5 6.15493e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.173 | 14.173 | 14.173 | 0.0 | 97.63 Neigh | 0.060335 | 0.060335 | 0.060335 | 0.0 | 0.42 Comm | 0.07571 | 0.07571 | 0.07571 | 0.0 | 0.52 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.01 Other | | 0.2067 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134651 ave 134651 max 134651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134651 Ave neighs/atom = 1160.78 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 : 746888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746888 -19.682088 -19.682088 -7.990849 3.9420813 -4.4640658 -23.450563 -19.682088 0 746900 -19.682402 -19.682402 -0.59996667 -2.1073017 0.87517893 -0.56777725 -19.682402 0 747000 -19.682469 -19.682469 0.019389307 0.17498621 0.028048263 -0.14486655 -19.682469 0 747100 -19.682471 -19.682471 0.1225749 0.24594654 0.19675147 -0.074973315 -19.682471 0 747200 -19.682471 -19.682471 -0.069747564 -0.06223055 -0.0067562408 -0.1402559 -19.682471 0 747300 -19.682472 -19.682472 -0.0025273005 0.0084558512 -0.0041393784 -0.011898374 -19.682472 0 747400 -19.682472 -19.682472 -0.01171975 0.014366287 -0.08015443 0.030628894 -19.682472 0 747500 -19.682472 -19.682472 0.0044062232 0.013339228 0.0039265543 -0.0040471128 -19.682472 0 747600 -19.682472 -19.682472 0.0046968703 0.0030957039 0.0058477427 0.0051471643 -19.682472 0 747700 -19.682472 -19.682472 0.00077896751 -0.0030420459 0.0023403859 0.0030385624 -19.682472 0 747800 -19.682472 -19.682472 0.00013273675 0.00048332444 -0.00092968449 0.00084457029 -19.682472 0 747900 -19.682472 -19.682472 -4.5988735e-05 -0.0001574655 3.0724809e-07 1.9192047e-05 -19.682472 0 747945 -19.682472 -19.682472 -2.1500811e-07 -1.7259824e-07 -1.1675773e-07 -3.5566836e-07 -19.682472 0 Loop time of 21.682 on 1 procs for 1057 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 = -19.6820878939 -19.6824719894 -19.6824719894 Force two-norm initial, final = 0.103254 6.4819e-08 Force max component initial, final = 0.0984925 1.39275e-08 Final line search alpha, max atom move = 0.5 6.96374e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.166 | 21.166 | 21.166 | 0.0 | 97.62 Neigh | 0.093326 | 0.093326 | 0.093326 | 0.0 | 0.43 Comm | 0.11309 | 0.11309 | 0.11309 | 0.0 | 0.52 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.0014329 | 0.0014329 | 0.0014329 | 0.0 | 0.01 Other | | 0.3082 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134656 ave 134656 max 134656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134656 Ave neighs/atom = 1160.83 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 : 747945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747945 -19.690016 -19.690016 -9.1349041 4.6991977 -5.4057206 -26.698189 -19.690016 0 748000 -19.690489 -19.690489 0.48284508 -0.72301134 2.3463212 -0.17477464 -19.690489 0 748100 -19.690512 -19.690512 -0.44648608 0.4386632 -1.2573167 -0.52080473 -19.690512 0 748200 -19.69052 -19.69052 -0.037028366 -0.45473022 0.16004475 0.18360037 -19.69052 0 748300 -19.690521 -19.690521 -0.030365675 -0.023058153 -0.021251574 -0.046787298 -19.690521 0 748400 -19.690521 -19.690521 0.02440953 0.073455915 -0.021148333 0.020921008 -19.690521 0 748500 -19.690521 -19.690521 0.0018799486 0.0065000153 0.0028965464 -0.0037567159 -19.690521 0 748600 -19.690521 -19.690521 0.00031431404 0.00028877312 0.00085889754 -0.00020472855 -19.690521 0 748612 -19.690521 -19.690521 0.00012318095 5.3879837e-05 4.3469094e-05 0.00027219393 -19.690521 0 Loop time of 13.5359 on 1 procs for 667 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6900158254 -19.6905213927 -19.6905213927 Force two-norm initial, final = 0.11794 1.27299e-06 Force max component initial, final = 0.112102 1.14295e-06 Final line search alpha, max atom move = 1 1.14295e-06 Iterations, force evaluations = 667 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.107 | 13.107 | 13.107 | 0.0 | 96.83 Neigh | 0.16056 | 0.16056 | 0.16056 | 0.0 | 1.19 Comm | 0.076245 | 0.076245 | 0.076245 | 0.0 | 0.56 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.01 Other | | 0.1908 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134760 ave 134760 max 134760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134760 Ave neighs/atom = 1161.72 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748612 -19.698573 -19.698573 -9.6566464 5.4334104 -6.2571453 -28.146204 -19.698573 0 748700 -19.699123 -19.699123 0.051889404 0.2315036 -0.11314453 0.037309142 -19.699123 0 748800 -19.699142 -19.699142 -0.062522662 -0.032296773 -0.17599937 0.020728155 -19.699142 0 748900 -19.699143 -19.699143 0.1081503 0.068153523 0.14029801 0.11599938 -19.699143 0 749000 -19.699143 -19.699143 -0.004273768 0.029289852 -0.03513868 -0.0069724759 -19.699143 0 749100 -19.699143 -19.699143 -0.0023041526 0.0040512494 -0.0063163439 -0.0046473633 -19.699143 0 749200 -19.699143 -19.699143 0.00068642844 -0.00058230487 0.0011475367 0.0014940535 -19.699143 0 749300 -19.699143 -19.699143 -0.00043326223 -0.00026526591 -0.00031947902 -0.00071504176 -19.699143 0 749321 -19.699143 -19.699143 1.4053551e-06 6.3683242e-05 5.7175904e-05 -0.00011664308 -19.699143 0 Loop time of 14.3952 on 1 procs for 709 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 = -19.6985731397 -19.6991432932 -19.6991432932 Force two-norm initial, final = 0.125148 1.26527e-06 Force max component initial, final = 0.118146 4.89646e-07 Final line search alpha, max atom move = 0.5 2.44823e-07 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.02 | 14.02 | 14.02 | 0.0 | 97.40 Neigh | 0.091106 | 0.091106 | 0.091106 | 0.0 | 0.63 Comm | 0.077146 | 0.077146 | 0.077146 | 0.0 | 0.54 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.01 Other | | 0.2053 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134742 ave 134742 max 134742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134742 Ave neighs/atom = 1161.57 Neighbor list builds = 39 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749321 -19.706883 -19.706883 -9.175987 6.086368 -6.8722993 -26.74203 -19.706883 0 749400 -19.707397 -19.707397 0.23863532 0.41236502 0.71002035 -0.4064794 -19.707397 0 749500 -19.707407 -19.707407 -0.033215642 0.10933606 0.0019258656 -0.21090885 -19.707407 0 749600 -19.707407 -19.707407 0.007548742 0.011065077 0.0061448963 0.0054362526 -19.707407 0 749700 -19.707407 -19.707407 -0.00058651302 -0.00062724666 -0.00062280686 -0.00050948555 -19.707407 0 749800 -19.707407 -19.707407 -1.5846278e-05 0.00012764609 -7.4354569e-05 -0.00010083036 -19.707407 0 749900 -19.707407 -19.707407 3.2448897e-07 1.0631754e-06 7.9564511e-07 -8.8535358e-07 -19.707407 0 750000 -19.707407 -19.707407 2.5161943e-09 2.3445243e-09 4.5603737e-09 6.4368486e-10 -19.707407 0 750100 -19.707407 -19.707407 -4.5292023e-09 -1.9223817e-09 -4.8966456e-09 -6.7685796e-09 -19.707407 0 750199 -19.707407 -19.707407 -1.3952211e-10 -1.1856173e-09 -1.8594948e-09 2.6265458e-09 -19.707407 0 Loop time of 18.0103 on 1 procs for 878 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7068830312 -19.7074072397 -19.7074072397 Force two-norm initial, final = 0.120545 1.44193e-11 Force max component initial, final = 0.112216 1.10224e-11 Final line search alpha, max atom move = 1 1.10224e-11 Iterations, force evaluations = 878 1751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.586 | 17.586 | 17.586 | 0.0 | 97.65 Neigh | 0.073981 | 0.073981 | 0.073981 | 0.0 | 0.41 Comm | 0.093293 | 0.093293 | 0.093293 | 0.0 | 0.52 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0012448 | 0.0012448 | 0.0012448 | 0.0 | 0.01 Other | | 0.2552 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134806 ave 134806 max 134806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134806 Ave neighs/atom = 1162.12 Neighbor list builds = 31 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750199 -19.713606 -19.713606 -7.244506 6.5742623 -7.070192 -21.237588 -19.713606 0 750200 -19.713622 -19.713622 3.5116612 7.3819931 2.3644827 0.78850776 -19.713622 0 750300 -19.713942 -19.713942 -0.25151307 -0.10040011 -0.40499426 -0.24914485 -19.713942 0 750400 -19.713945 -19.713945 -0.13676395 -0.18805205 -0.10370842 -0.11853137 -19.713945 0 750500 -19.713947 -19.713947 -0.12903815 -0.19427313 -0.042284635 -0.15055669 -19.713947 0 750600 -19.713953 -19.713953 0.033076029 0.060689412 0.078355206 -0.039816531 -19.713953 0 750700 -19.713953 -19.713953 -0.039079006 -0.022677765 -0.027440198 -0.067119056 -19.713953 0 750800 -19.713953 -19.713953 -0.0062512554 0.0048080199 -0.0051216509 -0.018440135 -19.713953 0 750900 -19.713953 -19.713953 1.5729925e-05 0.00039383784 0.00036795051 -0.00071459857 -19.713953 0 750905 -19.713953 -19.713953 1.4665054e-06 6.4219851e-05 -6.2475153e-05 2.6548177e-06 -19.713953 0 Loop time of 14.4919 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7136058788 -19.7139530651 -19.7139530651 Force two-norm initial, final = 0.0994019 1.10766e-06 Force max component initial, final = 0.0890922 2.69293e-07 Final line search alpha, max atom move = 0.5 1.34646e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.143 | 14.143 | 14.143 | 0.0 | 97.59 Neigh | 0.065428 | 0.065428 | 0.065428 | 0.0 | 0.45 Comm | 0.076014 | 0.076014 | 0.076014 | 0.0 | 0.52 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0010889 | 0.0010889 | 0.0010889 | 0.0 | 0.01 Other | | 0.2059 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134833 ave 134833 max 134833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134833 Ave neighs/atom = 1162.35 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 : 750905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750905 -19.717051 -19.717051 -3.532791 6.7722622 -6.6616938 -10.708941 -19.717051 0 751000 -19.717177 -19.717177 0.43129115 0.50924136 0.46205382 0.32257827 -19.717177 0 751100 -19.717178 -19.717178 -0.05362194 -0.14318802 -0.072237793 0.054559993 -19.717178 0 751200 -19.717179 -19.717179 -0.24923275 -0.18657358 -0.26064086 -0.30048379 -19.717179 0 751300 -19.71718 -19.71718 0.011328786 -0.010553675 -0.044059594 0.088599628 -19.71718 0 751400 -19.71718 -19.71718 -0.034872472 -0.05286705 -0.020243678 -0.031506687 -19.71718 0 751500 -19.71718 -19.71718 -0.0010798938 -0.005362557 0.012310755 -0.010187879 -19.71718 0 751600 -19.71718 -19.71718 0.0022507389 0.0018270576 0.0041234335 0.00080172551 -19.71718 0 751700 -19.71718 -19.71718 -1.5651543e-05 -1.266645e-05 -4.7448974e-05 1.3160793e-05 -19.71718 0 751800 -19.71718 -19.71718 5.7409042e-05 -4.3653449e-05 7.7014173e-05 0.0001388664 -19.71718 0 751900 -19.71718 -19.71718 9.0213286e-08 1.2084808e-07 1.1465915e-07 3.5132628e-08 -19.71718 0 751972 -19.71718 -19.71718 6.1626706e-10 7.2035854e-09 -6.8771615e-09 1.5223773e-09 -19.71718 0 Loop time of 21.6064 on 1 procs for 1067 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 = -19.7170511763 -19.7171797122 -19.7171797122 Force two-norm initial, final = 0.0609585 5.99353e-11 Force max component initial, final = 0.0449141 3.02039e-11 Final line search alpha, max atom move = 0.5 1.5102e-11 Iterations, force evaluations = 1067 2133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.148 | 21.148 | 21.148 | 0.0 | 97.88 Neigh | 0.040061 | 0.040061 | 0.040061 | 0.0 | 0.19 Comm | 0.10992 | 0.10992 | 0.10992 | 0.0 | 0.51 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.0014782 | 0.0014782 | 0.0014782 | 0.0 | 0.01 Other | | 0.3066 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134828 ave 134828 max 134828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134828 Ave neighs/atom = 1162.31 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 : 751972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751972 -19.715722 -19.715722 1.8608039 6.5561609 -5.600819 4.62707 -19.715722 0 752000 -19.715794 -19.715794 0.29069117 0.60942771 -0.21431237 0.47695819 -19.715794 0 752100 -19.715798 -19.715798 -0.053582517 -0.32877376 0.25454799 -0.086521782 -19.715798 0 752200 -19.7158 -19.7158 -0.16482121 0.021122478 -0.44248439 -0.073101714 -19.7158 0 752300 -19.715802 -19.715802 0.26470371 0.39315118 0.3375159 0.063444033 -19.715802 0 752400 -19.715803 -19.715803 -0.087734159 -0.075203251 -0.11414229 -0.073856939 -19.715803 0 752500 -19.715803 -19.715803 -0.034531269 -0.031973703 -0.033911906 -0.037708199 -19.715803 0 752600 -19.715803 -19.715803 -0.040590738 -0.04707255 -0.094746583 0.02004692 -19.715803 0 752700 -19.715803 -19.715803 0.0051485313 -0.019331508 -0.024752016 0.059529118 -19.715803 0 752800 -19.715803 -19.715803 0.00018935675 -0.001582635 0.00043179774 0.0017189075 -19.715803 0 752900 -19.715803 -19.715803 0.00019799423 0.00015327284 0.00013362811 0.00030708175 -19.715803 0 753000 -19.715803 -19.715803 1.1015037e-05 -5.8436298e-05 -3.0813478e-05 0.00012229489 -19.715803 0 753100 -19.715803 -19.715803 -4.9695615e-06 -2.2221307e-05 4.9717033e-05 -4.2404411e-05 -19.715803 0 753200 -19.715803 -19.715803 -2.5751791e-05 -2.1755403e-05 -3.5022214e-05 -2.0477755e-05 -19.715803 0 753300 -19.715803 -19.715803 -6.2162733e-06 -1.6018005e-05 4.9104875e-06 -7.5413028e-06 -19.715803 0 753344 -19.715803 -19.715803 -1.2257807e-05 -2.1844272e-05 -3.1908623e-06 -1.1738286e-05 -19.715803 0 Loop time of 28.0005 on 1 procs for 1372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7157215434 -19.7158033669 -19.7158033669 Force two-norm initial, final = 0.0419734 1.05426e-07 Force max component initial, final = 0.0274941 9.1601e-08 Final line search alpha, max atom move = 1 9.1601e-08 Iterations, force evaluations = 1372 2741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.423 | 27.423 | 27.423 | 0.0 | 97.94 Neigh | 0.034369 | 0.034369 | 0.034369 | 0.0 | 0.12 Comm | 0.1416 | 0.1416 | 0.1416 | 0.0 | 0.51 Output | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.00 Modify | 0.0018997 | 0.0018997 | 0.0018997 | 0.0 | 0.01 Other | | 0.3987 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134857 ave 134857 max 134857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134857 Ave neighs/atom = 1162.56 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 : 753344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753344 -19.709155 -19.709155 7.8223334 5.5219593 -4.0287839 21.973825 -19.709155 0 753400 -19.709509 -19.709509 -0.14496899 -0.27571232 -0.1112855 -0.047909158 -19.709509 0 753500 -19.709527 -19.709527 -0.15819441 0.10073383 -0.35317817 -0.2221389 -19.709527 0 753600 -19.709529 -19.709529 0.019222149 0.022445068 0.0056777833 0.029543596 -19.709529 0 753700 -19.709529 -19.709529 -0.010459247 -0.0068612476 -0.0070161172 -0.017500378 -19.709529 0 753800 -19.709529 -19.709529 -0.0043557159 -0.0024575032 -0.0060473542 -0.0045622903 -19.709529 0 753900 -19.709529 -19.709529 2.7738788e-05 0.0002193627 -4.1273216e-05 -9.4873124e-05 -19.709529 0 754000 -19.709529 -19.709529 0.00017475811 0.00017456696 -7.2919878e-05 0.00042262724 -19.709529 0 754100 -19.709529 -19.709529 5.8445604e-05 4.8623724e-05 7.4695572e-05 5.2017516e-05 -19.709529 0 754200 -19.709529 -19.709529 7.2200122e-06 -3.4865752e-05 5.4418848e-05 2.10694e-06 -19.709529 0 754266 -19.709529 -19.709529 -5.5965296e-05 -5.9885879e-05 -6.6176155e-05 -4.1833854e-05 -19.709529 0 Loop time of 18.6924 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7091545353 -19.7095285804 -19.7095285804 Force two-norm initial, final = 0.0984865 4.18365e-07 Force max component initial, final = 0.0921547 2.77613e-07 Final line search alpha, max atom move = 1 2.77613e-07 Iterations, force evaluations = 922 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.266 | 18.266 | 18.266 | 0.0 | 97.72 Neigh | 0.062763 | 0.062763 | 0.062763 | 0.0 | 0.34 Comm | 0.096778 | 0.096778 | 0.096778 | 0.0 | 0.52 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.0012059 | 0.0012059 | 0.0012059 | 0.0 | 0.01 Other | | 0.2658 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134817 ave 134817 max 134817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134817 Ave neighs/atom = 1162.22 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754266 -19.698341 -19.698341 13.172348 3.9844847 -2.2858929 37.818453 -19.698341 0 754300 -19.69918 -19.69918 1.4927392 -0.88932955 8.0355188 -2.6679717 -19.69918 0 754400 -19.699245 -19.699245 0.14237567 0.14770199 0.13998867 0.13943635 -19.699245 0 754500 -19.69925 -19.69925 0.11094031 -0.0039707828 0.14463527 0.19215644 -19.69925 0 754600 -19.699251 -19.699251 -0.063987679 -0.060255839 -0.028258364 -0.10344883 -19.699251 0 754700 -19.699251 -19.699251 0.011294632 0.01549456 0.0041323351 0.014257 -19.699251 0 754800 -19.699251 -19.699251 0.0023675388 -0.0097357534 0.013926172 0.0029121973 -19.699251 0 754900 -19.699251 -19.699251 0.0016831368 0.0030935761 0.0028966035 -0.00094076908 -19.699251 0 755000 -19.699251 -19.699251 0.0060846581 0.0076426947 0.001934311 0.0086769687 -19.699251 0 755100 -19.699251 -19.699251 -0.00015003047 1.2550253e-05 0.0011047724 -0.001567414 -19.699251 0 755200 -19.699251 -19.699251 -0.00054897759 -0.00031298068 -0.00069959771 -0.00063435438 -19.699251 0 755300 -19.699251 -19.699251 2.9504898e-06 -1.0538685e-05 9.2154763e-07 1.8468607e-05 -19.699251 0 755400 -19.699251 -19.699251 9.6985809e-06 6.5175777e-06 1.9926527e-05 2.6516377e-06 -19.699251 0 755456 -19.699251 -19.699251 -4.2593274e-08 7.6236515e-08 -5.5459589e-08 -1.4855675e-07 -19.699251 0 Loop time of 24.1319 on 1 procs for 1190 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 = -19.6983414571 -19.6992514125 -19.6992514125 Force two-norm initial, final = 0.162801 1.31048e-09 Force max component initial, final = 0.158639 6.23109e-10 Final line search alpha, max atom move = 0.5 3.11555e-10 Iterations, force evaluations = 1190 2377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.567 | 23.567 | 23.567 | 0.0 | 97.66 Neigh | 0.092858 | 0.092858 | 0.092858 | 0.0 | 0.38 Comm | 0.12543 | 0.12543 | 0.12543 | 0.0 | 0.52 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.0015914 | 0.0015914 | 0.0015914 | 0.0 | 0.01 Other | | 0.3448 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134755 ave 134755 max 134755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134755 Ave neighs/atom = 1161.68 Neighbor list builds = 41 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 : 755456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755456 -19.68517 -19.68517 16.642455 2.0445721 -0.78181731 48.664611 -19.68517 0 755500 -19.686487 -19.686487 0.34360522 0.26918558 0.24249298 0.5191371 -19.686487 0 755600 -19.686565 -19.686565 0.050822298 0.15237356 -0.21240182 0.21249515 -19.686565 0 755700 -19.686568 -19.686568 0.043160221 0.12054288 0.024675868 -0.015738082 -19.686568 0 755800 -19.686569 -19.686569 0.0080416824 -0.037954032 0.10263536 -0.040556285 -19.686569 0 755900 -19.686569 -19.686569 0.01645124 -0.0042054079 -0.024413352 0.07797248 -19.686569 0 756000 -19.686569 -19.686569 0.0070513696 0.0046792986 0.00021271876 0.016262091 -19.686569 0 756100 -19.686569 -19.686569 0.0096411584 0.0085365919 0.0060993686 0.014287515 -19.686569 0 756200 -19.686569 -19.686569 0.0057562142 -0.020138754 0.025378652 0.012028745 -19.686569 0 756300 -19.686569 -19.686569 0.00089832819 0.00013892131 0.001243968 0.0013120953 -19.686569 0 756400 -19.686569 -19.686569 0.0036114956 -0.0047093645 0.0017493828 0.013794468 -19.686569 0 756500 -19.686569 -19.686569 0.00036752737 -0.00065994308 0.00040602051 0.0013565047 -19.686569 0 756600 -19.686569 -19.686569 -3.8030025e-05 0.00014229708 -0.00021556528 -4.0821877e-05 -19.686569 0 756700 -19.686569 -19.686569 -3.0268393e-05 -6.0384965e-05 5.4127906e-06 -3.5833006e-05 -19.686569 0 756800 -19.686569 -19.686569 -4.233055e-05 2.8974602e-06 -3.8922397e-05 -9.0966714e-05 -19.686569 0 756893 -19.686569 -19.686569 7.0872219e-09 -1.4702924e-08 2.6475902e-09 3.3316999e-08 -19.686569 0 Loop time of 29.1974 on 1 procs for 1437 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 = -19.6851704493 -19.6865689365 -19.6865689365 Force two-norm initial, final = 0.20809 6.46124e-10 Force max component initial, final = 0.20421 1.82054e-10 Final line search alpha, max atom move = 0.5 9.10268e-11 Iterations, force evaluations = 1437 2870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.491 | 28.491 | 28.491 | 0.0 | 97.58 Neigh | 0.13666 | 0.13666 | 0.13666 | 0.0 | 0.47 Comm | 0.15308 | 0.15308 | 0.15308 | 0.0 | 0.52 Output | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.00 Modify | 0.0019462 | 0.0019462 | 0.0019462 | 0.0 | 0.01 Other | | 0.4141 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134742 ave 134742 max 134742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134742 Ave neighs/atom = 1161.57 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 : 756893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756893 -19.671439 -19.671439 18.040143 0.26308334 0.25060977 53.606735 -19.671439 0 756900 -19.672571 -19.672571 3.0010485 1.1951629 0.92478908 6.8831934 -19.672571 0 757000 -19.673062 -19.673062 0.23688902 -0.11847087 0.31794003 0.51119791 -19.673062 0 757100 -19.673069 -19.673069 0.12391724 -0.31595517 0.26287614 0.42483075 -19.673069 0 757200 -19.67307 -19.67307 0.040751607 0.011442746 0.20698045 -0.096168375 -19.67307 0 757300 -19.673072 -19.673072 -0.014598529 -0.010547948 -0.058943017 0.025695378 -19.673072 0 757400 -19.673072 -19.673072 0.0042066198 0.014591644 0.010007894 -0.011979679 -19.673072 0 757500 -19.673072 -19.673072 -0.0022256925 -0.047068187 0.0076542967 0.032736813 -19.673072 0 757600 -19.673072 -19.673072 0.0018827042 -0.0013913477 -0.0046875758 0.011727036 -19.673072 0 757694 -19.673072 -19.673072 -9.3262477e-05 0.00054753334 -0.0012710952 0.00044377447 -19.673072 0 Loop time of 16.4964 on 1 procs for 801 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6714390088 -19.6730718662 -19.6730718662 Force two-norm initial, final = 0.22898 6.14231e-06 Force max component initial, final = 0.225054 5.3389e-06 Final line search alpha, max atom move = 1 5.3389e-06 Iterations, force evaluations = 801 1599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.04 | 16.04 | 16.04 | 0.0 | 97.23 Neigh | 0.13183 | 0.13183 | 0.13183 | 0.0 | 0.80 Comm | 0.089131 | 0.089131 | 0.089131 | 0.0 | 0.54 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.01 Other | | 0.2343 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134644 ave 134644 max 134644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134644 Ave neighs/atom = 1160.72 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 : 757694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757694 -19.658336 -19.658336 17.777715 -1.1428173 0.84966562 53.626296 -19.658336 0 757700 -19.659428 -19.659428 -7.3054693 -15.721725 -16.450569 10.255885 -19.659428 0 757800 -19.659924 -19.659924 -0.26742197 1.1065112 1.9872792 -3.8960563 -19.659924 0 757900 -19.659936 -19.659936 0.088207888 -0.095977733 0.15086987 0.20973152 -19.659936 0 758000 -19.659937 -19.659937 -0.064039431 -0.21033402 -0.081720877 0.099936605 -19.659937 0 758100 -19.659937 -19.659937 0.016898927 0.036786216 0.020875103 -0.0069645365 -19.659937 0 758200 -19.659937 -19.659937 0.0010772188 0.0068393588 0.0054141967 -0.0090218992 -19.659937 0 758300 -19.659937 -19.659937 -0.003491015 -0.0030283079 0.0045422658 -0.011987003 -19.659937 0 758400 -19.659937 -19.659937 0.00073232684 0.00054464769 0.00056957633 0.0010827565 -19.659937 0 758500 -19.659937 -19.659937 0.00022212618 0.00055725018 0.00036386715 -0.0002547388 -19.659937 0 758600 -19.659937 -19.659937 0.00022658962 0.00013395219 9.5325266e-05 0.00045049139 -19.659937 0 758700 -19.659937 -19.659937 2.3823471e-05 5.5585946e-05 4.5834479e-05 -2.995001e-05 -19.659937 0 758800 -19.659937 -19.659937 -5.1615005e-06 -9.127557e-06 -8.189634e-06 1.8326896e-06 -19.659937 0 758900 -19.659937 -19.659937 -1.6963006e-07 -2.1195158e-07 -3.0845001e-07 1.1511421e-08 -19.659937 0 759000 -19.659937 -19.659937 -1.2749605e-09 -1.1788979e-09 -1.5403763e-09 -1.1056073e-09 -19.659937 0 759004 -19.659937 -19.659937 -3.4566346e-10 -6.4240056e-10 -5.5001186e-10 1.5542203e-10 -19.659937 0 Loop time of 26.9663 on 1 procs for 1310 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6583362165 -19.6599369955 -19.6599369955 Force two-norm initial, final = 0.229146 6.49071e-12 Force max component initial, final = 0.225254 2.7001e-12 Final line search alpha, max atom move = 1 2.7001e-12 Iterations, force evaluations = 1310 2617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.246 | 26.246 | 26.246 | 0.0 | 97.33 Neigh | 0.18926 | 0.18926 | 0.18926 | 0.0 | 0.70 Comm | 0.14468 | 0.14468 | 0.14468 | 0.0 | 0.54 Output | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.00 Modify | 0.001812 | 0.001812 | 0.001812 | 0.0 | 0.01 Other | | 0.3837 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134552 ave 134552 max 134552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134552 Ave neighs/atom = 1159.93 Neighbor list builds = 80 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759004 -19.646476 -19.646476 16.457047 -2.0834613 1.093879 50.360724 -19.646476 0 759100 -19.647857 -19.647857 0.95423126 1.025318 3.1166063 -1.2792306 -19.647857 0 759200 -19.647874 -19.647874 -0.050144898 -0.092037899 -0.007065955 -0.05133084 -19.647874 0 759300 -19.647874 -19.647874 -0.014221158 -0.0096089406 0.014264812 -0.047319346 -19.647874 0 759400 -19.647874 -19.647874 0.0079989924 0.013812653 0.0084482001 0.0017361238 -19.647874 0 759500 -19.647874 -19.647874 0.0020428787 -0.010985784 0.006792477 0.010321943 -19.647874 0 759600 -19.647874 -19.647874 0.00013002374 0.00038177024 -0.00023564374 0.00024394473 -19.647874 0 759700 -19.647874 -19.647874 1.6159054e-05 7.2907875e-05 8.5968092e-05 -0.00011039881 -19.647874 0 759710 -19.647874 -19.647874 -2.6852805e-07 -4.6082743e-07 -2.5097902e-07 -9.3777703e-08 -19.647874 0 Loop time of 14.4424 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6464758941 -19.6478739049 -19.6478739049 Force two-norm initial, final = 0.21536 5.60507e-08 Force max component initial, final = 0.21165 1.23484e-08 Final line search alpha, max atom move = 0.5 6.17419e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.06 | 14.06 | 14.06 | 0.0 | 97.35 Neigh | 0.10097 | 0.10097 | 0.10097 | 0.0 | 0.70 Comm | 0.07713 | 0.07713 | 0.07713 | 0.0 | 0.53 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.01 Other | | 0.203 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134477 ave 134477 max 134477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134477 Ave neighs/atom = 1159.28 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 : 759710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759710 -19.644268 -19.644268 4.4754209 0.97321084 -1.3565532 13.809605 -19.644268 0 759800 -19.644382 -19.644382 0.049191269 0.034335968 0.063373391 0.049864447 -19.644382 0 759900 -19.644382 -19.644382 0.052979009 0.012964592 0.09567836 0.050294076 -19.644382 0 760000 -19.644382 -19.644382 -0.0036794153 -0.016768673 0.010001045 -0.0042706183 -19.644382 0 760100 -19.644382 -19.644382 -7.1096323e-07 0.00016381572 4.6440355e-06 -0.00017059264 -19.644382 0 760200 -19.644382 -19.644382 -7.5549491e-07 6.6391645e-06 -4.4772663e-06 -4.4283829e-06 -19.644382 0 760300 -19.644382 -19.644382 3.1247962e-06 5.8468425e-06 6.3869968e-06 -2.8594508e-06 -19.644382 0 760400 -19.644382 -19.644382 1.1313182e-06 1.9071766e-06 6.1600699e-07 8.7077097e-07 -19.644382 0 760416 -19.644382 -19.644382 5.3957363e-10 1.0172187e-08 -8.7443617e-09 1.9089587e-10 -19.644382 0 Loop time of 14.181 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6442682468 -19.6443823665 -19.6443823665 Force two-norm initial, final = 0.0594116 1.14935e-10 Force max component initial, final = 0.0580671 4.27785e-11 Final line search alpha, max atom move = 0.5 2.13893e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.874 | 13.874 | 13.874 | 0.0 | 97.83 Neigh | 0.032094 | 0.032094 | 0.032094 | 0.0 | 0.23 Comm | 0.072587 | 0.072587 | 0.072587 | 0.0 | 0.51 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.01 Other | | 0.2014 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134459 ave 134459 max 134459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134459 Ave neighs/atom = 1159.13 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 : 760416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760416 -19.632611 -19.632611 14.625597 -2.4355907 0.82495234 45.487431 -19.632611 0 760500 -19.63373 -19.63373 -0.071241669 0.96593535 -0.16333419 -1.0163262 -19.63373 0 760600 -19.633747 -19.633747 -0.013149077 -0.022676231 -0.020036916 0.0032659159 -19.633747 0 760700 -19.633747 -19.633747 -0.00016871101 0.018509318 0.01980486 -0.038820311 -19.633747 0 760800 -19.633748 -19.633748 0.0021822979 0.0013495853 -0.0017797351 0.0069770435 -19.633748 0 760900 -19.633748 -19.633748 0.022815505 0.0082786514 0.019458799 0.040709065 -19.633748 0 760974 -19.633748 -19.633748 0.0011389923 0.0010664979 0.0016530615 0.00069741739 -19.633748 0 Loop time of 11.6133 on 1 procs for 558 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6326111034 -19.6337475934 -19.6337475934 Force two-norm initial, final = 0.19465 8.88977e-06 Force max component initial, final = 0.191296 6.95485e-06 Final line search alpha, max atom move = 1 6.95485e-06 Iterations, force evaluations = 558 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.271 | 11.271 | 11.271 | 0.0 | 97.05 Neigh | 0.11402 | 0.11402 | 0.11402 | 0.0 | 0.98 Comm | 0.063276 | 0.063276 | 0.063276 | 0.0 | 0.54 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.01 Other | | 0.1639 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134394 ave 134394 max 134394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134394 Ave neighs/atom = 1158.57 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760974 -19.623888 -19.623888 12.384923 -2.5924679 0.78694977 38.960288 -19.623888 0 761000 -19.624656 -19.624656 3.2788253 -5.8659851 4.5226384 11.179823 -19.624656 0 761100 -19.624729 -19.624729 0.018078501 0.031576007 0.027267419 -0.0046079223 -19.624729 0 761200 -19.62473 -19.62473 0.1342223 0.0959514 0.043914121 0.26280138 -19.62473 0 761300 -19.62473 -19.62473 0.0017684216 0.0025735401 -0.00013753135 0.002869256 -19.62473 0 761400 -19.62473 -19.62473 0.0012555487 0.010334727 0.012103968 -0.018672049 -19.62473 0 761500 -19.62473 -19.62473 -0.0012174703 0.0051334414 0.006191043 -0.014976895 -19.62473 0 761600 -19.62473 -19.62473 -0.00017622836 0.00026416794 7.4749373e-05 -0.00086760238 -19.62473 0 761700 -19.62473 -19.62473 -1.532275e-05 1.9273543e-05 3.47641e-06 -6.8718202e-05 -19.62473 0 761800 -19.62473 -19.62473 3.162379e-06 9.8648521e-06 1.8294893e-05 -1.8672608e-05 -19.62473 0 761900 -19.62473 -19.62473 -4.0914426e-07 1.0188934e-06 1.3779956e-06 -3.6243217e-06 -19.62473 0 762000 -19.62473 -19.62473 -4.3766867e-11 1.1298956e-08 6.8736927e-09 -1.8303949e-08 -19.62473 0 762031 -19.62473 -19.62473 1.7715927e-10 -1.1379265e-08 1.2113611e-08 -2.0286828e-10 -19.62473 0 Loop time of 21.6573 on 1 procs for 1057 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 = -19.6238879896 -19.6247302017 -19.6247302017 Force two-norm initial, final = 0.166882 1.04375e-10 Force max component initial, final = 0.163925 5.09867e-11 Final line search alpha, max atom move = 0.5 2.54934e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.136 | 21.136 | 21.136 | 0.0 | 97.59 Neigh | 0.099592 | 0.099592 | 0.099592 | 0.0 | 0.46 Comm | 0.11327 | 0.11327 | 0.11327 | 0.0 | 0.52 Output | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.00 Modify | 0.0014248 | 0.0014248 | 0.0014248 | 0.0 | 0.01 Other | | 0.3063 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134310 ave 134310 max 134310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134310 Ave neighs/atom = 1157.84 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762031 -19.616739 -19.616739 10.137635 -2.4872165 0.69043754 32.209683 -19.616739 0 762100 -19.617309 -19.617309 0.052969588 0.37439181 -0.30838905 0.092905999 -19.617309 0 762200 -19.617323 -19.617323 0.04505325 0.094716113 0.0365513 0.0038923368 -19.617323 0 762300 -19.617323 -19.617323 0.028561054 0.024025444 0.056309109 0.0053486096 -19.617323 0 762400 -19.617323 -19.617323 0.065336726 0.038990344 0.11894977 0.038070059 -19.617323 0 762500 -19.617323 -19.617323 0.015507609 0.027513759 -0.018803571 0.037812639 -19.617323 0 762600 -19.617323 -19.617323 0.016413092 0.0048364206 0.029790978 0.014611879 -19.617323 0 762700 -19.617323 -19.617323 0.0015523071 0.0031246435 0.00023123009 0.0013010476 -19.617323 0 762781 -19.617323 -19.617323 -0.0014310766 -0.0012841278 -0.0018450023 -0.0011640998 -19.617323 0 Loop time of 15.2891 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6167392394 -19.617323129 -19.617323129 Force two-norm initial, final = 0.138098 1.179e-05 Force max component initial, final = 0.135578 7.76851e-06 Final line search alpha, max atom move = 1 7.76851e-06 Iterations, force evaluations = 750 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.927 | 14.927 | 14.927 | 0.0 | 97.63 Neigh | 0.063902 | 0.063902 | 0.063902 | 0.0 | 0.42 Comm | 0.079595 | 0.079595 | 0.079595 | 0.0 | 0.52 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.00099683 | 0.00099683 | 0.00099683 | 0.0 | 0.01 Other | | 0.217 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134326 ave 134326 max 134326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134326 Ave neighs/atom = 1157.98 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762781 -19.611106 -19.611106 7.9917748 -2.131989 0.57063852 25.536675 -19.611106 0 762800 -19.61142 -19.61142 -1.0525938 -0.58623817 -2.002275 -0.56926819 -19.61142 0 762900 -19.611476 -19.611476 0.11226528 0.050829328 0.19349595 0.09247056 -19.611476 0 763000 -19.611479 -19.611479 0.014380506 -0.062085219 0.034942352 0.070284385 -19.611479 0 763100 -19.611479 -19.611479 0.033577967 0.049728034 0.022961621 0.028044246 -19.611479 0 763200 -19.611479 -19.611479 0.001488888 0.028505761 -0.0013076266 -0.02273147 -19.611479 0 763300 -19.611479 -19.611479 -0.0014530887 -0.0081316633 0.0079026585 -0.0041302614 -19.611479 0 763400 -19.611479 -19.611479 -0.00067071755 -0.00090475094 -0.00080895214 -0.00029844957 -19.611479 0 763500 -19.611479 -19.611479 -2.5223285e-07 1.6758495e-06 1.3546176e-06 -3.7871656e-06 -19.611479 0 763510 -19.611479 -19.611479 2.7683469e-07 -1.5530173e-05 1.5778938e-05 5.8174002e-07 -19.611479 0 Loop time of 14.8286 on 1 procs for 729 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 = -19.6111056856 -19.6114789079 -19.6114789079 Force two-norm initial, final = 0.109561 1.47586e-07 Force max component initial, final = 0.107528 6.64579e-08 Final line search alpha, max atom move = 0.5 3.32289e-08 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.479 | 14.479 | 14.479 | 0.0 | 97.64 Neigh | 0.059869 | 0.059869 | 0.059869 | 0.0 | 0.40 Comm | 0.077645 | 0.077645 | 0.077645 | 0.0 | 0.52 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.01 Other | | 0.2107 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134313 ave 134313 max 134313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134313 Ave neighs/atom = 1157.87 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763510 -19.606926 -19.606926 5.8868549 -1.6887448 0.41263059 18.936679 -19.606926 0 763600 -19.607136 -19.607136 0.54144275 0.9104589 0.7573095 -0.043440142 -19.607136 0 763700 -19.607138 -19.607138 0.061924513 0.018676189 0.07445043 0.092646921 -19.607138 0 763800 -19.607138 -19.607138 0.014674857 -0.094286528 0.070565033 0.067746068 -19.607138 0 763900 -19.607138 -19.607138 0.013649541 0.00091365691 0.0030067187 0.037028248 -19.607138 0 764000 -19.607138 -19.607138 -0.00035484204 0.013430873 -0.0065559263 -0.0079394731 -19.607138 0 764100 -19.607138 -19.607138 -0.00075073035 -0.0043325507 0.0040615862 -0.0019812265 -19.607138 0 764200 -19.607138 -19.607138 0.0014624524 0.0016573494 -0.00055650889 0.0032865168 -19.607138 0 764300 -19.607138 -19.607138 -2.5284135e-05 -4.8101e-05 -2.9079477e-05 1.3280714e-06 -19.607138 0 764400 -19.607138 -19.607138 -2.4126519e-07 -7.00267e-07 -5.7735522e-07 5.5382666e-07 -19.607138 0 764500 -19.607138 -19.607138 -4.3713358e-08 -2.1747076e-07 -7.4766477e-08 1.6109717e-07 -19.607138 0 764528 -19.607138 -19.607138 -1.1925559e-08 -9.8338495e-09 2.3242859e-09 -2.8267115e-08 -19.607138 0 Loop time of 20.9619 on 1 procs for 1018 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6069262278 -19.6071378841 -19.6071378841 Force two-norm initial, final = 0.0813103 1.7643e-10 Force max component initial, final = 0.0797601 1.1906e-10 Final line search alpha, max atom move = 1 1.1906e-10 Iterations, force evaluations = 1018 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.5 | 20.5 | 20.5 | 0.0 | 97.79 Neigh | 0.052602 | 0.052602 | 0.052602 | 0.0 | 0.25 Comm | 0.10765 | 0.10765 | 0.10765 | 0.0 | 0.51 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0014708 | 0.0014708 | 0.0014708 | 0.0 | 0.01 Other | | 0.3002 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134274 ave 134274 max 134274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134274 Ave neighs/atom = 1157.53 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 : 764528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764528 -19.604147 -19.604147 3.899524 -1.1565663 0.26878376 12.586354 -19.604147 0 764600 -19.604244 -19.604244 -0.088974429 -0.057674147 -0.13785147 -0.07139767 -19.604244 0 764700 -19.604245 -19.604245 -0.048226275 -0.0408157 -0.22606575 0.12220262 -19.604245 0 764800 -19.604246 -19.604246 -0.021249677 -0.002595881 -0.0096510262 -0.051502123 -19.604246 0 764900 -19.604246 -19.604246 0.00019508333 -0.01104085 0.041888473 -0.030262373 -19.604246 0 765000 -19.604246 -19.604246 -0.0041121076 0.0028148522 -0.011185576 -0.0039655985 -19.604246 0 765100 -19.604246 -19.604246 -0.00024594338 -0.0001711579 -0.00071317557 0.00014650333 -19.604246 0 765200 -19.604246 -19.604246 -7.8549643e-05 -3.6661036e-05 -0.00048142999 0.0002824421 -19.604246 0 765300 -19.604246 -19.604246 -5.9712152e-05 -1.6380736e-05 -6.3764886e-05 -9.8990835e-05 -19.604246 0 765393 -19.604246 -19.604246 -0.00014845843 -0.00013188668 0.0001147554 -0.00042824401 -19.604246 0 Loop time of 17.6807 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.604147275 -19.6042456659 -19.6042456659 Force two-norm initial, final = 0.0540894 1.95473e-06 Force max component initial, final = 0.0530244 1.80413e-06 Final line search alpha, max atom move = 1 1.80413e-06 Iterations, force evaluations = 865 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.306 | 17.306 | 17.306 | 0.0 | 97.88 Neigh | 0.031271 | 0.031271 | 0.031271 | 0.0 | 0.18 Comm | 0.090379 | 0.090379 | 0.090379 | 0.0 | 0.51 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.01 Other | | 0.252 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134297 ave 134297 max 134297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134297 Ave neighs/atom = 1157.73 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 : 765393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765393 -19.602731 -19.602731 1.9822064 -0.61686148 0.13959058 6.4238901 -19.602731 0 765400 -19.602751 -19.602751 0.42000421 0.65567505 0.78654528 -0.1822077 -19.602751 0 765500 -19.602761 -19.602761 -0.035940141 -0.18762833 -0.17572223 0.25553014 -19.602761 0 765600 -19.602761 -19.602761 -0.022138445 -0.069538343 0.020272226 -0.017149217 -19.602761 0 765700 -19.602761 -19.602761 0.060950933 -0.020873299 0.11326194 0.09046416 -19.602761 0 765800 -19.602762 -19.602762 0.001178141 -0.011820954 -0.00062893861 0.015984315 -19.602762 0 765900 -19.602762 -19.602762 -0.00037343883 -0.00017130787 -0.00047015663 -0.00047885198 -19.602762 0 766000 -19.602762 -19.602762 9.7440409e-05 0.00015871373 8.6710815e-05 4.6896683e-05 -19.602762 0 766046 -19.602762 -19.602762 -2.0710598e-06 -1.8709084e-06 3.1205141e-06 -7.4627852e-06 -19.602762 0 Loop time of 13.2722 on 1 procs for 653 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6027307445 -19.6027616125 -19.6027616125 Force two-norm initial, final = 0.0276968 7.33242e-08 Force max component initial, final = 0.0270668 3.14442e-08 Final line search alpha, max atom move = 1 3.14442e-08 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.99 | 12.99 | 12.99 | 0.0 | 97.87 Neigh | 0.023335 | 0.023335 | 0.023335 | 0.0 | 0.18 Comm | 0.067749 | 0.067749 | 0.067749 | 0.0 | 0.51 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.01 Other | | 0.1902 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134273 ave 134273 max 134273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134273 Ave neighs/atom = 1157.53 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 : 766046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766046 -19.602657 -19.602657 0.13322092 -0.015086899 -0.026899743 0.44164939 -19.602657 0 766100 -19.602663 -19.602663 -0.084299263 -0.060903358 -0.050180723 -0.14181371 -19.602663 0 766200 -19.602663 -19.602663 -0.052326408 -0.066611538 -0.17011074 0.079743049 -19.602663 0 766300 -19.602664 -19.602664 0.043927938 -0.050889848 0.034898594 0.14777507 -19.602664 0 766400 -19.602664 -19.602664 -0.020704994 -0.018579639 -0.021167085 -0.022368259 -19.602664 0 766500 -19.602664 -19.602664 -0.014719159 -0.0071920792 0.001447357 -0.038412754 -19.602664 0 766600 -19.602664 -19.602664 0.0028666923 0.0089098606 0.0054912442 -0.0058010279 -19.602664 0 766700 -19.602664 -19.602664 0.0076898005 0.0077951659 0.0068510116 0.0084232241 -19.602664 0 766797 -19.602664 -19.602664 -0.00058882908 0.00046080658 0.00023238418 -0.002459678 -19.602664 0 Loop time of 15.18 on 1 procs for 751 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6026570977 -19.6026637957 -19.6026637957 Force two-norm initial, final = 0.00304441 1.10642e-05 Force max component initial, final = 0.00186102 1.03646e-05 Final line search alpha, max atom move = 1 1.03646e-05 Iterations, force evaluations = 751 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.879 | 14.879 | 14.879 | 0.0 | 98.02 Neigh | 0.0054491 | 0.0054491 | 0.0054491 | 0.0 | 0.04 Comm | 0.077105 | 0.077105 | 0.077105 | 0.0 | 0.51 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.00 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.01 Other | | 0.2173 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134309 ave 134309 max 134309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134309 Ave neighs/atom = 1157.84 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 : 766797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766797 -19.603927 -19.603927 -1.6598737 0.52716255 -0.13287188 -5.3739118 -19.603927 0 766800 -19.603928 -19.603928 0.91312389 -1.1084345 -0.014137225 3.8619434 -19.603928 0 766900 -19.603949 -19.603949 0.047454232 -0.022143644 -0.11244464 0.27695098 -19.603949 0 767000 -19.60395 -19.60395 -0.18371267 -0.18731639 -0.17795373 -0.18586788 -19.60395 0 767100 -19.603951 -19.603951 0.025210751 0.048116221 0.1338091 -0.10629306 -19.603951 0 767200 -19.603951 -19.603951 0.024005786 0.053804847 0.0065128418 0.01169967 -19.603951 0 767300 -19.603951 -19.603951 0.018359724 0.0054762799 0.02576113 0.023841762 -19.603951 0 767400 -19.603951 -19.603951 -0.0023551932 -0.015133724 0.0046313574 0.0034367874 -19.603951 0 767500 -19.603951 -19.603951 -0.0028932269 -0.004011379 -0.0029888 -0.0016795017 -19.603951 0 767600 -19.603951 -19.603951 -0.0042852499 -0.0065340929 -0.0051162976 -0.0012053591 -19.603951 0 767700 -19.603951 -19.603951 0.00082720039 0.00035970869 0.001044694 0.0010771985 -19.603951 0 767800 -19.603951 -19.603951 -7.1794545e-06 -2.5244318e-06 -4.583059e-06 -1.4430873e-05 -19.603951 0 767869 -19.603951 -19.603951 5.5423317e-07 1.3896916e-07 1.1046146e-06 4.1911573e-07 -19.603951 0 Loop time of 21.9071 on 1 procs for 1072 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6039265856 -19.6039508061 -19.6039508061 Force two-norm initial, final = 0.0232009 1.58407e-08 Force max component initial, final = 0.0226446 4.65436e-09 Final line search alpha, max atom move = 0.5 2.32718e-09 Iterations, force evaluations = 1072 2141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.463 | 21.463 | 21.463 | 0.0 | 97.97 Neigh | 0.018042 | 0.018042 | 0.018042 | 0.0 | 0.08 Comm | 0.11078 | 0.11078 | 0.11078 | 0.0 | 0.51 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.00 Modify | 0.0014644 | 0.0014644 | 0.0014644 | 0.0 | 0.01 Other | | 0.313 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134284 ave 134284 max 134284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134284 Ave neighs/atom = 1157.62 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 : 767869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767869 -19.606558 -19.606558 -3.4167555 1.0450115 -0.25914232 -11.036136 -19.606558 0 767900 -19.606631 -19.606631 -0.20714806 -0.27343791 0.38645387 -0.73446014 -19.606631 0 768000 -19.60664 -19.60664 -0.0015094223 -0.010013251 -0.0015011403 0.0069861241 -19.60664 0 768100 -19.60664 -19.60664 -0.011648686 -0.0016131305 0.0040805449 -0.037413472 -19.60664 0 768200 -19.60664 -19.60664 -0.00088869155 -0.0089333435 -0.021386329 0.027653598 -19.60664 0 768300 -19.60664 -19.60664 -0.0092004664 -0.018627596 -0.011388892 0.002415089 -19.60664 0 768397 -19.60664 -19.60664 0.00027888115 -0.00021526678 -0.00038054267 0.0014324529 -19.60664 0 Loop time of 10.8738 on 1 procs for 528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.606557921 -19.6066404553 -19.6066404553 Force two-norm initial, final = 0.0474466 7.22988e-06 Force max component initial, final = 0.0465011 6.03567e-06 Final line search alpha, max atom move = 1 6.03567e-06 Iterations, force evaluations = 528 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.613 | 10.613 | 10.613 | 0.0 | 97.60 Neigh | 0.047425 | 0.047425 | 0.047425 | 0.0 | 0.44 Comm | 0.056915 | 0.056915 | 0.056915 | 0.0 | 0.52 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.01 Other | | 0.1552 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134304 ave 134304 max 134304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134304 Ave neighs/atom = 1157.79 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 : 768397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768397 -19.610589 -19.610589 -5.1760201 1.4767268 -0.38488803 -16.619899 -19.610589 0 768400 -19.610601 -19.610601 1.2417713 -3.1736714 -1.097834 7.9968193 -19.610601 0 768500 -19.610767 -19.610767 0.064738486 -0.15830433 0.25223032 0.10028946 -19.610767 0 768600 -19.61077 -19.61077 0.052019218 0.074701957 -0.19800402 0.27935972 -19.61077 0 768700 -19.610771 -19.610771 -0.09230671 -0.16494975 0.029560832 -0.14153121 -19.610771 0 768800 -19.610771 -19.610771 -0.013882735 -0.0098285162 -0.010138518 -0.021681169 -19.610771 0 768900 -19.610771 -19.610771 0.0026209677 0.0049051574 -0.0057900056 0.0087477512 -19.610771 0 769000 -19.610771 -19.610771 -0.00012673156 0.00033541495 0.010708717 -0.011424327 -19.610771 0 769100 -19.610771 -19.610771 0.00026705163 0.00031483989 7.8984761e-05 0.00040733023 -19.610771 0 769200 -19.610771 -19.610771 -6.2679439e-05 0.00010346008 -0.0001066142 -0.0001848842 -19.610771 0 769300 -19.610771 -19.610771 -1.0207638e-06 -3.3490048e-07 -2.2018818e-06 -5.2550908e-07 -19.610771 0 769334 -19.610771 -19.610771 4.0659637e-07 1.4770331e-07 4.1948234e-07 6.5260346e-07 -19.610771 0 Loop time of 19.2268 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6105894058 -19.6107712359 -19.6107712359 Force two-norm initial, final = 0.0713618 3.86049e-09 Force max component initial, final = 0.0700189 2.74938e-09 Final line search alpha, max atom move = 1 2.74938e-09 Iterations, force evaluations = 937 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.794 | 18.794 | 18.794 | 0.0 | 97.75 Neigh | 0.057434 | 0.057434 | 0.057434 | 0.0 | 0.30 Comm | 0.099267 | 0.099267 | 0.099267 | 0.0 | 0.52 Output | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.00 Modify | 0.0012584 | 0.0012584 | 0.0012584 | 0.0 | 0.01 Other | | 0.2744 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134257 ave 134257 max 134257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134257 Ave neighs/atom = 1157.39 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 : 769334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769334 -19.616074 -19.616074 -6.9165757 1.8107456 -0.50874456 -22.051728 -19.616074 0 769400 -19.616389 -19.616389 -0.16855571 -0.32271308 -0.0046307892 -0.17832326 -19.616389 0 769500 -19.616396 -19.616396 -0.016862827 -0.0084261138 -0.0080650866 -0.034097281 -19.616396 0 769600 -19.616396 -19.616396 0.0043936395 0.016552164 0.0064619042 -0.0098331497 -19.616396 0 769700 -19.616396 -19.616396 -0.00041657831 -0.0039605557 -0.001751307 0.0044621278 -19.616396 0 769710 -19.616396 -19.616396 -0.0011318984 -0.0013102688 -0.0006855558 -0.0013998706 -19.616396 0 Loop time of 7.72495 on 1 procs for 376 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.616074393 -19.6163963417 -19.6163963417 Force two-norm initial, final = 0.0946074 8.73246e-06 Force max component initial, final = 0.0928837 5.89635e-06 Final line search alpha, max atom move = 1 5.89635e-06 Iterations, force evaluations = 376 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4997 | 7.4997 | 7.4997 | 0.0 | 97.08 Neigh | 0.072428 | 0.072428 | 0.072428 | 0.0 | 0.94 Comm | 0.04222 | 0.04222 | 0.04222 | 0.0 | 0.55 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.01 Other | | 0.1099 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134373 ave 134373 max 134373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134373 Ave neighs/atom = 1158.39 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 : 769710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769710 -19.623073 -19.623073 -8.6100553 2.0916555 -0.59366696 -27.328154 -19.623073 0 769800 -19.623571 -19.623571 0.13205266 0.069579033 0.20234169 0.12423725 -19.623571 0 769900 -19.623575 -19.623575 -0.018444353 -0.026988948 -0.039097474 0.010753363 -19.623575 0 770000 -19.623575 -19.623575 -0.02456765 0.0047224544 -0.037624954 -0.04080045 -19.623575 0 770100 -19.623575 -19.623575 0.0091695436 0.028576783 -0.00059650361 -0.00047164805 -19.623575 0 770200 -19.623575 -19.623575 -0.006177984 -0.019922809 -0.0012677952 0.0026566518 -19.623575 0 770300 -19.623575 -19.623575 0.0097167515 0.017566127 0.016853651 -0.0052695234 -19.623575 0 770400 -19.623575 -19.623575 -0.012545301 -0.0072813985 -0.022620686 -0.0077338194 -19.623575 0 770500 -19.623575 -19.623575 0.00051944482 0.0015164988 -0.001622452 0.0016642876 -19.623575 0 770600 -19.623575 -19.623575 0.00011942772 0.00033074749 0.00025728959 -0.00022975394 -19.623575 0 770700 -19.623575 -19.623575 0.00011184616 6.9738261e-05 0.00047323024 -0.00020743002 -19.623575 0 770800 -19.623575 -19.623575 1.4949156e-05 -3.3110932e-05 3.9422558e-05 3.8535843e-05 -19.623575 0 770900 -19.623575 -19.623575 -6.4866036e-06 -1.9341484e-05 8.7572338e-06 -8.8755602e-06 -19.623575 0 771000 -19.623575 -19.623575 -3.0985301e-07 -1.6075244e-06 6.2746984e-07 5.0495527e-08 -19.623575 0 771100 -19.623575 -19.623575 3.187743e-08 3.0376368e-08 4.3970912e-08 2.1285009e-08 -19.623575 0 771155 -19.623575 -19.623575 3.655244e-10 9.6155439e-10 1.5245721e-09 -1.3895533e-09 -19.623575 0 Loop time of 29.3552 on 1 procs for 1445 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 = -19.6230731827 -19.6235754722 -19.6235754722 Force two-norm initial, final = 0.117173 6.49326e-11 Force max component initial, final = 0.115077 1.52894e-11 Final line search alpha, max atom move = 0.5 7.6447e-12 Iterations, force evaluations = 1445 2885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.686 | 28.686 | 28.686 | 0.0 | 97.72 Neigh | 0.098744 | 0.098744 | 0.098744 | 0.0 | 0.34 Comm | 0.15152 | 0.15152 | 0.15152 | 0.0 | 0.52 Output | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.00 Modify | 0.0018969 | 0.0018969 | 0.0018969 | 0.0 | 0.01 Other | | 0.4164 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134423 ave 134423 max 134423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134423 Ave neighs/atom = 1158.82 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771155 -19.631639 -19.631639 -10.341459 2.1292497 -0.67285092 -32.480775 -19.631639 0 771200 -19.632306 -19.632306 0.60481676 1.5472556 0.95701787 -0.68982324 -19.632306 0 771300 -19.632359 -19.632359 0.5122888 0.39187898 0.78345981 0.3615276 -19.632359 0 771400 -19.63236 -19.63236 0.00098688586 -0.0023259495 -0.0079448446 0.013231452 -19.63236 0 771500 -19.63236 -19.63236 0.0062296183 0.014919962 0.0064787065 -0.002709814 -19.63236 0 771600 -19.63236 -19.63236 0.0018292676 -0.0019479919 0.0027767986 0.0046589962 -19.63236 0 771700 -19.63236 -19.63236 3.4906279e-05 7.42357e-05 -0.00010939373 0.00013987687 -19.63236 0 771800 -19.63236 -19.63236 5.1786327e-06 -6.1844631e-05 1.8905274e-05 5.8475255e-05 -19.63236 0 771835 -19.63236 -19.63236 1.3103381e-05 1.3545851e-05 9.1857572e-06 1.6578535e-05 -19.63236 0 Loop time of 14.2071 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6316393577 -19.6323597241 -19.6323597241 Force two-norm initial, final = 0.13913 1.00002e-07 Force max component initial, final = 0.136727 6.97872e-08 Final line search alpha, max atom move = 1 6.97872e-08 Iterations, force evaluations = 680 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.759 | 13.759 | 13.759 | 0.0 | 96.85 Neigh | 0.16735 | 0.16735 | 0.16735 | 0.0 | 1.18 Comm | 0.0787 | 0.0787 | 0.0787 | 0.0 | 0.55 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.01 Other | | 0.2008 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134451 ave 134451 max 134451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134451 Ave neighs/atom = 1159.06 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771835 -19.641799 -19.641799 -12.005149 1.9575232 -0.70984811 -37.263121 -19.641799 0 771900 -19.642723 -19.642723 -0.4460417 0.32714696 -1.0995093 -0.56576277 -19.642723 0 772000 -19.642764 -19.642764 -0.025241835 -0.020020718 -0.0094861171 -0.04621867 -19.642764 0 772100 -19.642765 -19.642765 0.1054947 0.1034442 0.14697034 0.066069552 -19.642765 0 772200 -19.642765 -19.642765 -0.03801339 -0.030920729 -0.087049215 0.0039297733 -19.642765 0 772300 -19.642765 -19.642765 -0.0027135641 0.0011009431 -0.0023378881 -0.0069037474 -19.642765 0 772400 -19.642765 -19.642765 -0.00021364228 6.8843074e-05 -0.00039826293 -0.000311507 -19.642765 0 772500 -19.642765 -19.642765 -6.777906e-06 -1.1470373e-05 -9.5271711e-06 6.638261e-07 -19.642765 0 772541 -19.642765 -19.642765 -2.4916641e-09 -2.3511655e-06 2.1619745e-06 1.8171601e-07 -19.642765 0 Loop time of 14.6036 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6417988307 -19.6427647986 -19.6427647986 Force two-norm initial, final = 0.159463 2.35436e-08 Force max component initial, final = 0.156794 9.8878e-09 Final line search alpha, max atom move = 0.5 4.9439e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.173 | 14.173 | 14.173 | 0.0 | 97.05 Neigh | 0.1432 | 0.1432 | 0.1432 | 0.0 | 0.98 Comm | 0.080159 | 0.080159 | 0.080159 | 0.0 | 0.55 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.01 Other | | 0.2062 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134440 ave 134440 max 134440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134440 Ave neighs/atom = 1158.97 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772541 -19.653501 -19.653501 -13.478245 1.5368644 -0.61943621 -41.352163 -19.653501 0 772600 -19.654667 -19.654667 3.8396837 -0.94231463 1.4809655 10.9804 -19.654667 0 772700 -19.654716 -19.654716 0.004840311 0.0055632775 0.0031175387 0.0058401167 -19.654716 0 772800 -19.654717 -19.654717 0.059688623 0.035035398 0.12096298 0.02306749 -19.654717 0 772900 -19.654717 -19.654717 0.00090884425 9.6165498e-05 0.002838992 -0.00020862473 -19.654717 0 773000 -19.654717 -19.654717 0.0011686883 0.0010719739 0.0013615916 0.0010724993 -19.654717 0 773100 -19.654717 -19.654717 0.00015421189 -0.00025108878 -0.0002258097 0.00093953416 -19.654717 0 773200 -19.654717 -19.654717 -0.00016589699 -0.00031090599 -0.00037645425 0.00018966926 -19.654717 0 773214 -19.654717 -19.654717 0.00013436398 -4.0126301e-06 6.2841241e-05 0.00034426333 -19.654717 0 Loop time of 13.7709 on 1 procs for 673 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6535011977 -19.6547172962 -19.6547172962 Force two-norm initial, final = 0.176812 1.49473e-06 Force max component initial, final = 0.173918 1.44793e-06 Final line search alpha, max atom move = 1 1.44793e-06 Iterations, force evaluations = 673 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.337 | 13.337 | 13.337 | 0.0 | 96.85 Neigh | 0.1615 | 0.1615 | 0.1615 | 0.0 | 1.17 Comm | 0.076895 | 0.076895 | 0.076895 | 0.0 | 0.56 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.01 Other | | 0.1948 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134545 ave 134545 max 134545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134545 Ave neighs/atom = 1159.87 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773214 -19.666542 -19.666542 -14.665497 0.81169397 -0.42458958 -44.383595 -19.666542 0 773300 -19.667958 -19.667958 1.1086608 2.0780412 0.93199916 0.31594214 -19.667958 0 773400 -19.667971 -19.667971 0.35505513 0.87827712 0.10401708 0.082871182 -19.667971 0 773500 -19.667972 -19.667972 -0.039690373 0.011470034 -0.064361774 -0.066179378 -19.667972 0 773586 -19.667972 -19.667972 4.658302e-06 2.7921153e-05 -1.2934399e-05 -1.0118478e-06 -19.667972 0 Loop time of 7.80795 on 1 procs for 372 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 = -19.6665420336 -19.6679717154 -19.6679717154 Force two-norm initial, final = 0.18964 8.00724e-07 Force max component initial, final = 0.186571 2.61194e-07 Final line search alpha, max atom move = 0.5 1.30597e-07 Iterations, force evaluations = 372 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5347 | 7.5347 | 7.5347 | 0.0 | 96.50 Neigh | 0.11821 | 0.11821 | 0.11821 | 0.0 | 1.51 Comm | 0.04483 | 0.04483 | 0.04483 | 0.0 | 0.57 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.01 Other | | 0.1096 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134665 ave 134665 max 134665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134665 Ave neighs/atom = 1160.91 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 773586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773586 -19.680453 -19.680453 -15.289866 -0.29769138 0.015075611 -45.586982 -19.680453 0 773600 -19.68169 -19.68169 -2.2231224 -3.5002218 2.9374444 -6.1065898 -19.68169 0 773700 -19.681973 -19.681973 -0.71948465 -0.20802904 -0.92280892 -1.027616 -19.681973 0 773800 -19.681989 -19.681989 0.0056805301 0.064499455 0.0040829151 -0.05154078 -19.681989 0 773900 -19.681989 -19.681989 0.077534404 0.094821191 0.0015917787 0.13619024 -19.681989 0 774000 -19.68199 -19.68199 -0.003364752 -0.0029749182 -0.0025973292 -0.0045220084 -19.68199 0 774100 -19.68199 -19.68199 -0.002590819 -0.0023453587 -0.0025531535 -0.0028739449 -19.68199 0 774196 -19.68199 -19.68199 -0.001203636 -0.0011578065 -0.0010299237 -0.0014231779 -19.68199 0 Loop time of 12.6557 on 1 procs for 610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6804530461 -19.6819895265 -19.6819895265 Force two-norm initial, final = 0.194725 8.85348e-06 Force max component initial, final = 0.191524 5.97957e-06 Final line search alpha, max atom move = 1 5.97957e-06 Iterations, force evaluations = 610 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.242 | 12.242 | 12.242 | 0.0 | 96.73 Neigh | 0.16381 | 0.16381 | 0.16381 | 0.0 | 1.29 Comm | 0.070974 | 0.070974 | 0.070974 | 0.0 | 0.56 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.00081468 | 0.00081468 | 0.00081468 | 0.0 | 0.01 Other | | 0.178 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134669 ave 134669 max 134669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134669 Ave neighs/atom = 1160.94 Neighbor list builds = 69 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774196 -19.694355 -19.694355 -14.955957 -1.8049602 0.81981504 -43.882725 -19.694355 0 774200 -19.694855 -19.694855 -5.210327 25.665886 19.254682 -60.551548 -19.694855 0 774300 -19.695798 -19.695798 0.14308411 -0.29963069 0.21795137 0.51093165 -19.695798 0 774400 -19.695802 -19.695802 0.0049057681 0.036849076 -0.010226429 -0.011905343 -19.695802 0 774500 -19.695802 -19.695802 -0.00027701567 0.0042874939 0.028369355 -0.033487896 -19.695802 0 774600 -19.695802 -19.695802 -0.0038058716 0.0052355319 -0.0088443499 -0.0078087968 -19.695802 0 774700 -19.695802 -19.695802 -0.017721999 -0.025774079 0.0094518337 -0.036843753 -19.695802 0 774800 -19.695802 -19.695802 -0.0026196975 -0.0034436113 0.001831825 -0.0062473061 -19.695802 0 774900 -19.695802 -19.695802 -8.4486656e-06 -0.00046720147 0.00038554646 5.6309017e-05 -19.695802 0 775000 -19.695802 -19.695802 -0.00017528084 -0.0002059038 -0.00023246174 -8.7476976e-05 -19.695802 0 775088 -19.695802 -19.695802 -6.1206879e-06 3.7489196e-05 3.8974619e-05 -9.4825879e-05 -19.695802 0 Loop time of 18.5247 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6943546314 -19.6958022137 -19.6958022137 Force two-norm initial, final = 0.187623 4.9417e-07 Force max component initial, final = 0.184262 3.98203e-07 Final line search alpha, max atom move = 1 3.98203e-07 Iterations, force evaluations = 892 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.001 | 18.001 | 18.001 | 0.0 | 97.17 Neigh | 0.16156 | 0.16156 | 0.16156 | 0.0 | 0.87 Comm | 0.099503 | 0.099503 | 0.099503 | 0.0 | 0.54 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.00 Modify | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.01 Other | | 0.2615 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134767 ave 134767 max 134767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134767 Ave neighs/atom = 1161.78 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 : 775088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775088 -19.706848 -19.706848 -13.244328 -3.6466709 2.0696368 -38.15595 -19.706848 0 775100 -19.707746 -19.707746 -3.1143793 -4.663563 -2.2644509 -2.4151241 -19.707746 0 775200 -19.707953 -19.707953 0.35405419 1.6164544 1.4773778 -2.0316696 -19.707953 0 775300 -19.70796 -19.70796 0.034278338 -0.021970113 0.0098296672 0.11497546 -19.70796 0 775400 -19.707961 -19.707961 0.024050172 -0.012789969 0.016378895 0.068561589 -19.707961 0 775500 -19.707961 -19.707961 -0.0017415477 -0.0027102105 -0.00070796151 -0.001806471 -19.707961 0 775600 -19.707961 -19.707961 -0.00017359223 -0.00034483185 1.7432753e-05 -0.0001933776 -19.707961 0 775700 -19.707961 -19.707961 -1.428036e-07 -2.2305311e-07 1.6719897e-07 -3.7255665e-07 -19.707961 0 775800 -19.707961 -19.707961 -3.149104e-09 -4.6701198e-09 -4.8272837e-09 5.0091591e-11 -19.707961 0 775900 -19.707961 -19.707961 7.0495596e-10 6.590933e-10 3.2876392e-09 -1.8318646e-09 -19.707961 0 776000 -19.707961 -19.707961 7.2938102e-11 1.4373096e-10 3.0109322e-10 -2.2600988e-10 -19.707961 0 776038 -19.707961 -19.707961 7.3356062e-10 6.6031573e-10 6.0515996e-10 9.3520619e-10 -19.707961 0 Loop time of 19.7035 on 1 procs for 950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7068479577 -19.7079605952 -19.7079605952 Force two-norm initial, final = 0.163951 5.46697e-12 Force max component initial, final = 0.160132 3.92521e-12 Final line search alpha, max atom move = 1 3.92521e-12 Iterations, force evaluations = 950 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.201 | 19.201 | 19.201 | 0.0 | 97.45 Neigh | 0.11591 | 0.11591 | 0.11591 | 0.0 | 0.59 Comm | 0.10445 | 0.10445 | 0.10445 | 0.0 | 0.53 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.0013342 | 0.0013342 | 0.0013342 | 0.0 | 0.01 Other | | 0.2805 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134867 ave 134867 max 134867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134867 Ave neighs/atom = 1162.65 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776038 -19.716162 -19.716162 -9.7876589 -5.555218 3.7949131 -27.602672 -19.716162 0 776100 -19.716756 -19.716756 0.14812472 0.15091281 0.13207286 0.16138847 -19.716756 0 776200 -19.716773 -19.716773 -0.0062750675 -0.027205574 0.028725983 -0.020345612 -19.716773 0 776300 -19.716774 -19.716774 0.0049351232 0.0097956306 0.0090613637 -0.0040516246 -19.716774 0 776400 -19.716774 -19.716774 0.0029894781 0.0010956237 0.0030250879 0.0048477228 -19.716774 0 776500 -19.716774 -19.716774 -0.0012041757 -0.0017819001 0.0025596117 -0.0043902388 -19.716774 0 776600 -19.716774 -19.716774 6.4044754e-05 2.2726491e-05 2.934734e-05 0.00014006043 -19.716774 0 776678 -19.716774 -19.716774 1.1379334e-05 9.2053139e-06 2.8925952e-05 -3.993263e-06 -19.716774 0 Loop time of 13.091 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7161619679 -19.7167737958 -19.7167737958 Force two-norm initial, final = 0.121366 2.09798e-07 Force max component initial, final = 0.115792 1.21297e-07 Final line search alpha, max atom move = 1 1.21297e-07 Iterations, force evaluations = 640 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.743 | 12.743 | 12.743 | 0.0 | 97.34 Neigh | 0.089194 | 0.089194 | 0.089194 | 0.0 | 0.68 Comm | 0.070372 | 0.070372 | 0.070372 | 0.0 | 0.54 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.01 Other | | 0.1871 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134884 ave 134884 max 134884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134884 Ave neighs/atom = 1162.79 Neighbor list builds = 39 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776678 -19.720739 -19.720739 -4.7869587 -7.1640817 5.780448 -12.977243 -19.720739 0 776700 -19.720905 -19.720905 -3.3998426 -1.4041771 -6.3213193 -2.4740313 -19.720905 0 776800 -19.720927 -19.720927 0.1939846 -0.10037413 -0.054988959 0.73731688 -19.720927 0 776900 -19.720929 -19.720929 0.044283573 -0.29262269 0.042409405 0.38306401 -19.720929 0 777000 -19.720929 -19.720929 0.006728939 -0.011792907 0.015052015 0.016927709 -19.720929 0 777100 -19.720929 -19.720929 -0.0053199075 0.0020908557 -0.010555423 -0.007495155 -19.720929 0 777200 -19.720929 -19.720929 -0.0032979222 0.00048468987 -0.0039430667 -0.0064353897 -19.720929 0 777300 -19.720929 -19.720929 -0.0011616317 -0.0016250133 -0.0018118535 -4.8028388e-05 -19.720929 0 777400 -19.720929 -19.720929 0.00020890518 0.00061951092 -0.00028945161 0.00029665623 -19.720929 0 777500 -19.720929 -19.720929 0.00065588043 0.0009114982 0.0007086726 0.0003474705 -19.720929 0 777600 -19.720929 -19.720929 -3.0653154e-06 9.6356776e-05 -6.8835499e-05 -3.6717223e-05 -19.720929 0 777611 -19.720929 -19.720929 -7.7101904e-07 8.1717018e-05 3.8425583e-05 -0.00012245566 -19.720929 0 Loop time of 19.0358 on 1 procs for 933 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7207394785 -19.720929253 -19.720929253 Force two-norm initial, final = 0.0679579 6.68967e-07 Force max component initial, final = 0.0544223 5.13554e-07 Final line search alpha, max atom move = 1 5.13554e-07 Iterations, force evaluations = 933 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.613 | 18.613 | 18.613 | 0.0 | 97.78 Neigh | 0.053281 | 0.053281 | 0.053281 | 0.0 | 0.28 Comm | 0.097736 | 0.097736 | 0.097736 | 0.0 | 0.51 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.01 Other | | 0.2699 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134929 ave 134929 max 134929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134929 Ave neighs/atom = 1163.18 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 : 777611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777611 -19.720098 -19.720098 0.8443239 -8.1242153 7.5857087 3.0714782 -19.720098 0 777700 -19.720162 -19.720162 -0.16054148 -0.20470067 -0.26233032 -0.014593442 -19.720162 0 777800 -19.720165 -19.720165 0.054905998 0.36583263 -0.060493445 -0.14062119 -19.720165 0 777900 -19.720165 -19.720165 -0.0040709436 -0.0047207609 -0.0027107541 -0.0047813157 -19.720165 0 778000 -19.720165 -19.720165 0.0011773419 0.0011603543 0.0010284563 0.001343215 -19.720165 0 778100 -19.720165 -19.720165 -6.3178147e-06 -1.8085631e-05 2.4073154e-05 -2.4940967e-05 -19.720165 0 778200 -19.720165 -19.720165 -1.0556114e-06 -1.3437856e-06 -5.8142726e-06 3.9912239e-06 -19.720165 0 778228 -19.720165 -19.720165 1.3658471e-07 -4.9307484e-08 -7.1800055e-07 1.1770622e-06 -19.720165 0 Loop time of 12.6979 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7200977631 -19.7201647629 -19.7201647629 Force two-norm initial, final = 0.0489714 7.48834e-09 Force max component initial, final = 0.0340654 4.93542e-09 Final line search alpha, max atom move = 1 4.93542e-09 Iterations, force evaluations = 617 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.429 | 12.429 | 12.429 | 0.0 | 97.88 Neigh | 0.024799 | 0.024799 | 0.024799 | 0.0 | 0.20 Comm | 0.064207 | 0.064207 | 0.064207 | 0.0 | 0.51 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.01 Other | | 0.1787 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134899 ave 134899 max 134899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134899 Ave neighs/atom = 1162.92 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 : 778228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778228 -19.715172 -19.715172 5.7356542 -8.3359654 8.7276396 16.815288 -19.715172 0 778300 -19.715384 -19.715384 0.17052731 -0.52124864 0.6395878 0.39324277 -19.715384 0 778400 -19.715388 -19.715388 0.13407594 -0.095368091 0.18709518 0.31050073 -19.715388 0 778500 -19.715389 -19.715389 0.15798675 -0.045534276 0.15316885 0.36632568 -19.715389 0 778600 -19.715391 -19.715391 0.069220209 -0.35070812 0.24953434 0.3088344 -19.715391 0 778700 -19.715392 -19.715392 0.041472846 0.036375682 0.024917257 0.063125599 -19.715392 0 778800 -19.715392 -19.715392 -0.0018062729 0.0020919713 -0.011774764 0.0042639741 -19.715392 0 778900 -19.715392 -19.715392 -0.00026212228 0.00070555954 -0.0011088945 -0.00038303184 -19.715392 0 779000 -19.715392 -19.715392 0.00078608189 0.0015204812 0.0015090351 -0.00067127068 -19.715392 0 779100 -19.715392 -19.715392 9.1720257e-05 -1.5267466e-05 3.4403415e-06 0.00028698789 -19.715392 0 779200 -19.715392 -19.715392 -2.5555464e-05 -3.065188e-05 -3.01557e-05 -1.5858813e-05 -19.715392 0 779300 -19.715392 -19.715392 1.0758986e-08 -5.3118548e-08 2.1278549e-08 6.4116956e-08 -19.715392 0 779400 -19.715392 -19.715392 -2.5265751e-08 3.9107108e-09 -5.8611846e-08 -2.1096118e-08 -19.715392 0 779431 -19.715392 -19.715392 3.2972607e-08 2.0309877e-08 4.1774111e-08 3.6833833e-08 -19.715392 0 Loop time of 24.7855 on 1 procs for 1203 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7151717304 -19.7153916814 -19.7153916814 Force two-norm initial, final = 0.0880313 2.5442e-10 Force max component initial, final = 0.0705093 1.75167e-10 Final line search alpha, max atom move = 1 1.75167e-10 Iterations, force evaluations = 1203 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.268 | 24.268 | 24.268 | 0.0 | 97.91 Neigh | 0.037737 | 0.037737 | 0.037737 | 0.0 | 0.15 Comm | 0.12504 | 0.12504 | 0.12504 | 0.0 | 0.50 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.0016074 | 0.0016074 | 0.0016074 | 0.0 | 0.01 Other | | 0.3527 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134900 ave 134900 max 134900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134900 Ave neighs/atom = 1162.93 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 : 779431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779431 -19.707724 -19.707724 8.9100494 -7.9646895 8.9519513 25.742886 -19.707724 0 779500 -19.708146 -19.708146 0.11676852 0.18705944 -0.11237749 0.27562359 -19.708146 0 779600 -19.70816 -19.70816 0.026467722 -0.023494148 0.11352229 -0.010624977 -19.70816 0 779700 -19.708161 -19.708161 0.037239434 0.016651616 0.051053872 0.044012814 -19.708161 0 779800 -19.708161 -19.708161 -0.03213201 -0.0979561 -0.015758893 0.017318963 -19.708161 0 779900 -19.708161 -19.708161 0.023839582 0.031627804 0.051734352 -0.011843409 -19.708161 0 780000 -19.708161 -19.708161 -0.0096275378 -0.011603621 -0.016867298 -0.0004116944 -19.708161 0 780100 -19.708161 -19.708161 0.0014274739 0.0029491245 0.00097207718 0.00036121996 -19.708161 0 780200 -19.708161 -19.708161 -1.2108888e-05 -3.470717e-05 -5.5348634e-05 5.3729141e-05 -19.708161 0 780300 -19.708161 -19.708161 2.9483985e-06 5.3087633e-06 8.6853186e-06 -5.1488865e-06 -19.708161 0 780400 -19.708161 -19.708161 -6.3962238e-07 -4.7647465e-07 -5.6713911e-07 -8.7525339e-07 -19.708161 0 780498 -19.708161 -19.708161 3.9946162e-11 -7.7136727e-10 6.9860483e-10 1.9260093e-10 -19.708161 0 Loop time of 22.0664 on 1 procs for 1067 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 = -19.7077244345 -19.7081606732 -19.7081606732 Force two-norm initial, final = 0.120935 5.56163e-11 Force max component initial, final = 0.107961 1.4179e-11 Final line search alpha, max atom move = 0.5 7.0895e-12 Iterations, force evaluations = 1067 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.536 | 21.536 | 21.536 | 0.0 | 97.59 Neigh | 0.10051 | 0.10051 | 0.10051 | 0.0 | 0.46 Comm | 0.11461 | 0.11461 | 0.11461 | 0.0 | 0.52 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.00 Modify | 0.0014117 | 0.0014117 | 0.0014117 | 0.0 | 0.01 Other | | 0.314 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134839 ave 134839 max 134839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134839 Ave neighs/atom = 1162.41 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 : 780498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780498 -19.699446 -19.699446 10.281112 -7.1258783 8.4344009 29.534812 -19.699446 0 780500 -19.699479 -19.699479 -0.51226469 1.2930162 0.78619156 -3.6160018 -19.699479 0 780600 -19.699992 -19.699992 0.11089887 -0.087226546 0.024406117 0.39551703 -19.699992 0 780700 -19.699993 -19.699993 0.025900619 0.04874638 0.04701388 -0.018058403 -19.699993 0 780800 -19.699994 -19.699994 -0.0010917987 0.0044653206 -0.010133538 0.0023928211 -19.699994 0 780858 -19.699994 -19.699994 5.0087435e-07 3.6294495e-06 -3.2067607e-05 2.994078e-05 -19.699994 0 Loop time of 7.59125 on 1 procs for 360 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 = -19.6994455942 -19.6999935508 -19.6999935508 Force two-norm initial, final = 0.13439 6.48869e-07 Force max component initial, final = 0.123895 1.40745e-07 Final line search alpha, max atom move = 0.5 7.03723e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3593 | 7.3593 | 7.3593 | 0.0 | 96.94 Neigh | 0.083038 | 0.083038 | 0.083038 | 0.0 | 1.09 Comm | 0.041591 | 0.041591 | 0.041591 | 0.0 | 0.55 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.01 Other | | 0.1067 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134763 ave 134763 max 134763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134763 Ave neighs/atom = 1161.75 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 : 780858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780858 -19.691499 -19.691499 10.131144 -6.1104662 7.3613677 29.142531 -19.691499 0 780900 -19.69199 -19.69199 -0.25743464 -0.64783846 -0.3277442 0.20327874 -19.69199 0 781000 -19.692024 -19.692024 0.025814502 -0.023785781 0.0023482852 0.098881003 -19.692024 0 781100 -19.692025 -19.692025 -0.012609997 -0.026073816 -0.031966184 0.02021001 -19.692025 0 781200 -19.692025 -19.692025 -5.6612274e-05 0.00087995943 -0.0011886309 0.00013883463 -19.692025 0 781300 -19.692025 -19.692025 -0.0001257381 0.00012952184 -0.00072362811 0.00021689196 -19.692025 0 781400 -19.692025 -19.692025 1.1018943e-05 -0.0002801267 0.00026944286 4.3740666e-05 -19.692025 0 781500 -19.692025 -19.692025 1.9368348e-05 8.7104165e-05 -5.7402533e-05 2.8403411e-05 -19.692025 0 781564 -19.692025 -19.692025 -4.4552843e-09 5.0139123e-07 5.0926174e-07 -1.0240188e-06 -19.692025 0 Loop time of 14.5481 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6914992916 -19.6920246308 -19.6920246308 Force two-norm initial, final = 0.130793 2.2163e-08 Force max component initial, final = 0.122285 4.29668e-09 Final line search alpha, max atom move = 0.5 2.14834e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.195 | 14.195 | 14.195 | 0.0 | 97.57 Neigh | 0.069562 | 0.069562 | 0.069562 | 0.0 | 0.48 Comm | 0.076206 | 0.076206 | 0.076206 | 0.0 | 0.52 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.01 Other | | 0.2061 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134802 ave 134802 max 134802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134802 Ave neighs/atom = 1162.09 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 : 781564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781564 -19.684554 -19.684554 8.9857571 -5.034913 6.0602892 25.931895 -19.684554 0 781600 -19.684945 -19.684945 0.67373896 2.6758192 -0.25314711 -0.40145524 -19.684945 0 781700 -19.68497 -19.68497 -0.29504705 -0.094470068 -0.65385034 -0.13682074 -19.68497 0 781800 -19.68497 -19.68497 -0.0085005441 0.0030276259 -0.021273613 -0.0072556449 -19.68497 0 781900 -19.68497 -19.68497 -0.028302018 -0.031855026 -0.020442918 -0.03260811 -19.68497 0 782000 -19.68497 -19.68497 -0.014080582 -0.021831693 -0.010852185 -0.0095578668 -19.68497 0 782100 -19.68497 -19.68497 0.011025955 0.019136992 0.006718491 0.0072223806 -19.68497 0 782200 -19.68497 -19.68497 -0.0090406579 -0.018372499 -0.0039647913 -0.0047846838 -19.68497 0 782300 -19.68497 -19.68497 0.013299032 0.018753178 0.0062344178 0.0149095 -19.68497 0 782400 -19.68497 -19.68497 0.0039995185 0.0019571721 0.0050907206 0.0049506627 -19.68497 0 782500 -19.68497 -19.68497 5.4538153e-05 9.2734132e-06 7.0905055e-05 8.3435991e-05 -19.68497 0 782600 -19.68497 -19.68497 6.7552882e-06 5.1103142e-06 4.8983945e-06 1.0257156e-05 -19.68497 0 782644 -19.68497 -19.68497 -4.9220786e-08 -3.6049831e-08 -1.7316574e-07 6.1553219e-08 -19.68497 0 Loop time of 22.0744 on 1 procs for 1080 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 = -19.6845536319 -19.6849704735 -19.6849704735 Force two-norm initial, final = 0.115613 5.25486e-09 Force max component initial, final = 0.108845 1.19297e-09 Final line search alpha, max atom move = 0.5 5.96485e-10 Iterations, force evaluations = 1080 2157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.566 | 21.566 | 21.566 | 0.0 | 97.70 Neigh | 0.079641 | 0.079641 | 0.079641 | 0.0 | 0.36 Comm | 0.11452 | 0.11452 | 0.11452 | 0.0 | 0.52 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.0014272 | 0.0014272 | 0.0014272 | 0.0 | 0.01 Other | | 0.3122 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134774 ave 134774 max 134774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134774 Ave neighs/atom = 1161.84 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782644 -19.678954 -19.678954 7.3301812 -3.8525967 4.6869592 21.156181 -19.678954 0 782700 -19.679222 -19.679222 0.16072967 -0.058722133 0.37028462 0.17062653 -19.679222 0 782800 -19.679234 -19.679234 -0.028667001 0.0066979045 -0.046657819 -0.046041088 -19.679234 0 782900 -19.679234 -19.679234 0.047875618 0.09549483 0.021145237 0.026986785 -19.679234 0 783000 -19.679234 -19.679234 0.036431505 -0.23853452 0.21951907 0.12830996 -19.679234 0 783100 -19.679234 -19.679234 0.010904036 0.0012454362 0.0093744531 0.022092219 -19.679234 0 783200 -19.679234 -19.679234 -0.00033443004 -7.872071e-05 -0.0010686308 0.00014406139 -19.679234 0 783300 -19.679234 -19.679234 -3.1758704e-06 1.5666702e-06 -1.7404505e-06 -9.353831e-06 -19.679234 0 783355 -19.679234 -19.679234 2.7901067e-08 4.9176228e-07 -3.6520669e-08 -3.7153841e-07 -19.679234 0 Loop time of 14.7253 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6789538015 -19.679234399 -19.679234399 Force two-norm initial, final = 0.0939167 6.46038e-09 Force max component initial, final = 0.0888231 2.06521e-09 Final line search alpha, max atom move = 0.5 1.0326e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.368 | 14.368 | 14.368 | 0.0 | 97.57 Neigh | 0.072465 | 0.072465 | 0.072465 | 0.0 | 0.49 Comm | 0.076482 | 0.076482 | 0.076482 | 0.0 | 0.52 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.01 Other | | 0.2072 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134729 ave 134729 max 134729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134729 Ave neighs/atom = 1161.46 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 : 783355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783355 -19.674868 -19.674868 5.3607175 -2.7521895 3.3279536 15.506389 -19.674868 0 783400 -19.675016 -19.675016 0.11164154 0.1217504 0.095546937 0.11762727 -19.675016 0 783500 -19.675023 -19.675023 0.063904218 0.044084166 0.088333746 0.059294742 -19.675023 0 783600 -19.675024 -19.675024 -0.013912827 0.048996532 -0.017268484 -0.073466528 -19.675024 0 783700 -19.675024 -19.675024 -0.013746993 -0.072389193 0.014451052 0.016697162 -19.675024 0 783800 -19.675024 -19.675024 -0.0081482259 -0.0057000785 -0.0037748208 -0.014969779 -19.675024 0 783900 -19.675024 -19.675024 0.0039473029 0.0055757969 0.0089745736 -0.002708462 -19.675024 0 784000 -19.675024 -19.675024 0.0031245881 0.00071716314 -0.0010936003 0.0097502014 -19.675024 0 784100 -19.675024 -19.675024 -0.00097685975 -0.0005594272 -0.0023499418 -2.1210279e-05 -19.675024 0 784200 -19.675024 -19.675024 0.00017956735 0.00013825931 9.7454774e-05 0.00030298797 -19.675024 0 784300 -19.675024 -19.675024 8.4673253e-07 2.2559184e-06 7.3420081e-06 -7.057729e-06 -19.675024 0 784400 -19.675024 -19.675024 -1.381111e-07 -4.6407712e-08 -2.1089475e-07 -1.5703084e-07 -19.675024 0 784412 -19.675024 -19.675024 8.255657e-11 -1.9649715e-10 3.817976e-10 6.2369253e-11 -19.675024 0 Loop time of 21.6398 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.674868244 -19.6750237995 -19.6750237995 Force two-norm initial, final = 0.0687217 5.75404e-11 Force max component initial, final = 0.0651172 1.66815e-11 Final line search alpha, max atom move = 0.5 8.34077e-12 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.161 | 21.161 | 21.161 | 0.0 | 97.79 Neigh | 0.056915 | 0.056915 | 0.056915 | 0.0 | 0.26 Comm | 0.11179 | 0.11179 | 0.11179 | 0.0 | 0.52 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.00 Modify | 0.0014625 | 0.0014625 | 0.0014625 | 0.0 | 0.01 Other | | 0.3085 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134674 ave 134674 max 134674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134674 Ave neighs/atom = 1160.98 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 : 784412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784412 -19.672372 -19.672372 3.3059445 -1.6182237 1.9989295 9.5371277 -19.672372 0 784500 -19.672432 -19.672432 -0.14505568 -0.35608376 -0.21311436 0.13403108 -19.672432 0 784600 -19.672434 -19.672434 -0.0071134199 -0.29922825 0.075552961 0.20233503 -19.672434 0 784700 -19.672435 -19.672435 0.06550443 0.27655385 -0.14474865 0.064708084 -19.672435 0 784800 -19.672436 -19.672436 -0.021222302 -0.017039425 -0.00049358881 -0.046133893 -19.672436 0 784900 -19.672436 -19.672436 -0.010618226 -0.0015598252 -0.011841896 -0.018452956 -19.672436 0 785000 -19.672436 -19.672436 0.00024181343 -0.0010799609 0.0023046523 -0.00049925112 -19.672436 0 785100 -19.672436 -19.672436 -6.5171175e-06 -8.4238246e-06 1.0972029e-05 -2.2099557e-05 -19.672436 0 785118 -19.672436 -19.672436 -2.6328915e-07 1.4143257e-07 -5.7045361e-08 -8.7425467e-07 -19.672436 0 Loop time of 14.3337 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6723720903 -19.6724358371 -19.6724358371 Force two-norm initial, final = 0.0422252 1.2186e-07 Force max component initial, final = 0.0400567 2.31534e-08 Final line search alpha, max atom move = 0.5 1.15767e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.02 | 14.02 | 14.02 | 0.0 | 97.81 Neigh | 0.034222 | 0.034222 | 0.034222 | 0.0 | 0.24 Comm | 0.073824 | 0.073824 | 0.073824 | 0.0 | 0.52 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.01 Other | | 0.2041 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134616 ave 134616 max 134616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134616 Ave neighs/atom = 1160.48 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 : 785118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785118 -19.671495 -19.671495 1.1826354 -0.58214484 0.73221102 3.3978399 -19.671495 0 785200 -19.67151 -19.67151 -0.015939346 0.057020432 -0.0897898 -0.01504867 -19.67151 0 785300 -19.67151 -19.67151 -0.0055983762 -0.024564683 0.01656399 -0.0087944362 -19.67151 0 785400 -19.67151 -19.67151 -0.0030783463 -0.013651881 0.0014727284 0.002944114 -19.67151 0 785500 -19.67151 -19.67151 0.00058156438 0.00081797046 0.00042306514 0.00050365755 -19.67151 0 785600 -19.67151 -19.67151 -3.7517119e-06 3.0920834e-05 -7.9246297e-05 3.7070328e-05 -19.67151 0 785621 -19.67151 -19.67151 -4.7416636e-05 -3.8481204e-05 -5.5563498e-05 -4.8205206e-05 -19.67151 0 Loop time of 10.2173 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6714950979 -19.6715098257 -19.6715098257 Force two-norm initial, final = 0.0152707 4.40457e-07 Force max component initial, final = 0.0142727 2.33404e-07 Final line search alpha, max atom move = 1 2.33404e-07 Iterations, force evaluations = 503 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.004 | 10.004 | 10.004 | 0.0 | 97.91 Neigh | 0.013869 | 0.013869 | 0.013869 | 0.0 | 0.14 Comm | 0.051951 | 0.051951 | 0.051951 | 0.0 | 0.51 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.00 Modify | 0.00068045 | 0.00068045 | 0.00068045 | 0.0 | 0.01 Other | | 0.1465 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134605 ave 134605 max 134605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134605 Ave neighs/atom = 1160.39 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 : 785621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785621 -19.672245 -19.672245 -0.88434012 0.49848024 -0.53355143 -2.6179492 -19.672245 0 785700 -19.672256 -19.672256 -0.061804275 -0.4818485 0.0046219238 0.29181375 -19.672256 0 785800 -19.672257 -19.672257 -0.00080863083 -0.037870072 0.024380136 0.011064043 -19.672257 0 785900 -19.672257 -19.672257 -0.0039766369 -0.0034519307 0.017921679 -0.026399659 -19.672257 0 786000 -19.672257 -19.672257 -0.0012992095 -0.0049461458 -0.0090446178 0.010093135 -19.672257 0 786100 -19.672257 -19.672257 0.001395787 0.0013333603 0.0015020767 0.0013519241 -19.672257 0 786197 -19.672257 -19.672257 0.00064112112 4.1922906e-05 0.0011702656 0.0007111749 -19.672257 0 Loop time of 11.688 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6722449509 -19.672256799 -19.672256799 Force two-norm initial, final = 0.0118847 5.79087e-06 Force max component initial, final = 0.0109972 4.91578e-06 Final line search alpha, max atom move = 1 4.91578e-06 Iterations, force evaluations = 576 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.448 | 11.448 | 11.448 | 0.0 | 97.94 Neigh | 0.014942 | 0.014942 | 0.014942 | 0.0 | 0.13 Comm | 0.059163 | 0.059163 | 0.059163 | 0.0 | 0.51 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.01 Other | | 0.1653 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134567 ave 134567 max 134567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134567 Ave neighs/atom = 1160.06 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 : 786197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786197 -19.674614 -19.674614 -2.9226701 1.4553594 -1.7470507 -8.4763191 -19.674614 0 786200 -19.674618 -19.674618 0.95727754 -2.3841818 1.1464771 4.1095373 -19.674618 0 786300 -19.674668 -19.674668 -0.0061438098 0.0043829693 -0.003693619 -0.01912078 -19.674668 0 786400 -19.674668 -19.674668 0.0064565398 0.0084117237 -0.0016993321 0.012657228 -19.674668 0 786500 -19.674668 -19.674668 9.5461457e-05 -7.6225705e-07 0.00015126017 0.00013588645 -19.674668 0 786552 -19.674668 -19.674668 -1.8227928e-07 -2.7108555e-07 -2.0700646e-07 -6.8745811e-08 -19.674668 0 Loop time of 7.42624 on 1 procs for 355 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 = -19.6746141168 -19.6746683936 -19.6746683936 Force two-norm initial, final = 0.0375245 4.60334e-08 Force max component initial, final = 0.0356053 9.92159e-09 Final line search alpha, max atom move = 0.5 4.9608e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2508 | 7.2508 | 7.2508 | 0.0 | 97.64 Neigh | 0.031738 | 0.031738 | 0.031738 | 0.0 | 0.43 Comm | 0.038564 | 0.038564 | 0.038564 | 0.0 | 0.52 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.01 Other | | 0.1045 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134649 ave 134649 max 134649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134649 Ave neighs/atom = 1160.77 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 : 786552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786552 -19.678572 -19.678572 -4.7907942 2.4873238 -2.9086926 -13.951014 -19.678572 0 786600 -19.678704 -19.678704 0.0001375607 -0.17396764 0.070517013 0.10386331 -19.678704 0 786700 -19.678709 -19.678709 0.041431189 0.038960412 0.23292806 -0.14759491 -19.678709 0 786800 -19.678709 -19.678709 -0.0063792185 -0.0052013909 -0.01257499 -0.0013612748 -19.678709 0 786900 -19.678709 -19.678709 -0.0018186928 -0.0014555421 0.0017872812 -0.0057878175 -19.678709 0 787000 -19.678709 -19.678709 0.0018268784 0.0024384913 0.0028772303 0.00016491373 -19.678709 0 787100 -19.678709 -19.678709 0.0028766989 -0.0016459033 -0.0033611376 0.013637138 -19.678709 0 787200 -19.678709 -19.678709 -0.00018042635 -0.00016936712 -0.00021380909 -0.00015810283 -19.678709 0 787258 -19.678709 -19.678709 -6.2132806e-09 -2.8913541e-06 3.3736876e-06 -5.0097333e-07 -19.678709 0 Loop time of 14.3869 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6785718095 -19.6787088756 -19.6787088756 Force two-norm initial, final = 0.0617625 2.25816e-07 Force max component initial, final = 0.0585964 4.88503e-08 Final line search alpha, max atom move = 0.5 2.44251e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.061 | 14.061 | 14.061 | 0.0 | 97.74 Neigh | 0.045321 | 0.045321 | 0.045321 | 0.0 | 0.32 Comm | 0.074075 | 0.074075 | 0.074075 | 0.0 | 0.51 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.01 Other | | 0.2049 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134643 ave 134643 max 134643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134643 Ave neighs/atom = 1160.72 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 : 787258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787258 -19.68404 -19.68404 -6.4909017 3.4485305 -4.0876745 -18.833561 -19.68404 0 787300 -19.684275 -19.684275 0.1447405 -1.0406272 2.0110584 -0.53620975 -19.684275 0 787400 -19.68429 -19.68429 -0.046134493 -0.12724624 0.086187118 -0.097344355 -19.68429 0 787500 -19.68429 -19.68429 0.02520609 -0.004966022 0.018595484 0.061988809 -19.68429 0 787600 -19.68429 -19.68429 0.0004206609 0.00058015093 0.00041201869 0.00026981309 -19.68429 0 787700 -19.68429 -19.68429 -3.8173691e-05 -1.5829243e-05 -3.7172052e-05 -6.1519779e-05 -19.68429 0 787800 -19.68429 -19.68429 4.3589023e-06 4.944488e-06 5.1031285e-06 3.0290903e-06 -19.68429 0 787900 -19.68429 -19.68429 -6.6643261e-08 -9.8384557e-08 -4.3592699e-08 -5.7952526e-08 -19.68429 0 787963 -19.68429 -19.68429 -1.1307765e-09 1.1733206e-09 -9.2019268e-09 4.6362767e-09 -19.68429 0 Loop time of 14.3057 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.684039838 -19.6842897447 -19.6842897447 Force two-norm initial, final = 0.083555 6.21015e-11 Force max component initial, final = 0.0790912 3.86362e-11 Final line search alpha, max atom move = 0.5 1.93181e-11 Iterations, force evaluations = 705 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.94 | 13.94 | 13.94 | 0.0 | 97.45 Neigh | 0.083914 | 0.083914 | 0.083914 | 0.0 | 0.59 Comm | 0.076453 | 0.076453 | 0.076453 | 0.0 | 0.53 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.01 Other | | 0.2037 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134667 ave 134667 max 134667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134667 Ave neighs/atom = 1160.92 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 : 787963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787963 -19.690845 -19.690845 -7.9690963 4.3825289 -5.2501956 -23.039622 -19.690845 0 788000 -19.6912 -19.6912 -1.6308185 -0.30059176 -2.822353 -1.7695107 -19.6912 0 788100 -19.69122 -19.69122 0.031056478 0.056237594 -0.13759861 0.17453045 -19.69122 0 788200 -19.69122 -19.69122 -0.026462018 -0.047937451 -0.053533631 0.022085027 -19.69122 0 788300 -19.69122 -19.69122 -0.024597708 -0.051312859 -0.036577318 0.014097052 -19.69122 0 788400 -19.69122 -19.69122 0.00056396539 0.0034709179 -0.0047872212 0.0030081994 -19.69122 0 788500 -19.69122 -19.69122 0.00089889403 0.0014157542 8.2911842e-05 0.001198016 -19.69122 0 788600 -19.69122 -19.69122 4.3367103e-06 1.3173703e-05 -4.8828894e-06 4.7193171e-06 -19.69122 0 788700 -19.69122 -19.69122 1.2901044e-06 1.6797414e-06 -4.9714353e-07 2.6877154e-06 -19.69122 0 788788 -19.69122 -19.69122 -4.3365336e-08 -3.1935195e-08 -2.6328835e-08 -7.1831977e-08 -19.69122 0 Loop time of 16.9229 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6908454997 -19.6912201313 -19.6912201313 Force two-norm initial, final = 0.102522 3.9399e-10 Force max component initial, final = 0.0967337 3.01602e-10 Final line search alpha, max atom move = 1 3.01602e-10 Iterations, force evaluations = 825 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.526 | 16.526 | 16.526 | 0.0 | 97.65 Neigh | 0.065909 | 0.065909 | 0.065909 | 0.0 | 0.39 Comm | 0.088228 | 0.088228 | 0.088228 | 0.0 | 0.52 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0010886 | 0.0010886 | 0.0010886 | 0.0 | 0.01 Other | | 0.2415 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134636 ave 134636 max 134636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134636 Ave neighs/atom = 1160.66 Neighbor list builds = 27 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788788 -19.698647 -19.698647 -8.9428236 5.2843997 -6.3201194 -25.792751 -19.698647 0 788800 -19.699034 -19.699034 4.0979907 -1.4752552 5.2511905 8.5180368 -19.699034 0 788900 -19.699122 -19.699122 0.32935566 1.1375401 -0.37746699 0.22799388 -19.699122 0 789000 -19.699123 -19.699123 0.025182219 -0.019899236 0.1004648 -0.0050189095 -19.699123 0 789100 -19.699123 -19.699123 -0.0044326207 0.0028783618 -0.0054308999 -0.010745324 -19.699123 0 789200 -19.699123 -19.699123 0.0010367501 -0.00064621996 0.0032626203 0.00049384991 -19.699123 0 789300 -19.699123 -19.699123 -0.00060697257 -0.00010848731 -0.0015878363 -0.00012459414 -19.699123 0 789400 -19.699123 -19.699123 1.3060967e-05 1.5046934e-05 4.0509786e-05 -1.6373818e-05 -19.699123 0 789494 -19.699123 -19.699123 -2.4588767e-09 -1.7291552e-08 -4.7110082e-10 1.0386022e-08 -19.699123 0 Loop time of 14.5062 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6986465712 -19.6991231957 -19.6991231957 Force two-norm initial, final = 0.115469 1.50694e-08 Force max component initial, final = 0.108264 3.5114e-09 Final line search alpha, max atom move = 0.5 1.7557e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.157 | 14.157 | 14.157 | 0.0 | 97.59 Neigh | 0.066412 | 0.066412 | 0.066412 | 0.0 | 0.46 Comm | 0.075362 | 0.075362 | 0.075362 | 0.0 | 0.52 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.01 Other | | 0.2059 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134813 ave 134813 max 134813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134813 Ave neighs/atom = 1162.18 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 : 789494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789494 -19.706816 -19.706816 -9.1498997 6.1947646 -7.2685695 -26.375894 -19.706816 0 789500 -19.707148 -19.707148 -6.5518585 -4.3563667 -9.6799957 -5.6192131 -19.707148 0 789600 -19.707322 -19.707322 -0.017367667 0.42604961 -0.26766085 -0.21049176 -19.707322 0 789700 -19.707323 -19.707323 0.0099377445 0.018955785 0.0021062148 0.0087512332 -19.707323 0 789800 -19.707323 -19.707323 0.044125195 0.055619488 0.055667581 0.021088515 -19.707323 0 789900 -19.707323 -19.707323 0.0021932621 0.0072396787 0.0022927414 -0.0029526337 -19.707323 0 790000 -19.707323 -19.707323 0.00032774359 0.00046336083 0.00049525012 2.4619827e-05 -19.707323 0 790100 -19.707323 -19.707323 1.6636704e-05 1.4756996e-05 1.596991e-05 1.9183207e-05 -19.707323 0 790200 -19.707323 -19.707323 -2.5726101e-10 -5.1100661e-09 2.7336107e-09 1.6046725e-09 -19.707323 0 Loop time of 14.432 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7068159148 -19.7073234613 -19.7073234613 Force two-norm initial, final = 0.119577 2.3858e-09 Force max component initial, final = 0.11068 5.18377e-10 Final line search alpha, max atom move = 0.5 2.59189e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.048 | 14.048 | 14.048 | 0.0 | 97.34 Neigh | 0.099246 | 0.099246 | 0.099246 | 0.0 | 0.69 Comm | 0.077835 | 0.077835 | 0.077835 | 0.0 | 0.54 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.01 Other | | 0.2057 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134830 ave 134830 max 134830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134830 Ave neighs/atom = 1162.33 Neighbor list builds = 43 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 790200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790200 -19.714312 -19.714312 -8.2067825 7.0193685 -7.9092507 -23.730465 -19.714312 0 790300 -19.71473 -19.71473 -0.24429018 -0.10902472 -0.33934925 -0.28449658 -19.71473 0 790400 -19.714734 -19.714734 -0.0024006706 0.0032848694 -0.0021202074 -0.0083666739 -19.714734 0 790500 -19.714734 -19.714734 0.0080286555 0.009056398 0.006994022 0.0080355466 -19.714734 0 790600 -19.714734 -19.714734 -0.00096737619 -0.0010279819 0.00037205364 -0.0022462003 -19.714734 0 790700 -19.714734 -19.714734 -4.0045524e-05 4.8450359e-06 -3.4867197e-05 -9.0114411e-05 -19.714734 0 790800 -19.714734 -19.714734 -5.7315183e-07 1.2847605e-07 -6.2282993e-07 -1.2251016e-06 -19.714734 0 790900 -19.714734 -19.714734 -9.4007598e-08 -1.6395773e-07 -1.5324434e-07 3.5179276e-08 -19.714734 0 791000 -19.714734 -19.714734 1.8170564e-08 2.6529001e-08 3.2527461e-08 -4.5447702e-09 -19.714734 0 791022 -19.714734 -19.714734 1.4489005e-09 4.4295305e-09 1.1438662e-09 -1.2266953e-09 -19.714734 0 Loop time of 16.7272 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7143122656 -19.7147338889 -19.7147338889 Force two-norm initial, final = 0.110664 2.31647e-11 Force max component initial, final = 0.0995499 1.85738e-11 Final line search alpha, max atom move = 1 1.85738e-11 Iterations, force evaluations = 822 1639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.299 | 16.299 | 16.299 | 0.0 | 97.44 Neigh | 0.10176 | 0.10176 | 0.10176 | 0.0 | 0.61 Comm | 0.088678 | 0.088678 | 0.088678 | 0.0 | 0.53 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.01 Other | | 0.2366 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134854 ave 134854 max 134854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134854 Ave neighs/atom = 1162.53 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 : 791022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791022 -19.719637 -19.719637 -5.6820418 7.6786788 -8.0871836 -16.637621 -19.719637 0 791100 -19.719855 -19.719855 -0.7207463 -1.9271227 0.6124319 -0.84754811 -19.719855 0 791200 -19.719863 -19.719863 0.24469804 0.44899026 -0.30765966 0.59276351 -19.719863 0 791300 -19.719865 -19.719865 -0.065924077 0.16670637 -0.11270276 -0.25177584 -19.719865 0 791400 -19.719866 -19.719866 0.13173236 0.1186767 0.079814172 0.19670621 -19.719866 0 791500 -19.719867 -19.719867 0.00080064797 0.014744873 0.0018249411 -0.01416787 -19.719867 0 791600 -19.719867 -19.719867 0.0071748102 0.0097356955 0.0012045882 0.010584147 -19.719867 0 791700 -19.719867 -19.719867 -0.0022607052 -0.0034773872 -0.0016429852 -0.0016617432 -19.719867 0 791800 -19.719867 -19.719867 -0.0032132528 -0.0045585624 -0.0047042508 -0.0003769452 -19.719867 0 791900 -19.719867 -19.719867 0.0046804014 0.005156142 0.0056437853 0.0032412768 -19.719867 0 791942 -19.719867 -19.719867 0.00053064829 0.00089284378 0.001078201 -0.00037909991 -19.719867 0 Loop time of 18.6864 on 1 procs for 920 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7196368359 -19.7198666136 -19.7198666136 Force two-norm initial, final = 0.0851861 6.08967e-06 Force max component initial, final = 0.0697774 4.52182e-06 Final line search alpha, max atom move = 1 4.52182e-06 Iterations, force evaluations = 920 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.26 | 18.26 | 18.26 | 0.0 | 97.72 Neigh | 0.062872 | 0.062872 | 0.062872 | 0.0 | 0.34 Comm | 0.096707 | 0.096707 | 0.096707 | 0.0 | 0.52 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.01 Other | | 0.2658 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134900 ave 134900 max 134900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134900 Ave neighs/atom = 1162.93 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 : 791942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791942 -19.721071 -19.721071 -1.3163255 7.9561682 -7.574171 -4.3309737 -19.721071 0 792000 -19.721138 -19.721138 0.26892592 0.1023627 0.53943563 0.16497943 -19.721138 0 792100 -19.72114 -19.72114 -0.035625894 -0.11330283 0.23087174 -0.22444659 -19.72114 0 792200 -19.721141 -19.721141 -0.04679692 0.042367328 -0.24263128 0.059873194 -19.721141 0 792300 -19.721142 -19.721142 -0.28786602 -0.72700057 -0.2223231 0.085725605 -19.721142 0 792400 -19.721142 -19.721142 0.020699473 0.038672592 0.034737786 -0.011311959 -19.721142 0 792500 -19.721142 -19.721142 0.03285921 0.0034776645 0.097783773 -0.0026838069 -19.721142 0 792600 -19.721142 -19.721142 0.017445075 0.01962341 0.030941906 0.0017699095 -19.721142 0 792700 -19.721142 -19.721142 -0.0052093094 -0.0080699463 -0.0049498121 -0.0026081697 -19.721142 0 792800 -19.721142 -19.721142 0.0019723172 -0.0032472398 0.0025265265 0.006637665 -19.721142 0 792900 -19.721142 -19.721142 1.2015897e-05 1.1540441e-05 1.6345317e-05 8.1619334e-06 -19.721142 0 792999 -19.721142 -19.721142 5.4953977e-10 1.2903408e-09 -2.1231176e-09 2.481396e-09 -19.721142 0 Loop time of 21.5005 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7210712819 -19.7211420462 -19.7211420462 Force two-norm initial, final = 0.0501152 9.94443e-10 Force max component initial, final = 0.033362 1.99254e-10 Final line search alpha, max atom move = 0.5 9.96269e-11 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.037 | 21.037 | 21.037 | 0.0 | 97.85 Neigh | 0.046213 | 0.046213 | 0.046213 | 0.0 | 0.21 Comm | 0.11 | 0.11 | 0.11 | 0.0 | 0.51 Output | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.00 Modify | 0.0014234 | 0.0014234 | 0.0014234 | 0.0 | 0.01 Other | | 0.3053 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134894 ave 134894 max 134894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134894 Ave neighs/atom = 1162.88 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792999 -19.717372 -19.717372 4.5436603 7.6908676 -6.2660432 12.206156 -19.717372 0 793000 -19.71738 -19.71738 -3.5406125 -1.992965 -5.3471945 -3.281678 -19.71738 0 793100 -19.717529 -19.717529 -0.10524435 -0.03646569 -0.38669038 0.10742302 -19.717529 0 793200 -19.717533 -19.717533 -0.41159981 -0.42219897 -0.44345021 -0.36915026 -19.717533 0 793300 -19.717535 -19.717535 -0.25618765 -0.13395722 -0.33768334 -0.29692239 -19.717535 0 793400 -19.717541 -19.717541 -0.054579609 -0.062053998 -0.076158244 -0.025526583 -19.717541 0 793500 -19.717542 -19.717542 -0.020664425 -0.0077715384 -0.012507585 -0.041714152 -19.717542 0 793600 -19.717542 -19.717542 -0.0038655848 -0.009249029 -0.0090230008 0.0066752756 -19.717542 0 793700 -19.717542 -19.717542 0.0016362024 0.0010782099 0.0013466378 0.0024837595 -19.717542 0 793800 -19.717542 -19.717542 4.9062291e-06 6.5699188e-06 1.7601647e-06 6.3886037e-06 -19.717542 0 793900 -19.717542 -19.717542 3.5473527e-06 3.5413902e-06 5.4355405e-06 1.6651275e-06 -19.717542 0 793912 -19.717542 -19.717542 3.8228986e-07 -3.993217e-07 1.2521789e-06 2.9401239e-07 -19.717542 0 Loop time of 18.7396 on 1 procs for 913 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7173719419 -19.7175417736 -19.7175417736 Force two-norm initial, final = 0.0672207 9.90554e-09 Force max component initial, final = 0.0511812 5.2518e-09 Final line search alpha, max atom move = 1 5.2518e-09 Iterations, force evaluations = 913 1823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.332 | 18.332 | 18.332 | 0.0 | 97.83 Neigh | 0.044014 | 0.044014 | 0.044014 | 0.0 | 0.23 Comm | 0.096029 | 0.096029 | 0.096029 | 0.0 | 0.51 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0012159 | 0.0012159 | 0.0012159 | 0.0 | 0.01 Other | | 0.2658 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134876 ave 134876 max 134876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134876 Ave neighs/atom = 1162.72 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 : 793912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793912 -19.708578 -19.708578 10.553991 6.4854533 -4.497378 29.673896 -19.708578 0 794000 -19.709186 -19.709186 -0.18929607 0.14691966 -0.93365585 0.21884797 -19.709186 0 794100 -19.70919 -19.70919 0.017233214 0.030992848 0.021463685 -0.0007568912 -19.70919 0 794200 -19.70919 -19.70919 0.14541298 0.15348068 0.1286982 0.15406006 -19.70919 0 794300 -19.70919 -19.70919 -0.0051882984 0.014874539 -0.012378232 -0.018061203 -19.70919 0 794400 -19.709191 -19.709191 0.0169903 0.029346797 0.028235703 -0.0066115997 -19.709191 0 794500 -19.709191 -19.709191 -0.013598494 -0.028685668 -0.0053893626 -0.006720452 -19.709191 0 794600 -19.709191 -19.709191 -0.0010514663 0.00057835703 -0.0054450451 0.0017122891 -19.709191 0 794700 -19.709191 -19.709191 1.7684608e-05 0.005213596 -0.0026081425 -0.0025523997 -19.709191 0 794800 -19.709191 -19.709191 0.0006311013 0.00047529872 0.00059628259 0.00082172257 -19.709191 0 794900 -19.709191 -19.709191 0.00034714981 -0.00035615148 -0.00014822285 0.0015458238 -19.709191 0 795000 -19.709191 -19.709191 -0.00012175816 -0.00043558501 -0.0003863701 0.00045668062 -19.709191 0 795100 -19.709191 -19.709191 9.209449e-06 6.5555873e-06 5.259089e-06 1.5813671e-05 -19.709191 0 795200 -19.709191 -19.709191 -2.6468862e-08 1.0786554e-07 1.7619586e-07 -3.6346799e-07 -19.709191 0 795300 -19.709191 -19.709191 -5.6340136e-08 -5.1370872e-08 -5.4895053e-08 -6.2754482e-08 -19.709191 0 795400 -19.709191 -19.709191 -7.4294938e-09 -1.0826446e-08 -1.0309415e-09 -1.0431094e-08 -19.709191 0 795500 -19.709191 -19.709191 3.7329214e-09 5.3637339e-09 -3.8045777e-09 9.6396081e-09 -19.709191 0 795561 -19.709191 -19.709191 7.6419775e-09 4.3613259e-09 1.209198e-08 6.4726272e-09 -19.709191 0 Loop time of 33.7958 on 1 procs for 1649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7085780146 -19.7091906519 -19.7091906519 Force two-norm initial, final = 0.131235 6.12603e-11 Force max component initial, final = 0.12444 5.07273e-11 Final line search alpha, max atom move = 1 5.07273e-11 Iterations, force evaluations = 1649 3296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.077 | 33.077 | 33.077 | 0.0 | 97.87 Neigh | 0.064843 | 0.064843 | 0.064843 | 0.0 | 0.19 Comm | 0.1722 | 0.1722 | 0.1722 | 0.0 | 0.51 Output | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.00 Modify | 0.0022142 | 0.0022142 | 0.0022142 | 0.0 | 0.01 Other | | 0.4794 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134829 ave 134829 max 134829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134829 Ave neighs/atom = 1162.32 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 : 795561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795561 -19.69611 -19.69611 15.422817 4.6786893 -2.6894979 44.279259 -19.69611 0 795600 -19.697222 -19.697222 0.2700871 1.114391 0.21684353 -0.52097328 -19.697222 0 795700 -19.69731 -19.69731 0.2502559 0.90595643 1.2623899 -1.4175787 -19.69731 0 795800 -19.697313 -19.697313 -0.093505666 -0.030177992 -0.043899112 -0.2064399 -19.697313 0 795900 -19.697314 -19.697314 0.054986738 0.21472362 0.040752938 -0.09051635 -19.697314 0 796000 -19.697314 -19.697314 -0.0073163616 -0.012116744 0.0038266173 -0.013658958 -19.697314 0 796100 -19.697314 -19.697314 -0.0085880128 -0.018422097 0.0087139192 -0.016055861 -19.697314 0 796200 -19.697314 -19.697314 -0.0096031869 -0.0055492978 -0.014921984 -0.0083382787 -19.697314 0 796300 -19.697314 -19.697314 -0.0037057107 -0.0076811413 0.00048054679 -0.0039165375 -19.697314 0 796400 -19.697314 -19.697314 0.0048793597 0.0064081952 0.0012583622 0.0069715218 -19.697314 0 796500 -19.697314 -19.697314 -0.0033804011 -0.0045894765 -0.00044320381 -0.0051085231 -19.697314 0 796600 -19.697314 -19.697314 0.0006430936 0.0010558909 9.4321374e-06 0.00086395773 -19.697314 0 796616 -19.697314 -19.697314 -1.7234481e-06 -1.0022541e-05 5.0952698e-06 -2.4307352e-07 -19.697314 0 Loop time of 21.5317 on 1 procs for 1055 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 = -19.6961095962 -19.6973138853 -19.6973138853 Force two-norm initial, final = 0.190555 2.26195e-07 Force max component initial, final = 0.185742 6.71482e-08 Final line search alpha, max atom move = 0.5 3.35741e-08 Iterations, force evaluations = 1055 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.938 | 20.938 | 20.938 | 0.0 | 97.24 Neigh | 0.16995 | 0.16995 | 0.16995 | 0.0 | 0.79 Comm | 0.11589 | 0.11589 | 0.11589 | 0.0 | 0.54 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0013995 | 0.0013995 | 0.0013995 | 0.0 | 0.01 Other | | 0.3058 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134751 ave 134751 max 134751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134751 Ave neighs/atom = 1161.65 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796616 -19.681955 -19.681955 18.173637 2.4745758 -1.2136299 53.259967 -19.681955 0 796700 -19.683569 -19.683569 -0.40512119 0.43916566 -0.27880922 -1.37572 -19.683569 0 796800 -19.683596 -19.683596 -0.027431127 -0.093537367 0.11849066 -0.10724667 -19.683596 0 796900 -19.683597 -19.683597 -0.039003903 -0.080319205 -0.10310083 0.066408332 -19.683597 0 797000 -19.683598 -19.683598 -0.075358325 -0.099077979 -0.095392687 -0.031604311 -19.683598 0 797100 -19.683598 -19.683598 0.011026097 0.02625169 0.020979626 -0.014153026 -19.683598 0 797200 -19.683598 -19.683598 -8.122925e-06 2.1479182e-05 6.5555742e-05 -0.0001114037 -19.683598 0 797300 -19.683598 -19.683598 8.9716956e-05 0.00014976211 8.1466925e-05 3.7921834e-05 -19.683598 0 797400 -19.683598 -19.683598 -2.9523242e-07 -7.9842443e-08 -9.4171216e-09 -7.9643771e-07 -19.683598 0 797500 -19.683598 -19.683598 6.9676912e-07 5.3852703e-07 5.1863075e-07 1.0331496e-06 -19.683598 0 797600 -19.683598 -19.683598 -3.2785101e-07 -3.3996427e-07 -3.5506306e-07 -2.885257e-07 -19.683598 0 797673 -19.683598 -19.683598 -5.9421168e-10 -9.4585753e-10 3.1310231e-10 -1.1498798e-09 -19.683598 0 Loop time of 21.5451 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6819549041 -19.6835982427 -19.6835982427 Force two-norm initial, final = 0.227795 1.40852e-10 Force max component initial, final = 0.223509 3.43604e-11 Final line search alpha, max atom move = 0.5 1.71802e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.97 | 20.97 | 20.97 | 0.0 | 97.33 Neigh | 0.15196 | 0.15196 | 0.15196 | 0.0 | 0.71 Comm | 0.11562 | 0.11562 | 0.11562 | 0.0 | 0.54 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.001384 | 0.001384 | 0.001384 | 0.0 | 0.01 Other | | 0.3062 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 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 : 797673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797673 -19.667751 -19.667751 18.980956 0.58713127 -0.13266852 56.488406 -19.667751 0 797700 -19.669341 -19.669341 8.9490082 14.113648 9.6058048 3.1275717 -19.669341 0 797800 -19.669536 -19.669536 -0.13585299 0.36797283 -0.17194317 -0.60358862 -19.669536 0 797900 -19.669539 -19.669539 0.074984928 0.094151788 0.076052222 0.054750773 -19.669539 0 798000 -19.669539 -19.669539 0.0022354139 -0.0093629816 0.013207551 0.0028616724 -19.669539 0 798100 -19.66954 -19.66954 -0.014140233 -0.017078894 -0.010404464 -0.01493734 -19.66954 0 798200 -19.66954 -19.66954 -0.0012355788 0.0025121783 -0.0012081066 -0.0050108081 -19.66954 0 798300 -19.66954 -19.66954 0.00058346679 0.0017787182 0.00067733303 -0.00070565083 -19.66954 0 798360 -19.66954 -19.66954 4.7873237e-05 4.76989e-05 7.0454625e-06 8.8875349e-05 -19.66954 0 Loop time of 14.1501 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6677510911 -19.6695395273 -19.6695395273 Force two-norm initial, final = 0.241292 5.15522e-07 Force max component initial, final = 0.237179 3.73138e-07 Final line search alpha, max atom move = 1 3.73138e-07 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.687 | 13.687 | 13.687 | 0.0 | 96.73 Neigh | 0.18119 | 0.18119 | 0.18119 | 0.0 | 1.28 Comm | 0.080541 | 0.080541 | 0.080541 | 0.0 | 0.57 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.01 Other | | 0.2003 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134632 ave 134632 max 134632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134632 Ave neighs/atom = 1160.62 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 : 798360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798360 -19.654481 -19.654481 18.235694 -0.92849343 0.44987066 55.185706 -19.654481 0 798400 -19.656078 -19.656078 0.89326625 5.3035043 -2.0398365 -0.58386906 -19.656078 0 798500 -19.656159 -19.656159 0.0045676053 0.05351026 0.01011408 -0.049921524 -19.656159 0 798600 -19.65616 -19.65616 -0.10579982 -0.13918227 0.012625458 -0.19084266 -19.65616 0 798700 -19.656161 -19.656161 -0.1051072 -0.14408655 -0.088263938 -0.082971128 -19.656161 0 798800 -19.656161 -19.656161 0.0051287009 0.0070681623 0.017698087 -0.0093801466 -19.656161 0 798900 -19.656161 -19.656161 -0.00077521089 -0.00077970382 -0.0025671302 0.0010212014 -19.656161 0 799000 -19.656161 -19.656161 0.0023221003 0.0026682778 0.006990941 -0.002692918 -19.656161 0 799100 -19.656161 -19.656161 -0.00041073384 -0.0010096596 0.00014600207 -0.00036854396 -19.656161 0 799200 -19.656161 -19.656161 -0.0001536919 -0.00020665853 1.3275419e-05 -0.00026769261 -19.656161 0 799300 -19.656161 -19.656161 -4.0771832e-05 -5.4254027e-05 -1.3563559e-05 -5.4497908e-05 -19.656161 0 799325 -19.656161 -19.656161 0.00019324118 0.00034868775 0.00013970853 9.1327262e-05 -19.656161 0 Loop time of 19.8638 on 1 procs for 965 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6544813334 -19.6561610167 -19.6561610167 Force two-norm initial, final = 0.235773 1.64123e-06 Force max component initial, final = 0.231837 1.46581e-06 Final line search alpha, max atom move = 1 1.46581e-06 Iterations, force evaluations = 965 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.365 | 19.365 | 19.365 | 0.0 | 97.49 Neigh | 0.11012 | 0.11012 | 0.11012 | 0.0 | 0.55 Comm | 0.10533 | 0.10533 | 0.10533 | 0.0 | 0.53 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0013113 | 0.0013113 | 0.0013113 | 0.0 | 0.01 Other | | 0.2814 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134536 ave 134536 max 134536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134536 Ave neighs/atom = 1159.79 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 : 799325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799325 -19.642615 -19.642615 16.619816 -1.916511 0.73014757 51.04581 -19.642615 0 799400 -19.644022 -19.644022 -0.66930828 -1.5987077 -0.27058022 -0.13863689 -19.644022 0 799500 -19.644042 -19.644042 -0.22723203 -0.27575591 -0.29052474 -0.11541545 -19.644042 0 799600 -19.644043 -19.644043 -0.002462944 -0.025600552 -0.0096373831 0.027849103 -19.644043 0 799700 -19.644043 -19.644043 -0.0046880886 -0.0050122875 -0.003941612 -0.0051103662 -19.644043 0 799800 -19.644043 -19.644043 0.0010605434 -0.00067643478 0.00025890081 0.0035991642 -19.644043 0 799900 -19.644043 -19.644043 8.0928933e-05 7.1728348e-05 5.8526956e-05 0.00011253149 -19.644043 0 800000 -19.644043 -19.644043 0.00023309199 0.00028901871 0.00037428467 3.5972586e-05 -19.644043 0 800031 -19.644043 -19.644043 1.5827795e-09 -4.4952705e-07 4.914014e-07 -3.7126002e-08 -19.644043 0 Loop time of 14.4015 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6426147938 -19.6440430822 -19.6440430822 Force two-norm initial, final = 0.218241 3.53172e-08 Force max component initial, final = 0.214563 7.36272e-09 Final line search alpha, max atom move = 0.5 3.68136e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14 | 14 | 14 | 0.0 | 97.21 Neigh | 0.11838 | 0.11838 | 0.11838 | 0.0 | 0.82 Comm | 0.077951 | 0.077951 | 0.077951 | 0.0 | 0.54 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.01 Other | | 0.2037 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134467 ave 134467 max 134467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134467 Ave neighs/atom = 1159.2 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 : 800031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800031 -19.640977 -19.640977 3.8360777 0.8399525 -1.18668 11.85496 -19.640977 0 800100 -19.641059 -19.641059 -0.021047025 0.098569514 0.43914561 -0.6008562 -19.641059 0 800200 -19.641061 -19.641061 -0.042488961 -0.19920262 -0.097640426 0.16937616 -19.641061 0 800300 -19.641061 -19.641061 -0.012198901 0.017583451 0.019868195 -0.074048349 -19.641061 0 800400 -19.641061 -19.641061 0.0056118107 0.0038575434 0.0075440938 0.005433795 -19.641061 0 800500 -19.641061 -19.641061 -3.1607367e-06 0.00026884419 0.00015562107 -0.00043394747 -19.641061 0 800600 -19.641061 -19.641061 -0.001380212 -0.0016836507 -0.0012179731 -0.0012390121 -19.641061 0 800700 -19.641061 -19.641061 6.030999e-05 5.7765472e-05 7.6686644e-05 4.6477855e-05 -19.641061 0 800737 -19.641061 -19.641061 -1.0887513e-07 -3.2332716e-08 -2.0736256e-07 -8.6930123e-08 -19.641061 0 Loop time of 14.4849 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6409773204 -19.641061454 -19.641061454 Force two-norm initial, final = 0.0510127 7.70071e-08 Force max component initial, final = 0.0498565 1.43947e-08 Final line search alpha, max atom move = 0.5 7.19733e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.167 | 14.167 | 14.167 | 0.0 | 97.81 Neigh | 0.035128 | 0.035128 | 0.035128 | 0.0 | 0.24 Comm | 0.074109 | 0.074109 | 0.074109 | 0.0 | 0.51 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.01 Other | | 0.207 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134422 ave 134422 max 134422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134422 Ave neighs/atom = 1158.81 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 : 800737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800737 -19.629345 -19.629345 14.596375 -2.3247298 0.53812565 45.575728 -19.629345 0 800800 -19.630451 -19.630451 -0.61234356 -0.99798831 -1.2826647 0.44362237 -19.630451 0 800900 -19.630482 -19.630482 -0.022521232 -0.0087254437 -0.0320252 -0.026813052 -19.630482 0 801000 -19.630483 -19.630483 -0.17047703 -0.06157552 -0.10175977 -0.3480958 -19.630483 0 801100 -19.630483 -19.630483 0.064016537 0.10880504 0.038982876 0.044261691 -19.630483 0 801200 -19.630483 -19.630483 0.0034492485 0.005731761 0.0061391073 -0.0015231228 -19.630483 0 801300 -19.630483 -19.630483 0.00047936491 0.00083744641 0.00049611417 0.00010453416 -19.630483 0 801400 -19.630483 -19.630483 0.00024484821 0.00021399263 0.00036979966 0.00015075234 -19.630483 0 801448 -19.630483 -19.630483 -1.2247247e-07 1.5808341e-05 1.8643018e-06 -1.8040061e-05 -19.630483 0 Loop time of 14.6771 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6293452455 -19.6304831045 -19.6304831045 Force two-norm initial, final = 0.194996 1.94624e-07 Force max component initial, final = 0.191696 7.58773e-08 Final line search alpha, max atom move = 0.5 3.79387e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.289 | 14.289 | 14.289 | 0.0 | 97.36 Neigh | 0.10201 | 0.10201 | 0.10201 | 0.0 | 0.70 Comm | 0.077912 | 0.077912 | 0.077912 | 0.0 | 0.53 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.01 Other | | 0.2067 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134326 ave 134326 max 134326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134326 Ave neighs/atom = 1157.98 Neighbor list builds = 45 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801448 -19.62072 -19.62072 12.304559 -2.5094545 0.56447459 38.858656 -19.62072 0 801500 -19.62152 -19.62152 1.8633611 -0.092272628 1.4866174 4.1957387 -19.62152 0 801600 -19.621554 -19.621554 0.12678796 -0.055790903 0.38958957 0.046565199 -19.621554 0 801700 -19.621555 -19.621555 0.020888259 0.15340405 -0.17242049 0.081681222 -19.621555 0 801800 -19.621556 -19.621556 -0.11034358 -0.22100787 -0.086969297 -0.023053563 -19.621556 0 801900 -19.621556 -19.621556 0.0026227512 0.033384881 -0.012255239 -0.013261389 -19.621556 0 802000 -19.621556 -19.621556 0.00041097106 0.0014688672 -0.00046749492 0.00023154094 -19.621556 0 802100 -19.621556 -19.621556 0.00092119554 0.0019781016 0.0014758154 -0.00069033045 -19.621556 0 802200 -19.621556 -19.621556 1.3387368e-05 -0.00032989767 -0.00022501494 0.00059507471 -19.621556 0 802300 -19.621556 -19.621556 -0.00013215618 -0.00012194912 -3.3147588e-05 -0.00024137184 -19.621556 0 802400 -19.621556 -19.621556 1.176894e-05 1.9499976e-05 1.1618215e-05 4.1886303e-06 -19.621556 0 802429 -19.621556 -19.621556 -8.0412779e-05 -2.2270017e-05 -8.8039247e-05 -0.00013092907 -19.621556 0 Loop time of 20.1763 on 1 procs for 981 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6207202467 -19.6215559962 -19.6215559962 Force two-norm initial, final = 0.166418 6.72482e-07 Force max component initial, final = 0.163522 5.50962e-07 Final line search alpha, max atom move = 1 5.50962e-07 Iterations, force evaluations = 981 1961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.686 | 19.686 | 19.686 | 0.0 | 97.57 Neigh | 0.093684 | 0.093684 | 0.093684 | 0.0 | 0.46 Comm | 0.10655 | 0.10655 | 0.10655 | 0.0 | 0.53 Output | 0.00035715 | 0.00035715 | 0.00035715 | 0.0 | 0.00 Modify | 0.0013313 | 0.0013313 | 0.0013313 | 0.0 | 0.01 Other | | 0.2888 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134274 ave 134274 max 134274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134274 Ave neighs/atom = 1157.53 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 : 802429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802429 -19.613672 -19.613672 10.045419 -2.3911805 0.51231043 32.015126 -19.613672 0 802500 -19.614238 -19.614238 0.042269149 0.013326346 0.043970377 0.069510724 -19.614238 0 802600 -19.614248 -19.614248 -0.23680176 -0.22328714 -0.18327156 -0.30384657 -19.614248 0 802700 -19.614248 -19.614248 0.12174916 0.30807421 -0.12079128 0.17796455 -19.614248 0 802800 -19.614248 -19.614248 0.00070893407 0.0064212729 -0.0081201263 0.0038256556 -19.614248 0 802900 -19.614248 -19.614248 -0.0010077842 0.0065247341 -0.0056031673 -0.0039449194 -19.614248 0 803000 -19.614248 -19.614248 -0.0011119378 0.0040314224 -0.0030739046 -0.0042933313 -19.614248 0 803100 -19.614248 -19.614248 0.00015578433 -0.00028711038 0.00077149855 -1.7035159e-05 -19.614248 0 803135 -19.614248 -19.614248 -1.5827879e-06 -2.676736e-06 -1.3867828e-06 -6.8484494e-07 -19.614248 0 Loop time of 14.3849 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.613672383 -19.6142482099 -19.6142482099 Force two-norm initial, final = 0.137231 3.99054e-07 Force max component initial, final = 0.13478 1.05769e-07 Final line search alpha, max atom move = 0.5 5.28846e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.022 | 14.022 | 14.022 | 0.0 | 97.48 Neigh | 0.080233 | 0.080233 | 0.080233 | 0.0 | 0.56 Comm | 0.076155 | 0.076155 | 0.076155 | 0.0 | 0.53 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.01 Other | | 0.2055 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134286 ave 134286 max 134286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134286 Ave neighs/atom = 1157.64 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 : 803135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803135 -19.608134 -19.608134 7.8659309 -2.0774836 0.39730709 25.277969 -19.608134 0 803200 -19.608491 -19.608491 -0.69861041 -2.2810639 0.54495894 -0.35972632 -19.608491 0 803300 -19.608499 -19.608499 0.21068223 0.1498434 0.20972845 0.27247483 -19.608499 0 803400 -19.6085 -19.6085 -0.058480494 -0.083939954 -0.037884301 -0.053617228 -19.6085 0 803500 -19.6085 -19.6085 -0.010551315 -0.0061236902 -0.0038426717 -0.021687582 -19.6085 0 803600 -19.6085 -19.6085 -0.0091564589 -0.00021194386 -0.0078342164 -0.019423216 -19.6085 0 803700 -19.6085 -19.6085 -0.0063046159 -0.00064692966 -0.0072147534 -0.011052165 -19.6085 0 803800 -19.6085 -19.6085 -0.0084120675 -0.0023719745 -0.008356937 -0.014507291 -19.6085 0 803900 -19.6085 -19.6085 -0.0073246232 -0.0064992169 0.0017142047 -0.017188857 -19.6085 0 803996 -19.6085 -19.6085 3.4587289e-05 0.0001618813 0.00013639164 -0.00019451108 -19.6085 0 Loop time of 17.2785 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6081342408 -19.6084999204 -19.6084999204 Force two-norm initial, final = 0.108435 1.2314e-06 Force max component initial, final = 0.106455 8.19159e-07 Final line search alpha, max atom move = 1 8.19159e-07 Iterations, force evaluations = 861 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.89 | 16.89 | 16.89 | 0.0 | 97.75 Neigh | 0.049651 | 0.049651 | 0.049651 | 0.0 | 0.29 Comm | 0.089889 | 0.089889 | 0.089889 | 0.0 | 0.52 Output | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.00 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.01 Other | | 0.2477 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134281 ave 134281 max 134281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134281 Ave neighs/atom = 1157.59 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 : 803996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803996 -19.604039 -19.604039 5.8055243 -1.6284509 0.30871084 18.736313 -19.604039 0 804000 -19.60406 -19.60406 -7.4268082 -12.598745 -12.898092 3.2164121 -19.60406 0 804100 -19.604244 -19.604244 0.035606073 -0.057416826 -0.010442087 0.17467713 -19.604244 0 804200 -19.604244 -19.604244 0.098258108 0.17368581 -0.054699482 0.17578799 -19.604244 0 804300 -19.604245 -19.604245 0.053797574 0.10758278 -0.020982545 0.074792489 -19.604245 0 804400 -19.604245 -19.604245 -0.0024702001 -0.0079127065 -0.011059454 0.011561561 -19.604245 0 804500 -19.604245 -19.604245 0.00047995941 0.0014592017 0.0018172071 -0.0018365306 -19.604245 0 804600 -19.604245 -19.604245 9.6740542e-07 -6.0534926e-07 -1.318439e-06 4.8260046e-06 -19.604245 0 804621 -19.604245 -19.604245 -3.8895496e-07 -2.1121798e-06 -3.0282761e-06 3.973591e-06 -19.604245 0 Loop time of 12.8449 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6040386701 -19.6042449151 -19.6042449151 Force two-norm initial, final = 0.0804267 3.44668e-08 Force max component initial, final = 0.0789278 1.67391e-08 Final line search alpha, max atom move = 1 1.67391e-08 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.512 | 12.512 | 12.512 | 0.0 | 97.41 Neigh | 0.079945 | 0.079945 | 0.079945 | 0.0 | 0.62 Comm | 0.068366 | 0.068366 | 0.068366 | 0.0 | 0.53 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.01 Other | | 0.1832 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134290 ave 134290 max 134290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134290 Ave neighs/atom = 1157.67 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 : 804621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804621 -19.601329 -19.601329 3.8282471 -1.0924195 0.21199995 12.365161 -19.601329 0 804700 -19.601423 -19.601423 -0.43563793 -0.76339477 0.11940346 -0.66292249 -19.601423 0 804800 -19.601424 -19.601424 -0.10503465 -0.056248221 0.04360758 -0.30246332 -19.601424 0 804900 -19.601424 -19.601424 -0.029309172 -0.18419763 0.10884213 -0.012572014 -19.601424 0 805000 -19.601424 -19.601424 0.022420841 -0.01554605 0.052647543 0.03016103 -19.601424 0 805100 -19.601424 -19.601424 0.0013033646 -0.0054292781 0.006446735 0.0028926367 -19.601424 0 805200 -19.601424 -19.601424 0.00071474992 0.0012305804 0.00031730178 0.0005963676 -19.601424 0 805300 -19.601424 -19.601424 4.860793e-05 0.00018097596 0.0019802697 -0.0020154219 -19.601424 0 805337 -19.601424 -19.601424 -7.5596561e-06 -3.5352111e-05 -4.6706046e-05 5.9379189e-05 -19.601424 0 Loop time of 14.6102 on 1 procs for 716 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 = -19.6013292816 -19.601424316 -19.601424316 Force two-norm initial, final = 0.0531221 8.30537e-07 Force max component initial, final = 0.0521002 2.50193e-07 Final line search alpha, max atom move = 0.5 1.25097e-07 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.277 | 14.277 | 14.277 | 0.0 | 97.72 Neigh | 0.046444 | 0.046444 | 0.046444 | 0.0 | 0.32 Comm | 0.076218 | 0.076218 | 0.076218 | 0.0 | 0.52 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.00098228 | 0.00098228 | 0.00098228 | 0.0 | 0.01 Other | | 0.2093 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134257 ave 134257 max 134257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134257 Ave neighs/atom = 1157.39 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 : 805337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805337 -19.599968 -19.599968 1.8871593 -0.60847565 0.068621081 6.2013326 -19.599968 0 805400 -19.599996 -19.599996 -0.005038658 0.011198675 -0.0032077483 -0.023106901 -19.599996 0 805500 -19.599997 -19.599997 0.011451476 0.01955494 0.018581916 -0.0037824273 -19.599997 0 805600 -19.599997 -19.599997 -9.0311224e-05 0.0051618653 0.001192785 -0.006625584 -19.599997 0 805700 -19.599997 -19.599997 0.017260414 0.033838534 -0.0012899329 0.019232642 -19.599997 0 805800 -19.599997 -19.599997 0.00053698025 0.00094450293 0.002151321 -0.0014848832 -19.599997 0 805884 -19.599997 -19.599997 0.0004404767 -0.00014584743 0.0010673597 0.00039991782 -19.599997 0 Loop time of 11.177 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.599967589 -19.5999968139 -19.5999968139 Force two-norm initial, final = 0.0267476 5.12222e-06 Force max component initial, final = 0.0261329 4.49823e-06 Final line search alpha, max atom move = 1 4.49823e-06 Iterations, force evaluations = 547 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.933 | 10.933 | 10.933 | 0.0 | 97.81 Neigh | 0.027311 | 0.027311 | 0.027311 | 0.0 | 0.24 Comm | 0.057421 | 0.057421 | 0.057421 | 0.0 | 0.51 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.00 Modify | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.01 Other | | 0.1588 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134265 ave 134265 max 134265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134265 Ave neighs/atom = 1157.46 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 : 805884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805884 -19.599934 -19.599934 0.11492284 0.030969994 0.010916708 0.30288181 -19.599934 0 805900 -19.599939 -19.599939 -0.70253285 -0.26463252 -0.93271239 -0.91025364 -19.599939 0 806000 -19.59994 -19.59994 -0.021179971 0.00070894131 -0.036041751 -0.028207103 -19.59994 0 806100 -19.599941 -19.599941 -0.013280032 -0.021770598 -0.0056897197 -0.012379777 -19.599941 0 806200 -19.599941 -19.599941 -0.0039134163 0.0028468719 -0.015293284 0.00070616286 -19.599941 0 806300 -19.599941 -19.599941 -0.00030713156 -0.00045946102 -0.0010091895 0.00054725588 -19.599941 0 806386 -19.599941 -19.599941 -1.6508668e-05 -4.8562965e-06 -1.9058642e-05 -2.5611064e-05 -19.599941 0 Loop time of 10.2203 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5999340894 -19.599940662 -19.599940662 Force two-norm initial, final = 0.00269947 1.63465e-07 Force max component initial, final = 0.00127646 1.07935e-07 Final line search alpha, max atom move = 1 1.07935e-07 Iterations, force evaluations = 502 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.022 | 10.022 | 10.022 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051229 | 0.051229 | 0.051229 | 0.0 | 0.50 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.01 Other | | 0.1459 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134281 ave 134281 max 134281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134281 Ave neighs/atom = 1157.59 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 : 806386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806386 -19.601229 -19.601229 -1.7078163 0.50943259 -0.11390429 -5.5189771 -19.601229 0 806400 -19.601249 -19.601249 0.11300609 -0.0032713408 0.12180866 0.22048095 -19.601249 0 806500 -19.601253 -19.601253 0.13322856 -0.099585292 0.15352506 0.34574593 -19.601253 0 806600 -19.601254 -19.601254 -0.012064744 -0.012704186 -0.16783516 0.14434512 -19.601254 0 806700 -19.601254 -19.601254 -0.076791397 -0.16551827 -0.071124702 0.006268781 -19.601254 0 806800 -19.601254 -19.601254 -0.064933687 -0.16041007 -0.051700741 0.017309745 -19.601254 0 806900 -19.601254 -19.601254 -0.011966647 0.010536287 -0.0077189463 -0.038717282 -19.601254 0 807000 -19.601254 -19.601254 0.045639456 0.067098243 0.029158775 0.040661349 -19.601254 0 807100 -19.601255 -19.601255 0.0075645616 0.012112166 0.0071960412 0.0033854772 -19.601255 0 807200 -19.601255 -19.601255 -0.00088223033 8.2646685e-05 -0.00075221153 -0.0019771262 -19.601255 0 807300 -19.601255 -19.601255 -5.2613509e-05 -0.00016930158 -0.00012286685 0.00013432791 -19.601255 0 807400 -19.601255 -19.601255 2.4573154e-06 1.9201715e-06 2.8320293e-06 2.6197453e-06 -19.601255 0 807500 -19.601255 -19.601255 -1.0900293e-08 -7.7878298e-09 -6.5570529e-08 4.065748e-08 -19.601255 0 807519 -19.601255 -19.601255 -1.0401497e-07 -2.0818584e-07 -1.7568256e-07 7.1823477e-08 -19.601255 0 Loop time of 23.1634 on 1 procs for 1133 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6012293927 -19.6012545036 -19.6012545036 Force two-norm initial, final = 0.0238064 1.2024e-09 Force max component initial, final = 0.0232592 8.77314e-10 Final line search alpha, max atom move = 1 8.77314e-10 Iterations, force evaluations = 1133 2263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.701 | 22.701 | 22.701 | 0.0 | 98.00 Neigh | 0.013803 | 0.013803 | 0.013803 | 0.0 | 0.06 Comm | 0.11646 | 0.11646 | 0.11646 | 0.0 | 0.50 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.0015378 | 0.0015378 | 0.0015378 | 0.0 | 0.01 Other | | 0.3302 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134280 ave 134280 max 134280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134280 Ave neighs/atom = 1157.59 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 : 807519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807519 -19.603873 -19.603873 -3.4496677 1.0390738 -0.20333437 -11.184742 -19.603873 0 807600 -19.603955 -19.603955 -0.11866482 0.14939738 0.082057042 -0.58744889 -19.603955 0 807700 -19.603956 -19.603956 -0.030651646 -0.13771532 -0.11585386 0.16161425 -19.603956 0 807800 -19.603957 -19.603957 0.1015562 0.094717451 0.15092259 0.059028577 -19.603957 0 807900 -19.603957 -19.603957 9.3152593e-05 0.0029784948 0.021984441 -0.024683478 -19.603957 0 808000 -19.603958 -19.603958 0.058326368 0.047918603 0.02908063 0.097979872 -19.603958 0 808100 -19.603958 -19.603958 -0.0018477749 -0.010898038 -0.0040843759 0.0094390896 -19.603958 0 808200 -19.603958 -19.603958 -0.0053904732 0.0007952004 -0.0041914341 -0.012775186 -19.603958 0 808300 -19.603958 -19.603958 0.0061169791 0.0089879893 0.0038738515 0.0054890965 -19.603958 0 808400 -19.603958 -19.603958 -0.00010383586 -3.7503388e-05 -0.00013266841 -0.00014133577 -19.603958 0 808500 -19.603958 -19.603958 0.00019116005 0.00025834541 5.7475618e-05 0.00025765913 -19.603958 0 808600 -19.603958 -19.603958 -1.6106336e-07 -1.3934954e-06 2.6954446e-06 -1.7851392e-06 -19.603958 0 808700 -19.603958 -19.603958 1.7908444e-08 1.0510121e-07 5.6550696e-07 -6.1688283e-07 -19.603958 0 808800 -19.603958 -19.603958 -2.89515e-09 1.2081544e-09 -7.0501756e-09 -2.8434287e-09 -19.603958 0 808863 -19.603958 -19.603958 -2.4160885e-10 -5.1068503e-10 -1.0494323e-10 -1.0919829e-10 -19.603958 0 Loop time of 27.4017 on 1 procs for 1344 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.603873377 -19.6039576131 -19.6039576131 Force two-norm initial, final = 0.0480707 2.28954e-12 Force max component initial, final = 0.0471338 2.15176e-12 Final line search alpha, max atom move = 1 2.15176e-12 Iterations, force evaluations = 1344 2686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.837 | 26.837 | 26.837 | 0.0 | 97.94 Neigh | 0.031208 | 0.031208 | 0.031208 | 0.0 | 0.11 Comm | 0.13879 | 0.13879 | 0.13879 | 0.0 | 0.51 Output | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.00 Modify | 0.0018227 | 0.0018227 | 0.0018227 | 0.0 | 0.01 Other | | 0.3922 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134296 ave 134296 max 134296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134296 Ave neighs/atom = 1157.72 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 : 808863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808863 -19.607907 -19.607907 -5.2230646 1.4375621 -0.32493459 -16.781821 -19.607907 0 808900 -19.608077 -19.608077 -0.090610209 -0.14090009 -0.14668191 0.015751376 -19.608077 0 809000 -19.608091 -19.608091 -0.074183429 -0.13469776 0.044398514 -0.13225104 -19.608091 0 809100 -19.608091 -19.608091 0.15169793 0.25173642 0.071848002 0.13150937 -19.608091 0 809200 -19.608091 -19.608091 0.0031617655 0.018110533 -0.02467967 0.016054434 -19.608091 0 809300 -19.608091 -19.608091 0.0037761348 -0.0019375857 0.005259686 0.0080063042 -19.608091 0 809400 -19.608091 -19.608091 3.4220915e-06 4.0583001e-06 -2.1044406e-09 6.2100788e-06 -19.608091 0 809500 -19.608091 -19.608091 1.5389669e-08 3.179747e-08 -2.0088931e-07 2.1526084e-07 -19.608091 0 809549 -19.608091 -19.608091 4.9470649e-08 9.5012848e-08 9.0342617e-08 -3.6943517e-08 -19.608091 0 Loop time of 14.0363 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6079066017 -19.6080908811 -19.6080908811 Force two-norm initial, final = 0.0720293 5.74482e-10 Force max component initial, final = 0.0707107 4.00248e-10 Final line search alpha, max atom move = 1 4.00248e-10 Iterations, force evaluations = 686 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.663 | 13.663 | 13.663 | 0.0 | 97.34 Neigh | 0.098469 | 0.098469 | 0.098469 | 0.0 | 0.70 Comm | 0.075258 | 0.075258 | 0.075258 | 0.0 | 0.54 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.01 Other | | 0.1984 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134274 ave 134274 max 134274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134274 Ave neighs/atom = 1157.53 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 : 809549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809549 -19.613386 -19.613386 -6.925543 1.7758674 -0.38895964 -22.163537 -19.613386 0 809600 -19.613691 -19.613691 0.70979462 -0.82901443 2.1871603 0.77123795 -19.613691 0 809700 -19.613711 -19.613711 -0.04008012 -0.030644939 -0.031215885 -0.058379536 -19.613711 0 809800 -19.613711 -19.613711 0.013231848 0.02134243 0.041812997 -0.023459884 -19.613711 0 809900 -19.613711 -19.613711 0.0017315564 0.0024742333 0.0011521456 0.0015682905 -19.613711 0 810000 -19.613711 -19.613711 0.0030531807 0.0038364505 0.0034177433 0.0019053484 -19.613711 0 810100 -19.613711 -19.613711 0.0068433145 0.0083340525 0.010906905 0.0012889856 -19.613711 0 810200 -19.613711 -19.613711 0.00036735227 0.00049693207 0.00040572273 0.00019940202 -19.613711 0 810300 -19.613711 -19.613711 1.9708461e-05 -1.440215e-05 1.5843545e-05 5.7683988e-05 -19.613711 0 810352 -19.613711 -19.613711 6.0388085e-06 -1.1292999e-05 -2.0309922e-05 4.9719347e-05 -19.613711 0 Loop time of 16.4474 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.613386062 -19.6137109028 -19.6137109028 Force two-norm initial, final = 0.0950664 4.1378e-07 Force max component initial, final = 0.0933671 2.09449e-07 Final line search alpha, max atom move = 1 2.09449e-07 Iterations, force evaluations = 803 1603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.038 | 16.038 | 16.038 | 0.0 | 97.51 Neigh | 0.08675 | 0.08675 | 0.08675 | 0.0 | 0.53 Comm | 0.086703 | 0.086703 | 0.086703 | 0.0 | 0.53 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0010488 | 0.0010488 | 0.0010488 | 0.0 | 0.01 Other | | 0.2343 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134301 ave 134301 max 134301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134301 Ave neighs/atom = 1157.77 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 : 810352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810352 -19.620377 -19.620377 -8.6418994 2.018573 -0.46169727 -27.482574 -19.620377 0 810400 -19.620837 -19.620837 0.47044117 -0.15145906 -0.25153119 1.8143138 -19.620837 0 810500 -19.620878 -19.620878 0.29665395 0.60758534 0.033391751 0.24898476 -19.620878 0 810600 -19.62088 -19.62088 0.068025902 0.14627756 0.097620077 -0.039819934 -19.62088 0 810700 -19.620881 -19.620881 0.13069539 0.09908965 0.071150288 0.22184624 -19.620881 0 810800 -19.620884 -19.620884 -0.0035767737 0.0011254111 -0.0045362046 -0.0073195277 -19.620884 0 810900 -19.620884 -19.620884 -0.00042178478 -0.00018324196 -8.3758154e-05 -0.00099835423 -19.620884 0 811000 -19.620884 -19.620884 -3.1515252e-05 9.9010788e-06 -5.2574599e-05 -5.1872235e-05 -19.620884 0 811100 -19.620884 -19.620884 1.7645116e-05 1.6582972e-05 1.7966899e-05 1.8385478e-05 -19.620884 0 811200 -19.620884 -19.620884 7.7636912e-06 1.1862947e-05 4.5344691e-06 6.8936579e-06 -19.620884 0 811300 -19.620884 -19.620884 5.3875587e-06 3.2537658e-07 9.4082683e-06 6.4290311e-06 -19.620884 0 811400 -19.620884 -19.620884 1.2740755e-06 2.9778155e-06 -1.3576524e-07 9.8017636e-07 -19.620884 0 811500 -19.620884 -19.620884 -1.0494719e-08 2.4993218e-08 -9.0419074e-09 -4.7435467e-08 -19.620884 0 811600 -19.620884 -19.620884 -6.1969013e-10 -8.8195256e-10 -9.2620684e-10 -5.0911007e-11 -19.620884 0 811601 -19.620884 -19.620884 3.071704e-11 2.1425352e-10 1.1364712e-10 -2.3574952e-10 -19.620884 0 Loop time of 25.3858 on 1 procs for 1249 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6203771526 -19.6208839791 -19.6208839791 Force two-norm initial, final = 0.117801 2.61956e-12 Force max component initial, final = 0.115742 9.92851e-13 Final line search alpha, max atom move = 1 9.92851e-13 Iterations, force evaluations = 1249 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.722 | 24.722 | 24.722 | 0.0 | 97.38 Neigh | 0.16339 | 0.16339 | 0.16339 | 0.0 | 0.64 Comm | 0.13572 | 0.13572 | 0.13572 | 0.0 | 0.53 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.0016799 | 0.0016799 | 0.0016799 | 0.0 | 0.01 Other | | 0.3627 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134399 ave 134399 max 134399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134399 Ave neighs/atom = 1158.61 Neighbor list builds = 69 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811601 -19.628944 -19.628944 -10.363514 2.0512287 -0.49786745 -32.643904 -19.628944 0 811700 -19.629662 -19.629662 -0.040054701 -0.0030136769 -0.033563003 -0.083587422 -19.629662 0 811800 -19.629672 -19.629672 0.006013833 -0.00019121847 0.0075267308 0.010705987 -19.629672 0 811900 -19.629672 -19.629672 0.0052272439 0.0077957419 -0.00058795881 0.0084739487 -19.629672 0 812000 -19.629672 -19.629672 0.0060145183 0.030238495 -0.032522941 0.020328001 -19.629672 0 812100 -19.629672 -19.629672 -3.4488628e-05 0.00017637983 -0.00011152997 -0.00016831575 -19.629672 0 812200 -19.629672 -19.629672 -9.4488596e-08 -6.5711412e-06 -0.00010733246 0.00011362014 -19.629672 0 812300 -19.629672 -19.629672 0.00015873632 -0.001368857 0.0011991843 0.00064588169 -19.629672 0 812307 -19.629672 -19.629672 -7.1924665e-08 4.0756259e-06 -3.3852677e-06 -9.0613219e-07 -19.629672 0 Loop time of 14.5119 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6289441641 -19.6296722366 -19.6296722366 Force two-norm initial, final = 0.1398 1.0899e-06 Force max component initial, final = 0.137431 2.50103e-07 Final line search alpha, max atom move = 0.5 1.25051e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.101 | 14.101 | 14.101 | 0.0 | 97.17 Neigh | 0.12497 | 0.12497 | 0.12497 | 0.0 | 0.86 Comm | 0.078702 | 0.078702 | 0.078702 | 0.0 | 0.54 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.00 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.01 Other | | 0.2058 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134399 ave 134399 max 134399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134399 Ave neighs/atom = 1158.61 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812307 -19.63913 -19.63913 -12.069727 1.8572783 -0.49681375 -37.569646 -19.63913 0 812400 -19.640094 -19.640094 2.3900787 -0.51941499 3.9935496 3.6961016 -19.640094 0 812500 -19.640111 -19.640111 0.018293111 0.013003915 0.0059661799 0.035909239 -19.640111 0 812600 -19.640111 -19.640111 -2.5712248e-05 -0.037668807 -0.042224115 0.079815786 -19.640111 0 812700 -19.640111 -19.640111 -0.047432778 -0.062490957 -0.0050707034 -0.074736673 -19.640111 0 812800 -19.640111 -19.640111 -8.5847117e-06 9.0142329e-05 -3.5444291e-05 -8.0452173e-05 -19.640111 0 812900 -19.640111 -19.640111 -8.7820699e-07 1.4576053e-06 -7.8040126e-06 3.7117864e-06 -19.640111 0 813000 -19.640111 -19.640111 -1.0684625e-06 -1.3794859e-06 -3.2912902e-07 -1.4967725e-06 -19.640111 0 813100 -19.640111 -19.640111 -2.560089e-08 -2.9368058e-08 -3.6042551e-08 -1.1392061e-08 -19.640111 0 813200 -19.640111 -19.640111 -4.0653738e-08 -8.3465364e-08 -2.3152241e-08 -1.5343609e-08 -19.640111 0 813287 -19.640111 -19.640111 -2.7597986e-08 -3.1546981e-08 -4.7388385e-08 -3.8585918e-09 -19.640111 0 Loop time of 20.1423 on 1 procs for 980 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6391301239 -19.6401111703 -19.6401111703 Force two-norm initial, final = 0.160741 2.4073e-10 Force max component initial, final = 0.158103 1.99339e-10 Final line search alpha, max atom move = 1 1.99339e-10 Iterations, force evaluations = 980 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.604 | 19.604 | 19.604 | 0.0 | 97.33 Neigh | 0.14276 | 0.14276 | 0.14276 | 0.0 | 0.71 Comm | 0.10762 | 0.10762 | 0.10762 | 0.0 | 0.53 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.00 Modify | 0.0012805 | 0.0012805 | 0.0012805 | 0.0 | 0.01 Other | | 0.2859 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134420 ave 134420 max 134420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134420 Ave neighs/atom = 1158.79 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813287 -19.650917 -19.650917 -13.619762 1.3955822 -0.39618533 -41.858682 -19.650917 0 813300 -19.65192 -19.65192 0.42645983 -1.0147507 -0.28603002 2.5801602 -19.65192 0 813400 -19.65216 -19.65216 -0.95892045 -0.81908601 -1.2048975 -0.85277785 -19.65216 0 813500 -19.652163 -19.652163 0.055500829 -0.019335278 0.1204539 0.065383861 -19.652163 0 813600 -19.652163 -19.652163 -0.0002899332 -0.00018464179 0.00069236038 -0.0013775182 -19.652163 0 813700 -19.652163 -19.652163 -0.0013477645 -0.0022146441 0.00030174404 -0.0021303936 -19.652163 0 813800 -19.652163 -19.652163 7.0296843e-05 -0.00051193519 0.00064334851 7.9477218e-05 -19.652163 0 813900 -19.652163 -19.652163 0.00038012305 -0.00087292091 0.0011494448 0.00086384531 -19.652163 0 814000 -19.652163 -19.652163 -0.00035804789 -0.0005889312 3.5238317e-05 -0.00052045078 -19.652163 0 814066 -19.652163 -19.652163 3.6869734e-05 4.925855e-05 -5.8751095e-06 6.722576e-05 -19.652163 0 Loop time of 15.8575 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6509168862 -19.6521626846 -19.6521626846 Force two-norm initial, final = 0.178948 3.62854e-07 Force max component initial, final = 0.176069 2.82776e-07 Final line search alpha, max atom move = 1 2.82776e-07 Iterations, force evaluations = 779 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.407 | 15.407 | 15.407 | 0.0 | 97.16 Neigh | 0.13684 | 0.13684 | 0.13684 | 0.0 | 0.86 Comm | 0.086955 | 0.086955 | 0.086955 | 0.0 | 0.55 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.01 Other | | 0.2257 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134553 ave 134553 max 134553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134553 Ave neighs/atom = 1159.94 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 : 814066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814066 -19.664153 -19.664153 -14.923382 0.62254826 -0.16810428 -45.22459 -19.664153 0 814100 -19.665524 -19.665524 -1.3608843 -1.9961511 -1.2343375 -0.85216422 -19.665524 0 814200 -19.665636 -19.665636 -0.33323218 -0.66496301 0.037480025 -0.37221355 -19.665636 0 814300 -19.665638 -19.665638 -0.065311107 -0.16841746 0.040292592 -0.067808448 -19.665638 0 814400 -19.665638 -19.665638 0.073510514 0.0338831 0.075371393 0.11127705 -19.665638 0 814500 -19.665638 -19.665638 -0.018401116 -0.023062901 -0.0075817947 -0.024558654 -19.665638 0 814600 -19.665638 -19.665638 -0.00016371444 -0.00013045984 -0.0014067576 0.0010460741 -19.665638 0 814700 -19.665638 -19.665638 0.0007587855 0.00044629216 0.00024126917 0.0015887952 -19.665638 0 814800 -19.665638 -19.665638 -6.621843e-06 -1.5569074e-05 -3.1191449e-07 -3.9845401e-06 -19.665638 0 814900 -19.665638 -19.665638 1.1772549e-05 1.8458978e-05 1.0808482e-05 6.0501872e-06 -19.665638 0 815000 -19.665638 -19.665638 -8.9399587e-07 -6.3504316e-07 -6.8208437e-07 -1.3648601e-06 -19.665638 0 815100 -19.665638 -19.665638 -1.7808409e-09 1.2175857e-08 -4.0770742e-08 2.3252363e-08 -19.665638 0 815154 -19.665638 -19.665638 5.358605e-09 2.3460344e-09 4.9591538e-09 8.7706268e-09 -19.665638 0 Loop time of 22.4779 on 1 procs for 1088 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6641530471 -19.6656384481 -19.6656384481 Force two-norm initial, final = 0.193219 4.51562e-11 Force max component initial, final = 0.190127 3.68737e-11 Final line search alpha, max atom move = 1 3.68737e-11 Iterations, force evaluations = 1088 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.909 | 21.909 | 21.909 | 0.0 | 97.47 Neigh | 0.13042 | 0.13042 | 0.13042 | 0.0 | 0.58 Comm | 0.11846 | 0.11846 | 0.11846 | 0.0 | 0.53 Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.00 Modify | 0.0014927 | 0.0014927 | 0.0014927 | 0.0 | 0.01 Other | | 0.3183 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134636 ave 134636 max 134636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134636 Ave neighs/atom = 1160.66 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815154 -19.678452 -19.678452 -15.755865 -0.56379256 0.29896487 -47.002766 -19.678452 0 815200 -19.680012 -19.680012 0.021572989 0.046972202 0.29578759 -0.27804083 -19.680012 0 815300 -19.680085 -19.680085 0.086428462 -0.015616762 0.079415047 0.1954871 -19.680085 0 815400 -19.680088 -19.680088 0.0080092435 0.01136078 -0.00039169824 0.013058649 -19.680088 0 815500 -19.680088 -19.680088 0.013349346 0.027433432 -0.01152596 0.024140567 -19.680088 0 815600 -19.680088 -19.680088 0.0098947169 0.012450906 0.01800198 -0.00076873467 -19.680088 0 815700 -19.680088 -19.680088 0.012116411 0.025266374 0.018737291 -0.0076544307 -19.680088 0 815800 -19.680088 -19.680088 0.00078037636 0.0021577269 0.00062730393 -0.00044390172 -19.680088 0 815900 -19.680088 -19.680088 0.0025089445 0.0016235386 0.0031031642 0.0028001308 -19.680088 0 816000 -19.680088 -19.680088 0.0003801416 0.0025096688 -0.0014317347 6.2490736e-05 -19.680088 0 816100 -19.680088 -19.680088 -0.0010476463 -0.0021368325 0.00026415754 -0.0012702639 -19.680088 0 816200 -19.680088 -19.680088 -0.00049034593 -0.0004193408 -0.0014597387 0.00040804176 -19.680088 0 816300 -19.680088 -19.680088 0.00036382773 0.00056293152 0.00043924259 8.9309075e-05 -19.680088 0 816381 -19.680088 -19.680088 -0.00023069388 -0.00033120104 -0.00015124319 -0.00020963739 -19.680088 0 Loop time of 25.1594 on 1 procs for 1227 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6784522563 -19.6800877827 -19.6800877827 Force two-norm initial, final = 0.200788 1.78787e-06 Force max component initial, final = 0.197491 1.39064e-06 Final line search alpha, max atom move = 1 1.39064e-06 Iterations, force evaluations = 1227 2451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.53 | 24.53 | 24.53 | 0.0 | 97.50 Neigh | 0.13699 | 0.13699 | 0.13699 | 0.0 | 0.54 Comm | 0.13266 | 0.13266 | 0.13266 | 0.0 | 0.53 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.0016236 | 0.0016236 | 0.0016236 | 0.0 | 0.01 Other | | 0.3576 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134708 ave 134708 max 134708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134708 Ave neighs/atom = 1161.28 Neighbor list builds = 57 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816381 -19.69305 -19.69305 -15.730427 -2.1581179 1.1133622 -46.146524 -19.69305 0 816400 -19.694433 -19.694433 -3.8582987 -5.455236 -7.8715652 1.751905 -19.694433 0 816500 -19.694638 -19.694638 -0.50513092 -0.55305018 -2.0727675 1.1104249 -19.694638 0 816600 -19.694651 -19.694651 0.1584726 0.035079262 0.30686007 0.13347848 -19.694651 0 816700 -19.694653 -19.694653 -0.14334517 0.017189584 -0.14786317 -0.29936193 -19.694653 0 816800 -19.694655 -19.694655 0.0051550703 0.0097797138 0.0083348595 -0.0026493624 -19.694655 0 816900 -19.694655 -19.694655 -0.00048489663 -0.00010346829 -0.00063251988 -0.00071870171 -19.694655 0 817000 -19.694655 -19.694655 -0.00048787482 -0.0012222333 -8.4973315e-05 -0.00015641782 -19.694655 0 817042 -19.694655 -19.694655 -2.2515594e-05 -2.1805874e-05 -3.1246953e-05 -1.4493955e-05 -19.694655 0 Loop time of 13.622 on 1 procs for 661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6930499014 -19.694654639 -19.694654639 Force two-norm initial, final = 0.197368 2.41707e-07 Force max component initial, final = 0.193782 1.31146e-07 Final line search alpha, max atom move = 1 1.31146e-07 Iterations, force evaluations = 661 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.148 | 13.148 | 13.148 | 0.0 | 96.52 Neigh | 0.20577 | 0.20577 | 0.20577 | 0.0 | 1.51 Comm | 0.077942 | 0.077942 | 0.077942 | 0.0 | 0.57 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.00 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.01 Other | | 0.1896 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134772 ave 134772 max 134772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134772 Ave neighs/atom = 1161.83 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817042 -19.706667 -19.706667 -14.422382 -4.1179799 2.3916717 -41.540839 -19.706667 0 817100 -19.707939 -19.707939 -5.7216819 -6.6556929 -1.7014108 -8.8079419 -19.707939 0 817200 -19.707988 -19.707988 -0.15643706 -0.20121875 0.046275988 -0.31436841 -19.707988 0 817300 -19.707989 -19.707989 -0.038842664 -0.02837267 -0.083875663 -0.004279658 -19.707989 0 817400 -19.707989 -19.707989 -5.1244212e-05 -0.0004036659 -3.228777e-05 0.00028222104 -19.707989 0 817500 -19.707989 -19.707989 0.00017709159 0.00088942222 0.0029373992 -0.0032955467 -19.707989 0 817600 -19.707989 -19.707989 -0.00017379827 -0.0017834653 0.00099460031 0.0002674702 -19.707989 0 817700 -19.707989 -19.707989 4.6227574e-05 -0.00014328807 0.0007248425 -0.00044287171 -19.707989 0 817800 -19.707989 -19.707989 -5.4068331e-06 1.051396e-05 -6.0760955e-06 -2.0658364e-05 -19.707989 0 817900 -19.707989 -19.707989 -2.3697316e-08 -7.828982e-08 1.508561e-07 -1.4365822e-07 -19.707989 0 817936 -19.707989 -19.707989 3.5993174e-09 -6.9561818e-08 2.7012285e-08 5.3347484e-08 -19.707989 0 Loop time of 18.3102 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7066671996 -19.7079887939 -19.7079887939 Force two-norm initial, final = 0.178571 5.92957e-10 Force max component initial, final = 0.174345 2.91785e-10 Final line search alpha, max atom move = 1 2.91785e-10 Iterations, force evaluations = 894 1785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.817 | 17.817 | 17.817 | 0.0 | 97.31 Neigh | 0.1336 | 0.1336 | 0.1336 | 0.0 | 0.73 Comm | 0.098168 | 0.098168 | 0.098168 | 0.0 | 0.54 Output | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.00 Modify | 0.0012441 | 0.0012441 | 0.0012441 | 0.0 | 0.01 Other | | 0.2595 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134872 ave 134872 max 134872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134872 Ave neighs/atom = 1162.69 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817936 -19.717573 -19.717573 -11.439416 -6.2181787 4.1548366 -32.254905 -19.717573 0 818000 -19.718359 -19.718359 0.28690822 0.35937394 0.28908966 0.21226107 -19.718359 0 818100 -19.718389 -19.718389 0.5055235 -0.31472414 0.88858469 0.94270995 -19.718389 0 818200 -19.718394 -19.718394 -0.20805079 -0.24965528 0.01422201 -0.3887191 -19.718394 0 818300 -19.718395 -19.718395 -0.16585188 -0.10106888 -0.031755212 -0.36473154 -19.718395 0 818400 -19.718396 -19.718396 -0.017985167 -0.033801006 -0.017212535 -0.0029419602 -19.718396 0 818500 -19.718396 -19.718396 0.062538037 0.066124937 0.066829935 0.054659238 -19.718396 0 818600 -19.718396 -19.718396 -0.00033004837 -0.0091291051 -0.002442765 0.010581725 -19.718396 0 818700 -19.718396 -19.718396 -3.5115188e-05 0.0072955248 -0.0069685207 -0.00043234975 -19.718396 0 818761 -19.718396 -19.718396 6.5520041e-05 5.7443781e-05 6.151003e-05 7.7606312e-05 -19.718396 0 Loop time of 17.1194 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7175734816 -19.7183956788 -19.7183956788 Force two-norm initial, final = 0.141389 5.53558e-07 Force max component initial, final = 0.135307 3.25581e-07 Final line search alpha, max atom move = 1 3.25581e-07 Iterations, force evaluations = 825 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.646 | 16.646 | 16.646 | 0.0 | 97.23 Neigh | 0.13814 | 0.13814 | 0.13814 | 0.0 | 0.81 Comm | 0.092494 | 0.092494 | 0.092494 | 0.0 | 0.54 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.01 Other | | 0.2418 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134956 ave 134956 max 134956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134956 Ave neighs/atom = 1163.41 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818761 -19.724056 -19.724056 -6.7890578 -8.0343176 6.2668205 -18.599676 -19.724056 0 818800 -19.724354 -19.724354 -0.72603745 -0.48907445 -1.1926864 -0.49635152 -19.724354 0 818900 -19.724375 -19.724375 0.1228664 0.040302122 0.3008048 0.027492285 -19.724375 0 819000 -19.724376 -19.724376 -0.048859888 -0.11840271 0.07742379 -0.10560074 -19.724376 0 819100 -19.724376 -19.724376 -0.0025148134 -0.0078490076 0.0075675313 -0.0072629637 -19.724376 0 819200 -19.724376 -19.724376 0.00051455985 0.00036190318 0.00044944491 0.00073233146 -19.724376 0 819300 -19.724376 -19.724376 -0.00013610952 -0.00045158746 -0.00016887499 0.0002121339 -19.724376 0 819400 -19.724376 -19.724376 -0.00013033243 -0.00011905651 -2.2120954e-07 -0.00027171958 -19.724376 0 819500 -19.724376 -19.724376 3.3717275e-08 -9.6701954e-07 5.4056742e-07 5.2760395e-07 -19.724376 0 819600 -19.724376 -19.724376 -6.5509155e-07 -4.6527666e-07 -4.9406543e-07 -1.0059325e-06 -19.724376 0 819662 -19.724376 -19.724376 1.3736325e-10 1.6300457e-10 1.5730644e-10 9.1778753e-11 -19.724376 0 Loop time of 18.5895 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7240561514 -19.7243757824 -19.7243757824 Force two-norm initial, final = 0.0904833 1.31336e-12 Force max component initial, final = 0.0779964 6.8347e-13 Final line search alpha, max atom move = 1 6.8347e-13 Iterations, force evaluations = 901 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.163 | 18.163 | 18.163 | 0.0 | 97.71 Neigh | 0.066283 | 0.066283 | 0.066283 | 0.0 | 0.36 Comm | 0.09579 | 0.09579 | 0.09579 | 0.0 | 0.52 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 0.01 Other | | 0.2623 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134965 ave 134965 max 134965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134965 Ave neighs/atom = 1163.49 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 : 819662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819662 -19.725271 -19.725271 -1.162682 -9.1312386 8.2858786 -2.6426859 -19.725271 0 819700 -19.725338 -19.725338 -0.33154491 -0.23291175 -0.22918354 -0.53253943 -19.725338 0 819800 -19.725341 -19.725341 0.083339079 0.19234951 0.036586602 0.021081127 -19.725341 0 819900 -19.725342 -19.725342 -0.11840378 0.0029669087 -0.22374843 -0.13442983 -19.725342 0 820000 -19.725342 -19.725342 0.024447847 0.094059927 0.015717017 -0.036433403 -19.725342 0 820100 -19.725343 -19.725343 -0.052706479 -0.066477637 -0.01788012 -0.07376168 -19.725343 0 820200 -19.725343 -19.725343 -0.0028355263 0.0022575228 0.018338809 -0.029102911 -19.725343 0 820300 -19.725343 -19.725343 -0.00025204636 -0.00012714206 0.00014076224 -0.00076975926 -19.725343 0 820400 -19.725343 -19.725343 0.0001026716 -7.7849733e-05 0.00020371341 0.00018215113 -19.725343 0 820500 -19.725343 -19.725343 9.9941009e-07 4.5669085e-07 1.3748412e-06 1.1666982e-06 -19.725343 0 820600 -19.725343 -19.725343 -5.1141964e-08 7.4549052e-09 -2.8238021e-07 1.2149941e-07 -19.725343 0 820700 -19.725343 -19.725343 -1.6049508e-08 -5.9501103e-09 -2.6244563e-08 -1.5953851e-08 -19.725343 0 820737 -19.725343 -19.725343 9.8795519e-10 1.5832251e-09 1.5355623e-09 -1.5492186e-10 -19.725343 0 Loop time of 22.0653 on 1 procs for 1075 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7252706547 -19.7253427921 -19.7253427921 Force two-norm initial, final = 0.0534484 4.0638e-11 Force max component initial, final = 0.0382834 8.45277e-12 Final line search alpha, max atom move = 0.5 4.22639e-12 Iterations, force evaluations = 1075 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.606 | 21.606 | 21.606 | 0.0 | 97.92 Neigh | 0.032728 | 0.032728 | 0.032728 | 0.0 | 0.15 Comm | 0.11173 | 0.11173 | 0.11173 | 0.0 | 0.51 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.0014169 | 0.0014169 | 0.0014169 | 0.0 | 0.01 Other | | 0.313 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134967 ave 134967 max 134967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134967 Ave neighs/atom = 1163.51 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 : 820737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820737 -19.7218 -19.7218 4.0484331 -9.3626427 9.6369824 11.87096 -19.7218 0 820800 -19.721933 -19.721933 -0.024805261 -0.0040548221 -0.017807093 -0.052553868 -19.721933 0 820900 -19.721937 -19.721937 -0.24949807 -0.19289379 -0.19596047 -0.35963995 -19.721937 0 821000 -19.721937 -19.721937 -0.093702448 -0.067768657 -0.085441407 -0.12789728 -19.721937 0 821100 -19.721937 -19.721937 -0.0053716692 -0.0036329288 -0.0032337519 -0.0092483268 -19.721937 0 821200 -19.721937 -19.721937 -0.00045723795 0.0019934066 0.00094329864 -0.0043084191 -19.721937 0 821300 -19.721937 -19.721937 0.0030807622 0.0017338203 0.0044675377 0.0030409286 -19.721937 0 821400 -19.721937 -19.721937 3.5594498e-05 -0.00054826952 -8.6694233e-05 0.00074174724 -19.721937 0 821500 -19.721937 -19.721937 7.9612654e-06 2.5916607e-05 -1.1209691e-05 9.1768804e-06 -19.721937 0 821600 -19.721937 -19.721937 2.352521e-05 7.8544177e-06 1.4334651e-05 4.8386562e-05 -19.721937 0 821667 -19.721937 -19.721937 3.5617163e-06 4.4934919e-06 5.3118401e-06 8.7981686e-07 -19.721937 0 Loop time of 19.0051 on 1 procs for 930 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7217998281 -19.7219370437 -19.7219370437 Force two-norm initial, final = 0.0760291 3.11606e-08 Force max component initial, final = 0.0497682 2.22681e-08 Final line search alpha, max atom move = 1 2.22681e-08 Iterations, force evaluations = 930 1857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.596 | 18.596 | 18.596 | 0.0 | 97.85 Neigh | 0.040182 | 0.040182 | 0.040182 | 0.0 | 0.21 Comm | 0.097806 | 0.097806 | 0.097806 | 0.0 | 0.51 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.01 Other | | 0.2698 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135000 ave 135000 max 135000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135000 Ave neighs/atom = 1163.79 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 : 821667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821667 -19.715286 -19.715286 7.6988067 -8.9221985 9.9979708 22.020648 -19.715286 0 821700 -19.715588 -19.715588 -1.6262289 -4.4910959 -3.3795409 2.9919501 -19.715588 0 821800 -19.71562 -19.71562 -0.10882189 -0.73992301 0.4237757 -0.010318357 -19.71562 0 821900 -19.715621 -19.715621 0.021729852 -0.010722549 0.077453655 -0.0015415492 -19.715621 0 822000 -19.715621 -19.715621 0.00498494 0.01085889 -0.0010583805 0.0051543109 -19.715621 0 822100 -19.715621 -19.715621 0.00082426902 0.0023675388 0.0022048811 -0.0020996128 -19.715621 0 822200 -19.715621 -19.715621 0.00083235539 0.0018194526 -0.00034525691 0.0010228705 -19.715621 0 822300 -19.715621 -19.715621 -0.00025578709 2.9529252e-05 -0.00057860426 -0.00021828625 -19.715621 0 822339 -19.715621 -19.715621 0.00051380456 0.00042981406 0.00086604326 0.00024555637 -19.715621 0 Loop time of 13.8573 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7152856809 -19.7156206396 -19.7156206396 Force two-norm initial, final = 0.109626 4.20257e-06 Force max component initial, final = 0.0923303 3.63146e-06 Final line search alpha, max atom move = 1 3.63146e-06 Iterations, force evaluations = 672 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.522 | 13.522 | 13.522 | 0.0 | 97.58 Neigh | 0.066483 | 0.066483 | 0.066483 | 0.0 | 0.48 Comm | 0.072178 | 0.072178 | 0.072178 | 0.0 | 0.52 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.01 Other | | 0.1952 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134903 ave 134903 max 134903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134903 Ave neighs/atom = 1162.96 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 : 822339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822339 -19.70751 -19.70751 9.5480031 -7.9213691 9.4942754 27.071103 -19.70751 0 822400 -19.707957 -19.707957 -0.47698012 -0.27522829 -0.31834954 -0.83736253 -19.707957 0 822500 -19.70798 -19.70798 -0.34099196 -0.54180352 -0.10952043 -0.37165192 -19.70798 0 822600 -19.707981 -19.707981 -0.016360269 -0.022010809 -0.0078825537 -0.019187446 -19.707981 0 822700 -19.707981 -19.707981 0.024000328 -0.14349101 0.01635764 0.19913435 -19.707981 0 822787 -19.707981 -19.707981 0.00011660906 -0.00071288369 0.00096124639 0.00010146449 -19.707981 0 Loop time of 9.39847 on 1 procs for 448 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7075096666 -19.7079807754 -19.7079807754 Force two-norm initial, final = 0.126729 5.27758e-06 Force max component initial, final = 0.11353 4.03188e-06 Final line search alpha, max atom move = 1 4.03188e-06 Iterations, force evaluations = 448 895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.083 | 9.083 | 9.083 | 0.0 | 96.64 Neigh | 0.13015 | 0.13015 | 0.13015 | 0.0 | 1.38 Comm | 0.052985 | 0.052985 | 0.052985 | 0.0 | 0.56 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.00 Modify | 0.00059104 | 0.00059104 | 0.00059104 | 0.0 | 0.01 Other | | 0.1316 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134839 ave 134839 max 134839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134839 Ave neighs/atom = 1162.41 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 : 822787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822787 -19.699797 -19.699797 9.73373 -6.7248086 8.364449 27.56155 -19.699797 0 822800 -19.700182 -19.700182 1.9063502 1.225529 2.6595879 1.8339336 -19.700182 0 822900 -19.700275 -19.700275 -0.08070716 -0.034126963 -0.40080656 0.19281204 -19.700275 0 823000 -19.700276 -19.700276 -0.056298312 -0.074817938 -0.0065191936 -0.087557804 -19.700276 0 823100 -19.700276 -19.700276 0.041632486 0.018814467 0.033197213 0.072885779 -19.700276 0 823200 -19.700277 -19.700277 0.022813767 0.042701461 0.0030714394 0.022668402 -19.700277 0 823300 -19.700277 -19.700277 -4.9707984e-06 -7.0581298e-05 5.1450777e-05 4.2181253e-06 -19.700277 0 823400 -19.700277 -19.700277 3.7941857e-06 7.1161254e-05 -3.7046275e-05 -2.2732423e-05 -19.700277 0 823491 -19.700277 -19.700277 -3.2273915e-09 1.6363717e-08 -1.7288848e-08 -8.7570435e-09 -19.700277 0 Loop time of 14.5574 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6997970259 -19.7002765582 -19.7002765582 Force two-norm initial, final = 0.126043 6.35419e-10 Force max component initial, final = 0.115618 1.60553e-10 Final line search alpha, max atom move = 0.5 8.02764e-11 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.211 | 14.211 | 14.211 | 0.0 | 97.62 Neigh | 0.064623 | 0.064623 | 0.064623 | 0.0 | 0.44 Comm | 0.075409 | 0.075409 | 0.075409 | 0.0 | 0.52 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.01 Other | | 0.2049 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134859 ave 134859 max 134859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134859 Ave neighs/atom = 1162.58 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823491 -19.692942 -19.692942 8.7942299 -5.474929 6.901208 24.956411 -19.692942 0 823500 -19.693215 -19.693215 0.50081947 2.4137142 0.35002593 -1.2612817 -19.693215 0 823600 -19.693331 -19.693331 0.82084311 1.5041492 0.26191522 0.69646488 -19.693331 0 823700 -19.693335 -19.693335 -0.030493082 -0.038074937 0.061679428 -0.11508374 -19.693335 0 823800 -19.693335 -19.693335 -0.0012374046 -0.0055650801 -9.0801369e-06 0.0018619465 -19.693335 0 823900 -19.693335 -19.693335 0.00032431202 -1.7944361e-06 0.00044547913 0.00052925136 -19.693335 0 824000 -19.693335 -19.693335 1.6723952e-05 6.8093493e-06 1.094888e-05 3.2413626e-05 -19.693335 0 824100 -19.693335 -19.693335 6.4118867e-06 3.8156131e-06 9.7291318e-06 5.6909152e-06 -19.693335 0 824200 -19.693335 -19.693335 -3.6656158e-09 1.7274455e-07 -2.5107391e-07 6.7332522e-08 -19.693335 0 824300 -19.693335 -19.693335 -8.5928604e-08 -7.9587243e-08 -8.3453295e-08 -9.4745273e-08 -19.693335 0 824400 -19.693335 -19.693335 6.7543305e-10 2.4708156e-09 1.0300756e-08 -1.0745273e-08 -19.693335 0 824500 -19.693335 -19.693335 6.5312067e-08 4.3402166e-08 6.5448768e-08 8.7085267e-08 -19.693335 0 824554 -19.693335 -19.693335 -3.2205691e-09 -3.3519455e-08 1.8134728e-08 5.7230202e-09 -19.693335 0 Loop time of 21.7293 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6929423811 -19.6933353508 -19.6933353508 Force two-norm initial, final = 0.112842 1.68476e-10 Force max component initial, final = 0.104718 1.40698e-10 Final line search alpha, max atom move = 1 1.40698e-10 Iterations, force evaluations = 1063 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.231 | 21.231 | 21.231 | 0.0 | 97.71 Neigh | 0.075581 | 0.075581 | 0.075581 | 0.0 | 0.35 Comm | 0.11215 | 0.11215 | 0.11215 | 0.0 | 0.52 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.0014575 | 0.0014575 | 0.0014575 | 0.0 | 0.01 Other | | 0.3082 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134746 ave 134746 max 134746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134746 Ave neighs/atom = 1161.6 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 : 824554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824554 -19.68737 -19.68737 7.2447463 -4.1807223 5.3588688 20.556092 -19.68737 0 824600 -19.687622 -19.687622 -2.1658009 -1.2216526 -5.3227758 0.047025612 -19.687622 0 824700 -19.687638 -19.687638 0.15627111 0.46511335 0.14074552 -0.13704554 -19.687638 0 824800 -19.687639 -19.687639 0.014962642 0.0014797928 0.039867913 0.0035402217 -19.687639 0 824900 -19.687639 -19.687639 0.02046485 -0.027299595 0.073093354 0.015600792 -19.687639 0 825000 -19.687639 -19.687639 -0.00054897623 -0.0058112441 0.0035553748 0.00060894059 -19.687639 0 825100 -19.687639 -19.687639 -5.9532273e-05 -3.2666335e-05 -7.5604369e-05 -7.0326116e-05 -19.687639 0 825200 -19.687639 -19.687639 -6.4725252e-06 -1.4248628e-05 5.6497734e-06 -1.0818721e-05 -19.687639 0 Loop time of 13.3641 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6873696154 -19.6876387308 -19.6876387308 Force two-norm initial, final = 0.0923487 8.50412e-08 Force max component initial, final = 0.0862765 5.98198e-08 Final line search alpha, max atom move = 1 5.98198e-08 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.042 | 13.042 | 13.042 | 0.0 | 97.59 Neigh | 0.061623 | 0.061623 | 0.061623 | 0.0 | 0.46 Comm | 0.069707 | 0.069707 | 0.069707 | 0.0 | 0.52 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.01 Other | | 0.1893 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134749 ave 134749 max 134749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134749 Ave neighs/atom = 1161.63 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 : 825200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825200 -19.683293 -19.683293 5.335748 -2.9343852 3.8006875 15.140942 -19.683293 0 825300 -19.683439 -19.683439 0.27376289 0.50340537 0.41694136 -0.09905806 -19.683439 0 825400 -19.683441 -19.683441 -0.63532122 -0.89674253 -0.81098996 -0.19823117 -19.683441 0 825500 -19.683444 -19.683444 -0.0096925401 -0.04425215 -0.023392048 0.038566578 -19.683444 0 825600 -19.683444 -19.683444 0.010214001 0.0051380293 0.0041673324 0.021336641 -19.683444 0 825700 -19.683444 -19.683444 -0.0008047501 -0.0039655216 -0.0070592697 0.008610541 -19.683444 0 825800 -19.683444 -19.683444 -0.0087903433 -0.01050768 -0.015682868 -0.00018048185 -19.683444 0 825900 -19.683444 -19.683444 -0.0090800427 -0.0085889907 -0.012569356 -0.0060817812 -19.683444 0 826000 -19.683444 -19.683444 0.00028999782 0.00095982781 0.00042571395 -0.00051554829 -19.683444 0 826069 -19.683444 -19.683444 -0.0004523851 -0.00016289105 0.0002047962 -0.0013990604 -19.683444 0 Loop time of 17.6678 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.683293497 -19.6834436976 -19.6834436976 Force two-norm initial, final = 0.0677873 6.18557e-06 Force max component initial, final = 0.0635621 5.8732e-06 Final line search alpha, max atom move = 1 5.8732e-06 Iterations, force evaluations = 869 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.271 | 17.271 | 17.271 | 0.0 | 97.75 Neigh | 0.051311 | 0.051311 | 0.051311 | 0.0 | 0.29 Comm | 0.091676 | 0.091676 | 0.091676 | 0.0 | 0.52 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0011711 | 0.0011711 | 0.0011711 | 0.0 | 0.01 Other | | 0.2523 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134678 ave 134678 max 134678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134678 Ave neighs/atom = 1161.02 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 : 826069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826069 -19.680814 -19.680814 3.2793132 -1.7132078 2.2807048 9.2704427 -19.680814 0 826100 -19.680871 -19.680871 0.40598537 0.47204705 1.4764636 -0.73055456 -19.680871 0 826200 -19.680875 -19.680875 0.044309746 0.015421665 0.093978003 0.023529569 -19.680875 0 826300 -19.680875 -19.680875 0.0047298377 0.025216426 0.0029107874 -0.0139377 -19.680875 0 826400 -19.680875 -19.680875 0.0013872147 -0.001530586 0.0047091968 0.0009830334 -19.680875 0 826500 -19.680875 -19.680875 -0.00074565915 -0.0002658048 -0.00024427378 -0.0017268989 -19.680875 0 826600 -19.680875 -19.680875 0.00019183769 0.0003575222 7.0987523e-05 0.00014700336 -19.680875 0 826700 -19.680875 -19.680875 1.2609603e-06 -1.9027207e-06 -2.394745e-05 2.9633051e-05 -19.680875 0 826789 -19.680875 -19.680875 3.7929829e-07 -2.3339741e-07 -1.1349703e-06 2.5062626e-06 -19.680875 0 Loop time of 14.8324 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6808141874 -19.6808754357 -19.6808754357 Force two-norm initial, final = 0.0414495 1.90828e-08 Force max component initial, final = 0.0389239 1.0523e-08 Final line search alpha, max atom move = 1 1.0523e-08 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.508 | 14.508 | 14.508 | 0.0 | 97.81 Neigh | 0.036589 | 0.036589 | 0.036589 | 0.0 | 0.25 Comm | 0.07581 | 0.07581 | 0.07581 | 0.0 | 0.51 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.01 Other | | 0.211 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134670 ave 134670 max 134670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134670 Ave neighs/atom = 1160.95 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 : 826789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826789 -19.679974 -19.679974 1.1271129 -0.58725978 0.775962 3.1926365 -19.679974 0 826800 -19.679985 -19.679985 -0.37064862 -0.73121991 -0.095463735 -0.28526223 -19.679985 0 826900 -19.679988 -19.679988 0.13257137 0.086675991 0.18818125 0.12285686 -19.679988 0 827000 -19.679988 -19.679988 0.0093454465 -0.0028785213 0.04383188 -0.01291702 -19.679988 0 827100 -19.679988 -19.679988 0.0047146423 -0.0088528766 0.011041729 0.011955075 -19.679988 0 827200 -19.679988 -19.679988 -0.012295138 -0.010736353 -0.016200649 -0.0099484124 -19.679988 0 827300 -19.679988 -19.679988 0.0004385137 0.00010996198 0.00064306636 0.00056251276 -19.679988 0 827400 -19.679988 -19.679988 -9.6112223e-05 -8.6337489e-05 -0.00014852681 -5.347237e-05 -19.679988 0 827500 -19.679988 -19.679988 2.4273642e-08 4.0141912e-07 -3.7313713e-07 4.4538932e-08 -19.679988 0 Loop time of 14.5709 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6799741644 -19.6799880494 -19.6799880494 Force two-norm initial, final = 0.0144833 5.11574e-09 Force max component initial, final = 0.0134063 1.68568e-09 Final line search alpha, max atom move = 0.5 8.42842e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.276 | 14.276 | 14.276 | 0.0 | 97.97 Neigh | 0.013898 | 0.013898 | 0.013898 | 0.0 | 0.10 Comm | 0.072971 | 0.072971 | 0.072971 | 0.0 | 0.50 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.01 Other | | 0.2071 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134662 ave 134662 max 134662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134662 Ave neighs/atom = 1160.88 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 : 827500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827500 -19.680784 -19.680784 -0.95311862 0.5499194 -0.63529166 -2.7739836 -19.680784 0 827600 -19.680796 -19.680796 -0.072793891 -0.09283385 -0.020977598 -0.10457022 -19.680796 0 827700 -19.680796 -19.680796 -0.063540461 -0.021818111 -0.010276483 -0.15852679 -19.680796 0 827800 -19.680796 -19.680796 -0.019311591 -0.03271042 -0.014744229 -0.010480125 -19.680796 0 827900 -19.680796 -19.680796 -0.00030136772 0.00022344143 -0.0012416343 0.00011408966 -19.680796 0 828000 -19.680796 -19.680796 0.0011588047 0.0019578533 0.00055505876 0.00096350212 -19.680796 0 828100 -19.680796 -19.680796 -0.00018721188 -0.0001209806 -0.00022737988 -0.00021327517 -19.680796 0 828200 -19.680796 -19.680796 1.4152731e-06 1.0075878e-06 5.3582396e-07 2.7024076e-06 -19.680796 0 828206 -19.680796 -19.680796 -2.2096904e-09 -1.8709583e-08 2.1831541e-08 -9.7510289e-09 -19.680796 0 Loop time of 14.304 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.680783694 -19.6807961522 -19.6807961522 Force two-norm initial, final = 0.0126354 2.63125e-09 Force max component initial, final = 0.0116487 5.3407e-10 Final line search alpha, max atom move = 0.5 2.67035e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.013 | 14.013 | 14.013 | 0.0 | 97.97 Neigh | 0.013107 | 0.013107 | 0.013107 | 0.0 | 0.09 Comm | 0.072481 | 0.072481 | 0.072481 | 0.0 | 0.51 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.00 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.01 Other | | 0.2039 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134663 ave 134663 max 134663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134663 Ave neighs/atom = 1160.89 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 : 828206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828206 -19.683231 -19.683231 -2.9938583 1.6347526 -2.0617916 -8.554536 -19.683231 0 828300 -19.683286 -19.683286 0.0079541591 0.038967388 0.011681682 -0.026786593 -19.683286 0 828400 -19.683286 -19.683286 -0.0083777553 -0.0041177879 -0.042242209 0.021226731 -19.683286 0 828500 -19.683287 -19.683287 0.0018032838 -0.00042636893 0.0023076053 0.0035286149 -19.683287 0 828562 -19.683287 -19.683287 -0.00182855 0.00069725211 -0.0047048631 -0.0014780388 -19.683287 0 Loop time of 7.40715 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6832306587 -19.683286513 -19.683286513 Force two-norm initial, final = 0.0382529 2.32334e-05 Force max component initial, final = 0.0359218 1.97547e-05 Final line search alpha, max atom move = 1 1.97547e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2184 | 7.2184 | 7.2184 | 0.0 | 97.45 Neigh | 0.043935 | 0.043935 | 0.043935 | 0.0 | 0.59 Comm | 0.039111 | 0.039111 | 0.039111 | 0.0 | 0.53 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.00 Modify | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.01 Other | | 0.1051 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134657 ave 134657 max 134657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134657 Ave neighs/atom = 1160.84 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 : 828562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828562 -19.68727 -19.68727 -4.8771709 2.7286388 -3.4199018 -13.94025 -19.68727 0 828600 -19.687401 -19.687401 -1.5150643 -0.19354163 -2.2031708 -2.1484806 -19.687401 0 828700 -19.687408 -19.687408 -0.09118508 -0.15198576 -0.0086189491 -0.11295053 -19.687408 0 828800 -19.687408 -19.687408 -0.0097352843 0.025559769 -0.053400393 -0.0013652285 -19.687408 0 828900 -19.687408 -19.687408 -0.0025145996 -0.0071212543 0.0033500611 -0.0037726056 -19.687408 0 829000 -19.687408 -19.687408 -0.0024761935 -0.0043927517 3.9271337e-05 -0.0030751001 -19.687408 0 829100 -19.687408 -19.687408 -0.00033444504 -0.00031813393 -0.00056926554 -0.00011593564 -19.687408 0 829200 -19.687408 -19.687408 -2.3274265e-06 3.1218555e-06 -1.1323924e-05 1.219789e-06 -19.687408 0 829300 -19.687408 -19.687408 6.772266e-07 1.5086934e-06 1.0863097e-06 -5.6332332e-07 -19.687408 0 829308 -19.687408 -19.687408 -2.5212725e-07 -9.475907e-07 -5.4260462e-07 7.3381356e-07 -19.687408 0 Loop time of 15.257 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6872697914 -19.6874081365 -19.6874081365 Force two-norm initial, final = 0.0623533 8.00229e-09 Force max component initial, final = 0.0585316 3.97792e-09 Final line search alpha, max atom move = 0.5 1.98896e-09 Iterations, force evaluations = 746 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.919 | 14.919 | 14.919 | 0.0 | 97.78 Neigh | 0.041014 | 0.041014 | 0.041014 | 0.0 | 0.27 Comm | 0.078127 | 0.078127 | 0.078127 | 0.0 | 0.51 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.01 Other | | 0.2177 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134667 ave 134667 max 134667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134667 Ave neighs/atom = 1160.92 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 : 829308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829308 -19.692792 -19.692792 -6.5465724 3.7904247 -4.7533123 -18.67683 -19.692792 0 829400 -19.693037 -19.693037 0.1091717 -0.071951558 0.24918903 0.15027763 -19.693037 0 829500 -19.693039 -19.693039 0.15249434 0.19767729 -0.082105205 0.34191094 -19.693039 0 829600 -19.693039 -19.693039 0.030186626 -0.0041768946 0.061653214 0.033083557 -19.693039 0 829700 -19.693039 -19.693039 0.021796918 0.035592849 0.0056059192 0.024191987 -19.693039 0 829800 -19.69304 -19.69304 0.0088808523 0.0065841289 0.0063401606 0.013718267 -19.69304 0 829900 -19.69304 -19.69304 -0.0020159566 0.0011301674 0.0058964095 -0.013074447 -19.69304 0 830000 -19.69304 -19.69304 -0.00081140265 -0.0010252282 -0.0014333482 2.4368463e-05 -19.69304 0 830014 -19.69304 -19.69304 2.1743979e-06 9.5874797e-07 -3.1146687e-06 8.6791143e-06 -19.69304 0 Loop time of 14.3471 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6927917546 -19.6930395229 -19.6930395229 Force two-norm initial, final = 0.0837834 1.29654e-06 Force max component initial, final = 0.0784069 2.43739e-07 Final line search alpha, max atom move = 0.5 1.21869e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.015 | 14.015 | 14.015 | 0.0 | 97.69 Neigh | 0.05419 | 0.05419 | 0.05419 | 0.0 | 0.38 Comm | 0.07423 | 0.07423 | 0.07423 | 0.0 | 0.52 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.01 Other | | 0.2023 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134690 ave 134690 max 134690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134690 Ave neighs/atom = 1161.12 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 : 830014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830014 -19.699573 -19.699573 -7.8571546 4.9004793 -6.0676896 -22.404253 -19.699573 0 830100 -19.699925 -19.699925 -0.29372913 -0.41826712 -0.16741546 -0.29550481 -19.699925 0 830200 -19.699929 -19.699929 0.2315577 0.11395038 0.37590413 0.2048186 -19.699929 0 830300 -19.69993 -19.69993 0.20904916 0.22757632 0.096318101 0.30325306 -19.69993 0 830400 -19.699934 -19.699934 0.032978078 0.7018066 -0.033338367 -0.569534 -19.699934 0 830500 -19.699934 -19.699934 0.0050281186 0.024537971 0.0041977313 -0.013651346 -19.699934 0 830600 -19.699934 -19.699934 0.0097323118 0.034335401 -0.024635017 0.019496551 -19.699934 0 830700 -19.699934 -19.699934 0.0056202121 -0.0065344927 0.012926013 0.010469116 -19.699934 0 830800 -19.699934 -19.699934 -4.3557526e-05 -0.00014884189 -0.00010785444 0.00012602375 -19.699934 0 830900 -19.699934 -19.699934 5.7194449e-06 2.9806205e-06 1.0710995e-05 3.4667194e-06 -19.699934 0 831000 -19.699934 -19.699934 -1.7162707e-07 -3.0275319e-07 -6.5597161e-08 -1.4653086e-07 -19.699934 0 831070 -19.699934 -19.699934 6.2900944e-11 6.8508739e-11 -5.936011e-10 7.137952e-10 -19.699934 0 Loop time of 21.5353 on 1 procs for 1056 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6995732424 -19.6999342452 -19.6999342452 Force two-norm initial, final = 0.10116 5.41391e-12 Force max component initial, final = 0.094035 2.99605e-12 Final line search alpha, max atom move = 0.5 1.49803e-12 Iterations, force evaluations = 1056 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.05 | 21.05 | 21.05 | 0.0 | 97.75 Neigh | 0.064474 | 0.064474 | 0.064474 | 0.0 | 0.30 Comm | 0.11143 | 0.11143 | 0.11143 | 0.0 | 0.52 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.0013986 | 0.0013986 | 0.0013986 | 0.0 | 0.01 Other | | 0.3076 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134757 ave 134757 max 134757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134757 Ave neighs/atom = 1161.7 Neighbor list builds = 27 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831070 -19.707184 -19.707184 -8.6986466 5.9107538 -7.3100251 -24.696669 -19.707184 0 831100 -19.70758 -19.70758 0.011349198 -0.096735726 -0.54022346 0.67100678 -19.70758 0 831200 -19.707625 -19.707625 0.016068008 0.0072772017 -0.00021818974 0.041145011 -19.707625 0 831300 -19.707625 -19.707625 0.044926895 -0.025014947 0.075839062 0.08395657 -19.707625 0 831400 -19.707625 -19.707625 0.0094331692 -0.0084018769 0.014141835 0.022559549 -19.707625 0 831500 -19.707625 -19.707625 0.012998629 0.0071433948 0.015159461 0.01669303 -19.707625 0 831600 -19.707625 -19.707625 -0.0083789187 -0.012731572 -0.0054314474 -0.0069737369 -19.707625 0 831700 -19.707625 -19.707625 -0.003869222 -0.0080861402 0.0068220914 -0.010343617 -19.707625 0 831800 -19.707625 -19.707625 -0.00019203557 -0.00021206898 -0.00016668741 -0.00019735032 -19.707625 0 831900 -19.707625 -19.707625 -0.00036629808 -0.00014606479 -0.00029901271 -0.00065381675 -19.707625 0 832000 -19.707625 -19.707625 0.00051187397 0.00051436605 0.00063858206 0.00038267382 -19.707625 0 832100 -19.707625 -19.707625 -0.00013923964 -0.00024837127 -0.00026748857 9.8140928e-05 -19.707625 0 832200 -19.707625 -19.707625 9.5935212e-05 0.00020162576 0.00017093016 -8.4750283e-05 -19.707625 0 832300 -19.707625 -19.707625 2.8389638e-05 0.00010351993 6.5422691e-05 -8.3773704e-05 -19.707625 0 832400 -19.707625 -19.707625 1.538912e-07 2.9794223e-06 1.0946444e-06 -3.6123931e-06 -19.707625 0 832478 -19.707625 -19.707625 6.6139545e-10 8.8931125e-09 -6.8319265e-09 -7.6999621e-11 -19.707625 0 Loop time of 28.8246 on 1 procs for 1408 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 = -19.7071835092 -19.7076252441 -19.7076252441 Force two-norm initial, final = 0.11262 2.04962e-10 Force max component initial, final = 0.10363 5.47984e-11 Final line search alpha, max atom move = 0.5 2.73992e-11 Iterations, force evaluations = 1408 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.155 | 28.155 | 28.155 | 0.0 | 97.68 Neigh | 0.10717 | 0.10717 | 0.10717 | 0.0 | 0.37 Comm | 0.14947 | 0.14947 | 0.14947 | 0.0 | 0.52 Output | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.00 Modify | 0.0019124 | 0.0019124 | 0.0019124 | 0.0 | 0.01 Other | | 0.4104 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134877 ave 134877 max 134877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134877 Ave neighs/atom = 1162.73 Neighbor list builds = 45 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832478 -19.714864 -19.714864 -8.5790844 7.0214672 -8.3681064 -24.390614 -19.714864 0 832500 -19.715249 -19.715249 -2.4297528 -7.451449 2.121849 -1.9596584 -19.715249 0 832600 -19.715303 -19.715303 -0.065630222 -0.11012105 0.052926155 -0.13969577 -19.715303 0 832700 -19.715304 -19.715304 -0.043400553 -0.049655766 -0.10214261 0.02159672 -19.715304 0 832800 -19.715304 -19.715304 0.0078748877 -0.00040371477 -0.023993959 0.048022337 -19.715304 0 832900 -19.715304 -19.715304 -0.015113181 -0.039787196 7.2105202e-05 -0.005624452 -19.715304 0 833000 -19.715304 -19.715304 -0.00013434121 0.00086296787 1.3243604e-05 -0.0012792351 -19.715304 0 833100 -19.715304 -19.715304 -8.261004e-05 -0.000149132 -0.00023694754 0.00013824941 -19.715304 0 833181 -19.715304 -19.715304 0.00020827853 0.00015078883 0.00017856172 0.00029548504 -19.715304 0 Loop time of 14.3262 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7148644302 -19.7153039509 -19.7153039509 Force two-norm initial, final = 0.113817 1.93155e-06 Force max component initial, final = 0.102318 1.23963e-06 Final line search alpha, max atom move = 1 1.23963e-06 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.968 | 13.968 | 13.968 | 0.0 | 97.50 Neigh | 0.07777 | 0.07777 | 0.07777 | 0.0 | 0.54 Comm | 0.075628 | 0.075628 | 0.075628 | 0.0 | 0.53 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.0009408 | 0.0009408 | 0.0009408 | 0.0 | 0.01 Other | | 0.2033 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134914 ave 134914 max 134914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134914 Ave neighs/atom = 1163.05 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 : 833181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833181 -19.721411 -19.721411 -7.1327082 8.0494445 -9.0228721 -20.424697 -19.721411 0 833200 -19.721665 -19.721665 -0.16659818 -2.5321053 0.91363532 1.1186754 -19.721665 0 833300 -19.721722 -19.721722 0.74432635 1.5429901 0.33247246 0.35751648 -19.721722 0 833400 -19.721733 -19.721733 -0.0048152544 -0.021882387 0.030638989 -0.023202366 -19.721733 0 833500 -19.721733 -19.721733 -0.00085746283 -0.0097119719 0.14432279 -0.13718321 -19.721733 0 833600 -19.721733 -19.721733 0.016014058 -0.002949871 0.018065046 0.032926998 -19.721733 0 833700 -19.721733 -19.721733 0.00044443196 -0.0014854083 0.00066141683 0.0021572873 -19.721733 0 833800 -19.721733 -19.721733 -1.0870035e-06 -2.0053888e-05 7.1955536e-05 -5.5162659e-05 -19.721733 0 833887 -19.721733 -19.721733 -1.1915162e-07 -2.8254665e-08 4.0987188e-07 -7.3907208e-07 -19.721733 0 Loop time of 14.5413 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.721411482 -19.7217332788 -19.7217332788 Force two-norm initial, final = 0.100949 1.32955e-07 Force max component initial, final = 0.0856583 3.3941e-08 Final line search alpha, max atom move = 0.5 1.69705e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.066 | 14.066 | 14.066 | 0.0 | 96.73 Neigh | 0.18536 | 0.18536 | 0.18536 | 0.0 | 1.27 Comm | 0.081964 | 0.081964 | 0.081964 | 0.0 | 0.56 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.00095868 | 0.00095868 | 0.00095868 | 0.0 | 0.01 Other | | 0.2065 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134922 ave 134922 max 134922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134922 Ave neighs/atom = 1163.12 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833887 -19.725196 -19.725196 -3.9973023 8.8532159 -9.1344815 -11.710641 -19.725196 0 833900 -19.725306 -19.725306 4.2861396 8.245537 2.8173453 1.7955365 -19.725306 0 834000 -19.725333 -19.725333 -0.76054819 -0.32127624 -0.63297542 -1.3273929 -19.725333 0 834100 -19.725334 -19.725334 0.033753904 0.035528908 0.021074191 0.044658612 -19.725334 0 834200 -19.725334 -19.725334 0.012225375 0.027405783 0.0097105865 -0.00044024277 -19.725334 0 834300 -19.725334 -19.725334 0.0043845368 0.014735347 0.03918283 -0.040764567 -19.725334 0 834400 -19.725334 -19.725334 0.0004803729 -0.002679788 0.0004294072 0.0036914995 -19.725334 0 834500 -19.725334 -19.725334 0.00028749225 0.0023327905 -0.0014249379 -4.5375892e-05 -19.725334 0 834593 -19.725334 -19.725334 6.5093096e-08 -3.7104614e-07 -6.2352221e-08 6.2867765e-07 -19.725334 0 Loop time of 14.4464 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7251958245 -19.725334225 -19.725334225 Force two-norm initial, final = 0.0733082 1.48222e-07 Force max component initial, final = 0.0491022 3.23497e-08 Final line search alpha, max atom move = 0.5 1.61749e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.097 | 14.097 | 14.097 | 0.0 | 97.58 Neigh | 0.067145 | 0.067145 | 0.067145 | 0.0 | 0.46 Comm | 0.075949 | 0.075949 | 0.075949 | 0.0 | 0.53 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.01 Other | | 0.2055 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134940 ave 134940 max 134940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134940 Ave neighs/atom = 1163.28 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 834593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834593 -19.724549 -19.724549 1.0080643 9.2068689 -8.415148 2.232472 -19.724549 0 834600 -19.724597 -19.724597 0.20782173 0.51993839 0.48871932 -0.38519251 -19.724597 0 834700 -19.724616 -19.724616 -0.066810756 -0.1680574 -0.019491642 -0.012883228 -19.724616 0 834800 -19.724617 -19.724617 0.044225643 -0.053835499 0.00014108568 0.18637134 -19.724617 0 834900 -19.724617 -19.724617 -0.065963819 -0.023484776 -0.10896255 -0.065444128 -19.724617 0 835000 -19.724619 -19.724619 0.12041585 -0.039982064 0.11301505 0.28821456 -19.724619 0 835100 -19.724619 -19.724619 0.014253044 0.0038962797 0.018374133 0.020488721 -19.724619 0 835200 -19.724619 -19.724619 -0.0024477994 -0.011377493 0.0054575936 -0.0014234984 -19.724619 0 835300 -19.724619 -19.724619 0.00058628742 0.044007546 -0.043834204 0.0015855198 -19.724619 0 835400 -19.724619 -19.724619 0.0018481196 -0.002101077 0.009361455 -0.0017160191 -19.724619 0 835500 -19.724619 -19.724619 -0.00025499328 -0.002806594 0.00082256273 0.0012190514 -19.724619 0 835516 -19.724619 -19.724619 -0.0027492912 -0.0016818695 -0.0028038784 -0.0037621256 -19.724619 0 Loop time of 18.9131 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7245493659 -19.7246192971 -19.7246192971 Force two-norm initial, final = 0.0537017 2.12655e-05 Force max component initial, final = 0.0385994 1.57726e-05 Final line search alpha, max atom move = 1 1.57726e-05 Iterations, force evaluations = 923 1843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.516 | 18.516 | 18.516 | 0.0 | 97.90 Neigh | 0.030473 | 0.030473 | 0.030473 | 0.0 | 0.16 Comm | 0.096359 | 0.096359 | 0.096359 | 0.0 | 0.51 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.00 Modify | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.01 Other | | 0.2688 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134858 ave 134858 max 134858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134858 Ave neighs/atom = 1162.57 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 : 835516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835516 -19.718568 -19.718568 7.1581197 8.7881308 -6.9204256 19.606654 -19.718568 0 835600 -19.718883 -19.718883 -0.083306429 -0.098061384 -0.34081695 0.18895905 -19.718883 0 835700 -19.718889 -19.718889 0.32020865 0.47639401 0.32129587 0.16293606 -19.718889 0 835800 -19.718891 -19.718891 -0.33737055 -0.16907961 -0.344288 -0.49874406 -19.718891 0 835900 -19.718891 -19.718891 -0.015591189 0.0077747387 -0.019768156 -0.034780151 -19.718891 0 836000 -19.718891 -19.718891 -0.0018987531 -0.0021134834 -0.0021606781 -0.0014220978 -19.718891 0 836099 -19.718891 -19.718891 0.00016767649 -0.00026655348 -4.5187534e-05 0.00081477049 -19.718891 0 Loop time of 11.9708 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7185680139 -19.7188912982 -19.7188912982 Force two-norm initial, final = 0.0963679 5.00503e-06 Force max component initial, final = 0.0822023 3.41582e-06 Final line search alpha, max atom move = 1 3.41582e-06 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.689 | 11.689 | 11.689 | 0.0 | 97.65 Neigh | 0.048664 | 0.048664 | 0.048664 | 0.0 | 0.41 Comm | 0.062227 | 0.062227 | 0.062227 | 0.0 | 0.52 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.01 Other | | 0.1696 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134913 ave 134913 max 134913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134913 Ave neighs/atom = 1163.04 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 : 836099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836099 -19.707787 -19.707787 13.057005 7.3717329 -4.9623123 36.761593 -19.707787 0 836100 -19.707827 -19.707827 -7.4654574 -7.2605334 -11.098827 -4.037012 -19.707827 0 836200 -19.708663 -19.708663 0.48019276 0.28356144 0.43232778 0.72468906 -19.708663 0 836300 -19.708674 -19.708674 -0.36362822 -0.47301132 -0.14087538 -0.47699796 -19.708674 0 836400 -19.708675 -19.708675 -0.018997021 -0.025878158 -0.019262298 -0.011850606 -19.708675 0 836500 -19.708675 -19.708675 0.0099960454 -0.0019899126 0.018192134 0.013785915 -19.708675 0 836600 -19.708675 -19.708675 0.0026962625 -0.00090006167 0.0047675681 0.0042212812 -19.708675 0 836700 -19.708675 -19.708675 0.00074797266 -0.00018672096 0.0010990777 0.0013315613 -19.708675 0 836800 -19.708675 -19.708675 0.00023782985 2.5086965e-05 0.00025274913 0.00043565346 -19.708675 0 836811 -19.708675 -19.708675 1.3089505e-06 1.3419257e-06 2.101387e-06 4.8353876e-07 -19.708675 0 Loop time of 14.4565 on 1 procs for 712 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 = -19.7077866053 -19.7086746386 -19.7086746386 Force two-norm initial, final = 0.16155 1.50054e-07 Force max component initial, final = 0.154155 3.68775e-08 Final line search alpha, max atom move = 0.5 1.84387e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.081 | 14.081 | 14.081 | 0.0 | 97.40 Neigh | 0.09132 | 0.09132 | 0.09132 | 0.0 | 0.63 Comm | 0.0775 | 0.0775 | 0.0775 | 0.0 | 0.54 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.01 Other | | 0.2054 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134801 ave 134801 max 134801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134801 Ave neighs/atom = 1162.08 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 : 836811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836811 -19.693948 -19.693948 17.385556 5.2758717 -3.022801 49.903598 -19.693948 0 836900 -19.695402 -19.695402 0.45770927 -0.52327838 0.18271136 1.7136948 -19.695402 0 837000 -19.69544 -19.69544 0.0039046159 -0.00084890655 -0.014141508 0.026704262 -19.69544 0 837100 -19.695441 -19.695441 0.060226345 0.04693139 0.08003438 0.053713266 -19.695441 0 837200 -19.695441 -19.695441 -0.0065457763 -0.04584513 0.0032916548 0.022916146 -19.695441 0 837300 -19.695441 -19.695441 -0.0012219831 0.004151838 -0.00077719396 -0.0070405934 -19.695441 0 837400 -19.695441 -19.695441 -0.00043506397 -0.0023973572 -0.00031919227 0.0014113576 -19.695441 0 837500 -19.695441 -19.695441 -0.00077521793 0.00040481258 -0.0025304238 -0.00020004256 -19.695441 0 837530 -19.695441 -19.695441 0.0013619726 0.0025398763 0.0035682715 -0.00202223 -19.695441 0 Loop time of 14.9657 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6939481225 -19.6954410471 -19.6954410471 Force two-norm initial, final = 0.21472 2.03441e-05 Force max component initial, final = 0.209339 1.49758e-05 Final line search alpha, max atom move = 1 1.49758e-05 Iterations, force evaluations = 719 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.509 | 14.509 | 14.509 | 0.0 | 96.95 Neigh | 0.16332 | 0.16332 | 0.16332 | 0.0 | 1.09 Comm | 0.082233 | 0.082233 | 0.082233 | 0.0 | 0.55 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.01 Other | | 0.2097 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134771 ave 134771 max 134771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134771 Ave neighs/atom = 1161.82 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837530 -19.679033 -19.679033 19.458771 2.8443204 -1.5319118 57.063903 -19.679033 0 837600 -19.680846 -19.680846 -1.1588503 0.089055721 -1.0708529 -2.4947538 -19.680846 0 837700 -19.680889 -19.680889 -0.4739887 -0.83220329 0.093165516 -0.68292834 -19.680889 0 837800 -19.680891 -19.680891 0.025758099 -0.060411157 0.11867976 0.019005695 -19.680891 0 837900 -19.680892 -19.680892 0.041012844 0.060554006 -0.074761993 0.13724652 -19.680892 0 838000 -19.680892 -19.680892 0.012620975 -0.0018800694 0.018330299 0.021412694 -19.680892 0 838100 -19.680892 -19.680892 0.010933574 0.021029388 0.023152047 -0.011380714 -19.680892 0 838200 -19.680892 -19.680892 0.0070734653 0.0042290289 0.0062989677 0.010692399 -19.680892 0 838300 -19.680892 -19.680892 -0.002997463 -0.013018896 -0.0019960782 0.006022585 -19.680892 0 838400 -19.680892 -19.680892 -0.00086417244 -0.00026379404 -0.00096710797 -0.0013616153 -19.680892 0 838500 -19.680892 -19.680892 2.4779414e-06 4.686186e-06 1.3025716e-05 -1.0278078e-05 -19.680892 0 838593 -19.680892 -19.680892 -9.9379456e-07 -9.8776877e-07 -1.0412933e-06 -9.5232163e-07 -19.680892 0 Loop time of 22.0236 on 1 procs for 1063 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 = -19.6790325067 -19.6808921488 -19.6808921488 Force two-norm initial, final = 0.244121 2.13949e-08 Force max component initial, final = 0.239489 4.50639e-09 Final line search alpha, max atom move = 0.5 2.2532e-09 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.437 | 21.437 | 21.437 | 0.0 | 97.33 Neigh | 0.15442 | 0.15442 | 0.15442 | 0.0 | 0.70 Comm | 0.11791 | 0.11791 | 0.11791 | 0.0 | 0.54 Output | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.00 Modify | 0.00144 | 0.00144 | 0.00144 | 0.0 | 0.01 Other | | 0.3128 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134719 ave 134719 max 134719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134719 Ave neighs/atom = 1161.37 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 838593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838593 -19.664489 -19.664489 19.694343 0.80225183 -0.47026001 58.751039 -19.664489 0 838600 -19.66582 -19.66582 3.1771367 1.2827549 0.97258579 7.2760693 -19.66582 0 838700 -19.666377 -19.666377 -0.7814072 0.30673124 -0.26248337 -2.3884695 -19.666377 0 838800 -19.666402 -19.666402 0.21052274 -0.25515836 0.23411428 0.65261231 -19.666402 0 838900 -19.666404 -19.666404 0.052973602 0.058996819 0.025242368 0.074681619 -19.666404 0 839000 -19.666404 -19.666404 0.015898423 -0.037745186 0.097735819 -0.012295365 -19.666404 0 839100 -19.666404 -19.666404 0.011635088 -0.04052133 -0.052921682 0.12834828 -19.666404 0 839200 -19.666404 -19.666404 0.0025413453 0.0072921306 0.02220389 -0.021871985 -19.666404 0 839300 -19.666404 -19.666404 -0.0034298218 -0.0034172158 -0.0035874998 -0.0032847498 -19.666404 0 839400 -19.666404 -19.666404 0.0062374217 0.0092564414 0.010024181 -0.00056835674 -19.666404 0 839456 -19.666404 -19.666404 0.00010716661 0.00018815432 0.00011411876 1.922676e-05 -19.666404 0 Loop time of 17.6216 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6644886358 -19.6664041832 -19.6664041832 Force two-norm initial, final = 0.250977 9.72574e-07 Force max component initial, final = 0.246705 7.90634e-07 Final line search alpha, max atom move = 1 7.90634e-07 Iterations, force evaluations = 863 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.081 | 17.081 | 17.081 | 0.0 | 96.93 Neigh | 0.19103 | 0.19103 | 0.19103 | 0.0 | 1.08 Comm | 0.097961 | 0.097961 | 0.097961 | 0.0 | 0.56 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 0.01 Other | | 0.2497 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134612 ave 134612 max 134612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134612 Ave neighs/atom = 1160.45 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 : 839456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839456 -19.651117 -19.651117 18.576036 -0.77475867 0.12778077 56.375085 -19.651117 0 839500 -19.65277 -19.65277 -4.5581614 -1.4695689 -10.592075 -1.6128404 -19.65277 0 839600 -19.652856 -19.652856 0.30715985 0.31239514 0.11844255 0.49064187 -19.652856 0 839700 -19.652857 -19.652857 0.044233395 -0.10893694 0.070861802 0.17077532 -19.652857 0 839800 -19.652857 -19.652857 0.01626669 0.0061026882 0.020809439 0.021887941 -19.652857 0 839900 -19.652857 -19.652857 0.0031861599 0.0057197332 0.0007715208 0.0030672257 -19.652857 0 840000 -19.652857 -19.652857 -0.013166806 -0.016330711 -0.014526435 -0.0086432724 -19.652857 0 840100 -19.652857 -19.652857 1.1225411e-05 -0.00014918407 0.00070144255 -0.00051858224 -19.652857 0 840200 -19.652857 -19.652857 -9.2941467e-05 -0.00010153988 -7.2619426e-05 -0.00010466509 -19.652857 0 840300 -19.652857 -19.652857 -3.9495886e-07 -1.9884122e-06 -2.6611572e-06 3.4646928e-06 -19.652857 0 840400 -19.652857 -19.652857 1.6359979e-08 2.6657934e-08 2.2821461e-09 2.0139857e-08 -19.652857 0 840500 -19.652857 -19.652857 1.1973808e-08 3.0161377e-08 3.8447346e-09 1.9153126e-09 -19.652857 0 840574 -19.652857 -19.652857 -3.524472e-11 2.2290467e-10 -3.3550881e-10 6.8699723e-12 -19.652857 0 Loop time of 22.6979 on 1 procs for 1118 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.651116807 -19.6528573301 -19.6528573301 Force two-norm initial, final = 0.240841 1.76912e-12 Force max component initial, final = 0.236864 1.41037e-12 Final line search alpha, max atom move = 1 1.41037e-12 Iterations, force evaluations = 1118 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.11 | 22.11 | 22.11 | 0.0 | 97.41 Neigh | 0.14141 | 0.14141 | 0.14141 | 0.0 | 0.62 Comm | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.53 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0014973 | 0.0014973 | 0.0014973 | 0.0 | 0.01 Other | | 0.3228 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134470 ave 134470 max 134470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134470 Ave neighs/atom = 1159.22 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 : 840574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840574 -19.639271 -19.639271 16.719639 -1.783243 0.41473245 51.527428 -19.639271 0 840600 -19.640556 -19.640556 -0.67655307 -11.392029 5.2386638 4.1237055 -19.640556 0 840700 -19.640703 -19.640703 -0.54992113 -1.9503927 0.41077026 -0.11014092 -19.640703 0 840800 -19.64072 -19.64072 0.19058545 0.24627737 0.067795604 0.25768336 -19.64072 0 840900 -19.64072 -19.64072 0.087346956 0.1330833 0.00026556345 0.12869201 -19.64072 0 841000 -19.64072 -19.64072 0.027690195 0.006052557 0.038730373 0.038287655 -19.64072 0 841100 -19.64072 -19.64072 0.0031644811 0.0060827529 0.0027126445 0.00069804594 -19.64072 0 841200 -19.64072 -19.64072 -0.00052072271 -0.00077134086 -0.00028051912 -0.00051030814 -19.64072 0 841300 -19.64072 -19.64072 -2.1060388e-06 -8.27551e-06 -1.9356526e-07 2.150959e-06 -19.64072 0 841309 -19.64072 -19.64072 4.3030547e-06 -1.3531336e-06 -4.4265425e-06 1.868884e-05 -19.64072 0 Loop time of 15.2309 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6392714692 -19.6407204479 -19.6407204479 Force two-norm initial, final = 0.220272 8.2903e-08 Force max component initial, final = 0.216618 7.85648e-08 Final line search alpha, max atom move = 1 7.85648e-08 Iterations, force evaluations = 735 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.751 | 14.751 | 14.751 | 0.0 | 96.85 Neigh | 0.17849 | 0.17849 | 0.17849 | 0.0 | 1.17 Comm | 0.085031 | 0.085031 | 0.085031 | 0.0 | 0.56 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.00 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.01 Other | | 0.2151 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134403 ave 134403 max 134403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134403 Ave neighs/atom = 1158.65 Neighbor list builds = 77 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841309 -19.638187 -19.638187 3.1836298 0.6988463 -1.0316616 9.8837048 -19.638187 0 841400 -19.638245 -19.638245 -0.085951234 0.057174534 -0.75665798 0.44162975 -19.638245 0 841500 -19.638246 -19.638246 0.0061055457 -0.029330512 0.043514349 0.0041328004 -19.638246 0 841600 -19.638246 -19.638246 0.0025122727 -0.0024578484 0.028751874 -0.018757207 -19.638246 0 841700 -19.638246 -19.638246 0.0011499451 0.0014420821 0.001477617 0.00053013623 -19.638246 0 841800 -19.638246 -19.638246 0.0013347055 0.0016536569 0.0016623896 0.00068806998 -19.638246 0 841900 -19.638246 -19.638246 0.0010533842 0.001303035 0.0012531329 0.00060398475 -19.638246 0 842000 -19.638246 -19.638246 0.00097544553 0.0013369343 0.0010096111 0.00057979124 -19.638246 0 842100 -19.638246 -19.638246 -0.00055200181 0.00040466952 -0.0013945755 -0.0006660995 -19.638246 0 842200 -19.638246 -19.638246 -0.00073797195 -0.00093919974 -0.00091824413 -0.00035647197 -19.638246 0 842300 -19.638246 -19.638246 8.8066605e-05 -8.4241649e-07 -0.00028451776 0.00054955999 -19.638246 0 842366 -19.638246 -19.638246 -4.8845497e-07 -1.5067449e-06 5.050285e-07 -4.6364849e-07 -19.638246 0 Loop time of 21.5055 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6381874135 -19.6382458464 -19.6382458464 Force two-norm initial, final = 0.042547 4.88587e-07 Force max component initial, final = 0.0415725 9.73999e-08 Final line search alpha, max atom move = 0.5 4.87e-08 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.072 | 21.072 | 21.072 | 0.0 | 97.98 Neigh | 0.017191 | 0.017191 | 0.017191 | 0.0 | 0.08 Comm | 0.10878 | 0.10878 | 0.10878 | 0.0 | 0.51 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0014234 | 0.0014234 | 0.0014234 | 0.0 | 0.01 Other | | 0.3061 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134386 ave 134386 max 134386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134386 Ave neighs/atom = 1158.5 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 : 842366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842366 -19.626595 -19.626595 14.554937 -2.2300823 0.33260895 45.562283 -19.626595 0 842400 -19.627626 -19.627626 0.42323147 0.48087613 0.36313136 0.42568693 -19.627626 0 842500 -19.62773 -19.62773 0.016057203 0.0099970656 -0.078887488 0.11706203 -19.62773 0 842600 -19.627731 -19.627731 0.089063419 0.20812705 0.010355627 0.048707582 -19.627731 0 842700 -19.627731 -19.627731 0.010476059 0.033081004 -0.13007465 0.12842183 -19.627731 0 842800 -19.627731 -19.627731 0.0031473587 0.0014166716 -0.008060158 0.016085563 -19.627731 0 842900 -19.627731 -19.627731 0.0049283131 0.0055658155 0.0053396396 0.0038794841 -19.627731 0 843000 -19.627731 -19.627731 -0.00032223542 0.00017029364 0.0027789917 -0.0039159916 -19.627731 0 843100 -19.627731 -19.627731 0.00019279601 -2.3242728e-05 0.00034230761 0.00025932314 -19.627731 0 843200 -19.627731 -19.627731 0.0011477832 0.0011450454 0.0012940927 0.0010042115 -19.627731 0 843300 -19.627731 -19.627731 -5.3121856e-05 -3.9975607e-05 -5.0955372e-05 -6.843459e-05 -19.627731 0 843400 -19.627731 -19.627731 1.6412027e-05 6.2986964e-07 -5.2935443e-06 5.3899756e-05 -19.627731 0 843500 -19.627731 -19.627731 1.9338695e-06 1.9168846e-06 2.0538289e-06 1.830895e-06 -19.627731 0 843600 -19.627731 -19.627731 -2.3900132e-06 -2.0418594e-06 -1.7734741e-06 -3.3547061e-06 -19.627731 0 843609 -19.627731 -19.627731 1.6665074e-06 1.6760191e-06 1.6619001e-06 1.6616031e-06 -19.627731 0 Loop time of 25.287 on 1 procs for 1243 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6265954456 -19.6277313836 -19.6277313836 Force two-norm initial, final = 0.194923 1.26732e-08 Force max component initial, final = 0.191664 7.05423e-09 Final line search alpha, max atom move = 1 7.05423e-09 Iterations, force evaluations = 1243 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.668 | 24.668 | 24.668 | 0.0 | 97.55 Neigh | 0.12367 | 0.12367 | 0.12367 | 0.0 | 0.49 Comm | 0.13289 | 0.13289 | 0.13289 | 0.0 | 0.53 Output | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.00 Modify | 0.0016377 | 0.0016377 | 0.0016377 | 0.0 | 0.01 Other | | 0.3599 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134330 ave 134330 max 134330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134330 Ave neighs/atom = 1158.02 Neighbor list builds = 53 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 843609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843609 -19.618064 -19.618064 12.210006 -2.4386883 0.36868138 38.700024 -19.618064 0 843700 -19.618867 -19.618867 -1.0242489 -1.7697642 -1.894128 0.59114542 -19.618867 0 843800 -19.61889 -19.61889 -0.065254607 -0.049826874 -0.22069951 0.074762566 -19.61889 0 843900 -19.618891 -19.618891 0.0049683718 -0.05065147 -0.11740031 0.18295689 -19.618891 0 844000 -19.618892 -19.618892 0.00028536216 0.0024172782 0.00011042211 -0.0016716138 -19.618892 0 844100 -19.618892 -19.618892 0.0015059258 0.011623209 -0.0056222884 -0.0014831435 -19.618892 0 844200 -19.618892 -19.618892 0.0032110527 -0.00096149735 0.0098620923 0.00073256314 -19.618892 0 844300 -19.618892 -19.618892 0.0070048829 0.012604065 -0.00070096344 0.0091115468 -19.618892 0 844400 -19.618892 -19.618892 -0.027383577 -0.032065941 -0.0018079473 -0.048276843 -19.618892 0 844500 -19.618892 -19.618892 0.00013881505 -0.0010083865 0.00050557306 0.00091925859 -19.618892 0 844600 -19.618892 -19.618892 3.6400708e-05 9.0040218e-05 -0.00043859576 0.00045775766 -19.618892 0 844700 -19.618892 -19.618892 -0.00017514608 -1.5520592e-06 -0.00026537432 -0.00025851187 -19.618892 0 844800 -19.618892 -19.618892 -1.07876e-06 -1.014092e-06 -7.3011544e-07 -1.4920725e-06 -19.618892 0 844900 -19.618892 -19.618892 -1.4778623e-06 -2.9211427e-06 -3.1718843e-06 1.6594402e-06 -19.618892 0 844937 -19.618892 -19.618892 2.3293447e-08 3.9118514e-08 2.9139801e-09 2.7847847e-08 -19.618892 0 Loop time of 27.2698 on 1 procs for 1328 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.618063649 -19.6188917643 -19.6188917643 Force two-norm initial, final = 0.165722 2.68206e-10 Force max component initial, final = 0.162875 1.64713e-10 Final line search alpha, max atom move = 1 1.64713e-10 Iterations, force evaluations = 1328 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.622 | 26.622 | 26.622 | 0.0 | 97.63 Neigh | 0.11313 | 0.11313 | 0.11313 | 0.0 | 0.41 Comm | 0.14239 | 0.14239 | 0.14239 | 0.0 | 0.52 Output | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.00 Modify | 0.0018177 | 0.0018177 | 0.0018177 | 0.0 | 0.01 Other | | 0.3897 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134254 ave 134254 max 134254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134254 Ave neighs/atom = 1157.36 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 844937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844937 -19.61111 -19.61111 9.9091395 -2.3388405 0.31707098 31.749188 -19.61111 0 845000 -19.611665 -19.611665 0.54052415 -0.19111956 0.12993881 1.6827532 -19.611665 0 845100 -19.611673 -19.611673 0.1972647 0.38571357 0.051029152 0.15505138 -19.611673 0 845200 -19.611675 -19.611675 0.21917316 0.34619036 0.31375614 -0.0024270318 -19.611675 0 845300 -19.611676 -19.611676 0.027564172 0.023307145 0.045672061 0.013713308 -19.611676 0 845400 -19.611677 -19.611677 -0.035124734 -0.012337666 -0.033776674 -0.059259861 -19.611677 0 845500 -19.611677 -19.611677 -0.026202177 -0.0081146225 -0.032671252 -0.037820657 -19.611677 0 845600 -19.611677 -19.611677 -0.0052976869 -0.00086784971 -0.0094194824 -0.0056057284 -19.611677 0 845700 -19.611677 -19.611677 0.0044466969 0.0018128996 0.0048677167 0.0066594745 -19.611677 0 845800 -19.611677 -19.611677 5.209687e-05 0.00021026655 -6.1737985e-06 -4.7802138e-05 -19.611677 0 845900 -19.611677 -19.611677 -7.9232945e-06 -9.4098807e-08 -1.3706088e-05 -9.9696967e-06 -19.611677 0 845916 -19.611677 -19.611677 7.9977941e-06 4.7194603e-06 7.6897249e-06 1.1584197e-05 -19.611677 0 Loop time of 19.8893 on 1 procs for 979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6111099417 -19.6116770271 -19.6116770271 Force two-norm initial, final = 0.136084 6.96631e-08 Force max component initial, final = 0.133677 4.87744e-08 Final line search alpha, max atom move = 1 4.87744e-08 Iterations, force evaluations = 979 1957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.429 | 19.429 | 19.429 | 0.0 | 97.68 Neigh | 0.070271 | 0.070271 | 0.070271 | 0.0 | 0.35 Comm | 0.10348 | 0.10348 | 0.10348 | 0.0 | 0.52 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.0012956 | 0.0012956 | 0.0012956 | 0.0 | 0.01 Other | | 0.2853 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134262 ave 134262 max 134262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134262 Ave neighs/atom = 1157.43 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845916 -19.605659 -19.605659 7.7662374 -2.0089472 0.27123126 25.036428 -19.605659 0 846000 -19.606013 -19.606013 0.16151743 0.085197246 0.20979501 0.18956002 -19.606013 0 846100 -19.606016 -19.606016 -0.024446332 -0.13979979 0.02247566 0.043985139 -19.606016 0 846200 -19.606016 -19.606016 0.058914566 0.11484652 0.12945387 -0.067556698 -19.606016 0 846300 -19.606017 -19.606017 -0.019443839 -0.006128453 -0.019242453 -0.032960612 -19.606017 0 846400 -19.606017 -19.606017 -0.00090372914 0.0010715687 -0.0013940605 -0.0023886956 -19.606017 0 846500 -19.606017 -19.606017 -0.0025692856 -0.0024807267 -0.0026539723 -0.0025731578 -19.606017 0 846600 -19.606017 -19.606017 -0.00025588586 -0.0035613725 0.0009316185 0.0018620965 -19.606017 0 846673 -19.606017 -19.606017 2.0926623e-05 7.7149959e-05 7.7347426e-05 -9.1717515e-05 -19.606017 0 Loop time of 15.2476 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6056586202 -19.6060170748 -19.6060170748 Force two-norm initial, final = 0.107382 7.58671e-07 Force max component initial, final = 0.105451 3.86306e-07 Final line search alpha, max atom move = 0.5 1.93153e-07 Iterations, force evaluations = 757 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.902 | 14.902 | 14.902 | 0.0 | 97.73 Neigh | 0.047585 | 0.047585 | 0.047585 | 0.0 | 0.31 Comm | 0.079247 | 0.079247 | 0.079247 | 0.0 | 0.52 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.01 Other | | 0.218 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134265 ave 134265 max 134265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134265 Ave neighs/atom = 1157.46 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 : 846673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846673 -19.60164 -19.60164 5.7125426 -1.5914401 0.23151718 18.497551 -19.60164 0 846700 -19.601819 -19.601819 1.4162216 5.6836187 -2.9576717 1.5227178 -19.601819 0 846800 -19.60184 -19.60184 0.18406531 0.27627954 0.18664287 0.089273521 -19.60184 0 846900 -19.60184 -19.60184 0.061413461 0.0035162377 0.050157217 0.13056693 -19.60184 0 847000 -19.60184 -19.60184 -0.0063863115 0.062041452 -0.14002541 0.058825026 -19.60184 0 847100 -19.601841 -19.601841 -0.011678502 -0.014744054 -0.0089180414 -0.01137341 -19.601841 0 847180 -19.601841 -19.601841 5.2079823e-05 0.00014102972 -0.00021862746 0.0002338372 -19.601841 0 Loop time of 10.2049 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6016397224 -19.6018407165 -19.6018407165 Force two-norm initial, final = 0.0793962 3.50599e-06 Force max component initial, final = 0.0779318 9.85181e-07 Final line search alpha, max atom move = 1 9.85181e-07 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9579 | 9.9579 | 9.9579 | 0.0 | 97.58 Neigh | 0.04702 | 0.04702 | 0.04702 | 0.0 | 0.46 Comm | 0.053582 | 0.053582 | 0.053582 | 0.0 | 0.53 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.01 Other | | 0.1455 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134302 ave 134302 max 134302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134302 Ave neighs/atom = 1157.78 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 : 847180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847180 -19.598995 -19.598995 3.7365102 -1.0645709 0.13045708 12.143644 -19.598995 0 847200 -19.599073 -19.599073 -1.7134297 -1.6028513 -0.31341672 -3.2240211 -19.599073 0 847300 -19.599086 -19.599086 -0.093399616 -0.19408521 -0.26499581 0.17888217 -19.599086 0 847400 -19.599086 -19.599086 -0.003695656 0.033393066 -0.04582727 0.0013472367 -19.599086 0 847500 -19.599087 -19.599087 0.11285981 0.2581055 0.15155303 -0.071079097 -19.599087 0 847600 -19.599087 -19.599087 -0.010282687 -0.011347406 -0.010843667 -0.0086569868 -19.599087 0 847700 -19.599087 -19.599087 0.00057132313 0.00071416519 0.0011330458 -0.00013324162 -19.599087 0 847800 -19.599087 -19.599087 -4.5387809e-05 -0.00021667777 -0.00020196453 0.00028247887 -19.599087 0 847900 -19.599087 -19.599087 7.114351e-08 -5.9469841e-07 2.4676817e-06 -1.6595528e-06 -19.599087 0 847906 -19.599087 -19.599087 2.443864e-07 -1.5208814e-07 4.0033227e-07 4.8491508e-07 -19.599087 0 Loop time of 14.6484 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5989950083 -19.5990867599 -19.5990867599 Force two-norm initial, final = 0.0521668 2.75378e-08 Force max component initial, final = 0.0511731 5.50857e-09 Final line search alpha, max atom move = 0.5 2.75428e-09 Iterations, force evaluations = 726 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.328 | 14.328 | 14.328 | 0.0 | 97.81 Neigh | 0.033926 | 0.033926 | 0.033926 | 0.0 | 0.23 Comm | 0.075462 | 0.075462 | 0.075462 | 0.0 | 0.52 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.01 Other | | 0.2096 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134249 ave 134249 max 134249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134249 Ave neighs/atom = 1157.32 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 : 847906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847906 -19.597685 -19.597685 1.8377745 -0.57399443 0.064234437 6.0230834 -19.597685 0 848000 -19.597712 -19.597712 0.079850438 -0.015294035 0.031374291 0.22347106 -19.597712 0 848100 -19.597712 -19.597712 0.0085017697 0.088799421 -0.066490156 0.0031960447 -19.597712 0 848200 -19.597713 -19.597713 0.0093984701 0.038496016 -0.062888302 0.052587696 -19.597713 0 848300 -19.597713 -19.597713 0.0097844227 -0.02284666 0.052637485 -0.0004375563 -19.597713 0 848400 -19.597713 -19.597713 0.0043130619 0.0079312203 0.0036546317 0.0013533337 -19.597713 0 848500 -19.597713 -19.597713 1.5716244e-05 -1.0783103e-05 1.0999956e-05 4.6931879e-05 -19.597713 0 848586 -19.597713 -19.597713 2.2002328e-06 2.8535615e-06 1.1408057e-06 2.6063311e-06 -19.597713 0 Loop time of 13.6515 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5976852443 -19.5977130175 -19.5977130175 Force two-norm initial, final = 0.0259759 2.40331e-08 Force max component initial, final = 0.0253848 1.20275e-08 Final line search alpha, max atom move = 1 1.20275e-08 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.365 | 13.365 | 13.365 | 0.0 | 97.90 Neigh | 0.020271 | 0.020271 | 0.020271 | 0.0 | 0.15 Comm | 0.069906 | 0.069906 | 0.069906 | 0.0 | 0.51 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.01 Other | | 0.1954 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134249 ave 134249 max 134249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134249 Ave neighs/atom = 1157.32 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 : 848586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848586 -19.597691 -19.597691 0.051026911 0.04016286 -0.0041388906 0.11705676 -19.597691 0 848600 -19.597696 -19.597696 0.031119249 0.075079164 -0.02029607 0.038574652 -19.597696 0 848700 -19.597697 -19.597697 -0.00380728 0.00023724563 0.022469592 -0.034128678 -19.597697 0 848800 -19.597698 -19.597698 -0.013140163 -0.0054260771 -0.027708099 -0.0062863123 -19.597698 0 848900 -19.597698 -19.597698 0.0079239135 0.0056684097 0.009309174 0.0087941567 -19.597698 0 849000 -19.597698 -19.597698 0.011109571 0.015777091 0.0054087707 0.012142853 -19.597698 0 849100 -19.597698 -19.597698 -4.0462259e-05 -0.0030009004 0.0030668696 -0.00018735602 -19.597698 0 849200 -19.597698 -19.597698 -0.00043507143 -0.00027318999 -0.00058365909 -0.00044836522 -19.597698 0 849300 -19.597698 -19.597698 2.6823427e-05 -0.00013247939 0.00027426242 -6.1312754e-05 -19.597698 0 849400 -19.597698 -19.597698 2.307526e-05 -6.3203433e-07 4.8811486e-05 2.1046328e-05 -19.597698 0 849500 -19.597698 -19.597698 2.2250592e-05 1.1973349e-05 2.4707802e-05 3.0070627e-05 -19.597698 0 849600 -19.597698 -19.597698 9.2605223e-07 -2.8334644e-07 1.9749171e-06 1.0865861e-06 -19.597698 0 849643 -19.597698 -19.597698 1.1696033e-09 -5.4857096e-08 -1.9726801e-08 7.8092707e-08 -19.597698 0 Loop time of 21.3107 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5976910872 -19.5976975594 -19.5976975594 Force two-norm initial, final = 0.00240905 1.74017e-08 Force max component initial, final = 0.000855693 3.41177e-09 Final line search alpha, max atom move = 0.5 1.70589e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.89 | 20.89 | 20.89 | 0.0 | 98.03 Neigh | 0.004663 | 0.004663 | 0.004663 | 0.0 | 0.02 Comm | 0.10758 | 0.10758 | 0.10758 | 0.0 | 0.50 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0014217 | 0.0014217 | 0.0014217 | 0.0 | 0.01 Other | | 0.3063 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134313 ave 134313 max 134313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134313 Ave neighs/atom = 1157.87 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 : 849643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849643 -19.599014 -19.599014 -1.737234 0.53103686 -0.081185511 -5.6615535 -19.599014 0 849700 -19.599039 -19.599039 -0.0063214307 0.0040634231 -0.0085715835 -0.014456132 -19.599039 0 849800 -19.59904 -19.59904 -0.0077432445 -0.021269041 -0.018978799 0.017018106 -19.59904 0 849900 -19.59904 -19.59904 -0.0046891791 -0.0064102727 -0.0060852219 -0.0015720428 -19.59904 0 850000 -19.59904 -19.59904 -2.4158934e-05 1.1917742e-05 2.5912642e-05 -0.00011030719 -19.59904 0 850100 -19.59904 -19.59904 0.00040542376 -0.00039200582 0.00020654542 0.0014017317 -19.59904 0 850115 -19.59904 -19.59904 0.00023452853 7.3813735e-05 9.2751892e-05 0.00053701998 -19.59904 0 Loop time of 9.6004 on 1 procs for 472 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.59901402 -19.5990400933 -19.5990400933 Force two-norm initial, final = 0.0244173 2.76998e-06 Force max component initial, final = 0.0238628 2.26348e-06 Final line search alpha, max atom move = 1 2.26348e-06 Iterations, force evaluations = 472 941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3981 | 9.3981 | 9.3981 | 0.0 | 97.89 Neigh | 0.016159 | 0.016159 | 0.016159 | 0.0 | 0.17 Comm | 0.048579 | 0.048579 | 0.048579 | 0.0 | 0.51 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.01 Other | | 0.1367 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134288 ave 134288 max 134288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134288 Ave neighs/atom = 1157.66 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 : 850115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850115 -19.601675 -19.601675 -3.5049555 1.0110603 -0.18021237 -11.345714 -19.601675 0 850200 -19.60176 -19.60176 0.022723676 0.040889153 0.029829384 -0.0025475093 -19.60176 0 850300 -19.601761 -19.601761 0.032970381 -0.064519128 0.030116877 0.1333134 -19.601761 0 850400 -19.601761 -19.601761 0.025847282 0.0052440478 0.091695745 -0.019397947 -19.601761 0 850500 -19.601761 -19.601761 0.014519252 -0.0079929147 0.002746313 0.048804357 -19.601761 0 850600 -19.601761 -19.601761 0.0019866932 0.014922496 -0.0047769289 -0.0041854877 -19.601761 0 850700 -19.601761 -19.601761 0.00036194831 -0.00031050261 0.00020944383 0.0011869037 -19.601761 0 850800 -19.601761 -19.601761 9.3596771e-05 0.00014888105 9.9767959e-05 3.2141305e-05 -19.601761 0 850826 -19.601761 -19.601761 -4.2474603e-06 -1.6193035e-05 -1.4902529e-05 1.8353183e-05 -19.601761 0 Loop time of 14.5323 on 1 procs for 711 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 = -19.6016751975 -19.601761304 -19.601761304 Force two-norm initial, final = 0.0487416 1.73889e-07 Force max component initial, final = 0.0478176 7.7351e-08 Final line search alpha, max atom move = 0.5 3.86755e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.189 | 14.189 | 14.189 | 0.0 | 97.64 Neigh | 0.060809 | 0.060809 | 0.060809 | 0.0 | 0.42 Comm | 0.075654 | 0.075654 | 0.075654 | 0.0 | 0.52 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.01 Other | | 0.206 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134268 ave 134268 max 134268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134268 Ave neighs/atom = 1157.48 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 : 850826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850826 -19.605717 -19.605717 -5.2204029 1.4317701 -0.23325277 -16.859726 -19.605717 0 850900 -19.605897 -19.605897 0.046390816 0.037074224 -0.101186 0.20328422 -19.605897 0 851000 -19.6059 -19.6059 0.19862437 0.14811984 0.2773592 0.17039406 -19.6059 0 851100 -19.605901 -19.605901 -0.021036633 0.12744955 -0.26549454 0.074935085 -19.605901 0 851200 -19.605903 -19.605903 0.079863198 0.60817277 -0.029540585 -0.33904259 -19.605903 0 851300 -19.605903 -19.605903 -9.0330981e-05 -0.0046303315 0.0016819082 0.0026774303 -19.605903 0 851400 -19.605903 -19.605903 0.0077980718 0.012891912 0.0022949952 0.0082073077 -19.605903 0 851500 -19.605903 -19.605903 3.9102081e-05 -0.00049128001 0.00068777439 -7.918814e-05 -19.605903 0 851532 -19.605903 -19.605903 -8.152757e-08 1.7236085e-06 -6.1112558e-07 -1.3570656e-06 -19.605903 0 Loop time of 14.259 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6057167667 -19.6059032549 -19.6059032549 Force two-norm initial, final = 0.0723604 2.41873e-07 Force max component initial, final = 0.0710469 4.44037e-08 Final line search alpha, max atom move = 0.5 2.22018e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.885 | 13.885 | 13.885 | 0.0 | 97.38 Neigh | 0.092982 | 0.092982 | 0.092982 | 0.0 | 0.65 Comm | 0.076523 | 0.076523 | 0.076523 | 0.0 | 0.54 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.00093699 | 0.00093699 | 0.00093699 | 0.0 | 0.01 Other | | 0.2034 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134269 ave 134269 max 134269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134269 Ave neighs/atom = 1157.49 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 : 851532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851532 -19.611198 -19.611198 -6.9548345 1.7405365 -0.30150548 -22.303535 -19.611198 0 851600 -19.611519 -19.611519 -0.10877089 -0.17808755 -0.3181515 0.16992637 -19.611519 0 851700 -19.611525 -19.611525 -0.027821612 -0.0153358 -0.07194311 0.0038140732 -19.611525 0 851800 -19.611526 -19.611526 0.14803412 0.26385101 0.12887448 0.051376877 -19.611526 0 851900 -19.611526 -19.611526 0.014001128 0.012411012 0.014333926 0.015258447 -19.611526 0 852000 -19.611526 -19.611526 0.013888675 0.0094333166 0.018177722 0.014054985 -19.611526 0 852100 -19.611526 -19.611526 0.0018213014 0.0040862936 0.0024331163 -0.0010555058 -19.611526 0 852200 -19.611526 -19.611526 0.00023133147 0.0013681788 0.00051984783 -0.0011940322 -19.611526 0 852300 -19.611526 -19.611526 6.2669414e-05 -0.00026015945 0.00028468874 0.00016347895 -19.611526 0 852351 -19.611526 -19.611526 -5.52418e-05 -0.00024877163 -0.00051634374 0.00059938997 -19.611526 0 Loop time of 16.6189 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6111976476 -19.6115259703 -19.6115259703 Force two-norm initial, final = 0.0956469 3.50374e-06 Force max component initial, final = 0.0939673 2.52529e-06 Final line search alpha, max atom move = 1 2.52529e-06 Iterations, force evaluations = 819 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.207 | 16.207 | 16.207 | 0.0 | 97.52 Neigh | 0.083378 | 0.083378 | 0.083378 | 0.0 | 0.50 Comm | 0.088212 | 0.088212 | 0.088212 | 0.0 | 0.53 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.01 Other | | 0.2389 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134317 ave 134317 max 134317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134317 Ave neighs/atom = 1157.91 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 : 852351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852351 -19.618189 -19.618189 -8.6588158 1.9622465 -0.33586914 -27.602825 -19.618189 0 852400 -19.618673 -19.618673 -0.8060958 0.74582291 -3.7022566 0.53814626 -19.618673 0 852500 -19.6187 -19.6187 -0.030964706 -0.0185188 -0.042735229 -0.03164009 -19.6187 0 852600 -19.6187 -19.6187 0.0028908867 -0.012684666 -0.0048104598 0.026167787 -19.6187 0 852700 -19.618701 -19.618701 0.019912702 0.017720647 0.024151196 0.017866262 -19.618701 0 852800 -19.618701 -19.618701 -0.0070977095 -0.032613578 0.0034922436 0.007828206 -19.618701 0 852900 -19.618701 -19.618701 -3.862516e-06 -0.0045499087 0.0018778157 0.0026605054 -19.618701 0 853000 -19.618701 -19.618701 8.8461134e-05 -3.4577819e-06 6.2358137e-05 0.00020648305 -19.618701 0 853100 -19.618701 -19.618701 -0.00017283973 -0.00021591871 2.044576e-05 -0.00032304625 -19.618701 0 853200 -19.618701 -19.618701 -9.3545537e-05 -0.00010582632 -5.5254916e-05 -0.00011955537 -19.618701 0 853300 -19.618701 -19.618701 -2.3389982e-05 -2.946792e-05 -1.5046809e-05 -2.5655218e-05 -19.618701 0 853400 -19.618701 -19.618701 -2.5095111e-05 -3.1282534e-05 -2.6028345e-05 -1.7974453e-05 -19.618701 0 853408 -19.618701 -19.618701 5.2302579e-08 6.5918862e-08 5.1790682e-08 3.9198194e-08 -19.618701 0 Loop time of 21.7751 on 1 procs for 1057 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 = -19.618189063 -19.6187005904 -19.6187005904 Force two-norm initial, final = 0.118295 1.51687e-08 Force max component initial, final = 0.116261 3.70471e-09 Final line search alpha, max atom move = 0.5 1.85235e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.256 | 21.256 | 21.256 | 0.0 | 97.62 Neigh | 0.093688 | 0.093688 | 0.093688 | 0.0 | 0.43 Comm | 0.11371 | 0.11371 | 0.11371 | 0.0 | 0.52 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.0014007 | 0.0014007 | 0.0014007 | 0.0 | 0.01 Other | | 0.3097 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134375 ave 134375 max 134375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134375 Ave neighs/atom = 1158.41 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 : 853408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853408 -19.626763 -19.626763 -10.400189 1.9803353 -0.35993667 -32.820965 -19.626763 0 853500 -19.627488 -19.627488 -0.12349944 -0.18689863 -0.085375985 -0.098223708 -19.627488 0 853600 -19.627498 -19.627498 0.14508568 0.044035423 0.10749218 0.28372943 -19.627498 0 853700 -19.627498 -19.627498 -0.082867999 -0.033855403 -0.018101599 -0.19664699 -19.627498 0 853800 -19.627499 -19.627499 0.0064510975 0.0044452079 0.0080185707 0.0068895139 -19.627499 0 853900 -19.627499 -19.627499 0.0015085037 -0.0018876963 0.00066987596 0.0057433313 -19.627499 0 854000 -19.627499 -19.627499 -0.00089884922 -0.0011319848 -0.0021662957 0.00060173279 -19.627499 0 854100 -19.627499 -19.627499 -0.001244277 -0.0011015953 -0.0020417338 -0.00058950197 -19.627499 0 854200 -19.627499 -19.627499 -1.1112155e-06 -6.5055874e-05 -5.9005315e-05 0.00012072754 -19.627499 0 854300 -19.627499 -19.627499 6.829249e-06 -1.0242141e-05 6.8297693e-06 2.3900119e-05 -19.627499 0 854400 -19.627499 -19.627499 3.4546397e-08 -3.9010136e-08 6.3837284e-08 7.8812042e-08 -19.627499 0 854470 -19.627499 -19.627499 -2.3796629e-10 -8.8693346e-10 4.1008627e-10 -2.3705168e-10 -19.627499 0 Loop time of 21.8409 on 1 procs for 1062 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 = -19.626763159 -19.6274985057 -19.6274985057 Force two-norm initial, final = 0.140535 6.82349e-12 Force max component initial, final = 0.138191 3.73265e-12 Final line search alpha, max atom move = 0.5 1.86633e-12 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.272 | 21.272 | 21.272 | 0.0 | 97.40 Neigh | 0.14 | 0.14 | 0.14 | 0.0 | 0.64 Comm | 0.11623 | 0.11623 | 0.11623 | 0.0 | 0.53 Output | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.00 Modify | 0.0014203 | 0.0014203 | 0.0014203 | 0.0 | 0.01 Other | | 0.3104 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134431 ave 134431 max 134431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134431 Ave neighs/atom = 1158.89 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 : 854470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854470 -19.636976 -19.636976 -12.13527 1.7614387 -0.31746823 -37.849782 -19.636976 0 854500 -19.637824 -19.637824 3.1575839 -1.6334163 4.6230272 6.4831409 -19.637824 0 854600 -19.637969 -19.637969 -0.21682484 -0.17458234 -0.11994494 -0.35594725 -19.637969 0 854700 -19.63797 -19.63797 -0.021727259 0.0079292796 -0.092083246 0.01897219 -19.63797 0 854800 -19.637971 -19.637971 0.0039660972 0.0034212836 0.0010452471 0.007431761 -19.637971 0 854825 -19.637971 -19.637971 3.390031e-07 6.0941177e-06 9.5453242e-06 -1.4622433e-05 -19.637971 0 Loop time of 7.3775 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6369757526 -19.637970511 -19.637970511 Force two-norm initial, final = 0.161913 7.47028e-07 Force max component initial, final = 0.159298 1.61191e-07 Final line search alpha, max atom move = 0.5 8.05953e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0729 | 7.0729 | 7.0729 | 0.0 | 95.87 Neigh | 0.15568 | 0.15568 | 0.15568 | 0.0 | 2.11 Comm | 0.044595 | 0.044595 | 0.044595 | 0.0 | 0.60 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.00 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.01 Other | | 0.1037 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134452 ave 134452 max 134452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134452 Ave neighs/atom = 1159.07 Neighbor list builds = 67 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854825 -19.648836 -19.648836 -13.737916 1.2745065 -0.20863987 -42.279614 -19.648836 0 854900 -19.650057 -19.650057 1.0396718 -0.7810532 2.9456182 0.95445047 -19.650057 0 855000 -19.650104 -19.650104 0.27350136 -0.055418502 0.4474906 0.42843199 -19.650104 0 855100 -19.650106 -19.650106 -0.041559519 0.00902542 -0.096272446 -0.037431531 -19.650106 0 855200 -19.650107 -19.650107 -0.091927945 -0.057642209 0.15924008 -0.37738171 -19.650107 0 855300 -19.650107 -19.650107 -0.04898405 -0.0028447377 -0.054756298 -0.089351114 -19.650107 0 855400 -19.650107 -19.650107 -0.0058895046 -0.0056729692 -0.015840365 0.0038448203 -19.650107 0 855500 -19.650107 -19.650107 -0.00048321409 -0.00094561273 -0.00053638572 3.2356191e-05 -19.650107 0 855600 -19.650107 -19.650107 -9.0245376e-05 -0.00034130371 -0.00043095794 0.00050152552 -19.650107 0 855700 -19.650107 -19.650107 0.00068684025 0.0002529714 7.0022731e-05 0.0017375266 -19.650107 0 855800 -19.650107 -19.650107 5.588285e-05 9.491688e-05 9.9627313e-05 -2.6895644e-05 -19.650107 0 855892 -19.650107 -19.650107 8.0816833e-07 -1.5558935e-06 2.8140897e-06 1.1663088e-06 -19.650107 0 Loop time of 22.0907 on 1 procs for 1067 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 = -19.648836422 -19.6501071744 -19.6501071744 Force two-norm initial, final = 0.180729 4.90344e-08 Force max component initial, final = 0.177856 1.18323e-08 Final line search alpha, max atom move = 0.5 5.91617e-09 Iterations, force evaluations = 1067 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.434 | 21.434 | 21.434 | 0.0 | 97.03 Neigh | 0.22076 | 0.22076 | 0.22076 | 0.0 | 1.00 Comm | 0.1215 | 0.1215 | 0.1215 | 0.0 | 0.55 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0014825 | 0.0014825 | 0.0014825 | 0.0 | 0.01 Other | | 0.3129 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134517 ave 134517 max 134517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134517 Ave neighs/atom = 1159.63 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855892 -19.662234 -19.662234 -15.134851 0.47842167 0.053050909 -45.936024 -19.662234 0 855900 -19.663249 -19.663249 1.1381073 -0.26058743 -0.16421511 3.8391246 -19.663249 0 856000 -19.663734 -19.663734 0.12656854 0.73665485 -0.26988863 -0.087060607 -19.663734 0 856100 -19.663766 -19.663766 -0.016885653 -0.10960887 0.025353396 0.03359851 -19.663766 0 856200 -19.663766 -19.663766 0.0010408515 0.00024124048 0.0039511636 -0.0010698496 -19.663766 0 856273 -19.663766 -19.663766 0.0022430609 0.00070902901 -0.00095268296 0.0069728368 -19.663766 0 Loop time of 7.93421 on 1 procs for 381 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6622336652 -19.6637661276 -19.6637661276 Force two-norm initial, final = 0.196252 3.06655e-05 Force max component initial, final = 0.193134 2.93179e-05 Final line search alpha, max atom move = 1 2.93179e-05 Iterations, force evaluations = 381 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.643 | 7.643 | 7.643 | 0.0 | 96.33 Neigh | 0.13232 | 0.13232 | 0.13232 | 0.0 | 1.67 Comm | 0.046316 | 0.046316 | 0.046316 | 0.0 | 0.58 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 0.01 Other | | 0.1119 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134617 ave 134617 max 134617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134617 Ave neighs/atom = 1160.49 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856273 -19.67685 -19.67685 -16.113629 -0.76383389 0.53533841 -48.112391 -19.67685 0 856300 -19.678438 -19.678438 -2.5408913 -1.422607 -3.4750664 -2.7250005 -19.678438 0 856400 -19.678558 -19.678558 -0.16749998 -0.54292729 0.014112517 0.026314844 -19.678558 0 856500 -19.678565 -19.678565 0.27727168 0.30733757 0.46772777 0.056749691 -19.678565 0 856600 -19.678567 -19.678567 -0.067244562 0.052429967 -0.091827444 -0.16233621 -19.678567 0 856700 -19.678568 -19.678568 0.10069403 0.019248632 0.0095887352 0.27324474 -19.678568 0 856800 -19.678569 -19.678569 0.019995362 0.0081245339 0.025388555 0.026472999 -19.678569 0 856900 -19.678569 -19.678569 0.0029078257 0.0013106423 0.0038749114 0.0035379234 -19.678569 0 856983 -19.678569 -19.678569 0.00021384721 5.7557042e-05 3.0977175e-06 0.00058088687 -19.678569 0 Loop time of 14.5496 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.67684989 -19.6785687355 -19.6785687355 Force two-norm initial, final = 0.205556 3.6867e-06 Force max component initial, final = 0.202169 2.44103e-06 Final line search alpha, max atom move = 1 2.44103e-06 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.075 | 14.075 | 14.075 | 0.0 | 96.74 Neigh | 0.18779 | 0.18779 | 0.18779 | 0.0 | 1.29 Comm | 0.081461 | 0.081461 | 0.081461 | 0.0 | 0.56 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.01 Other | | 0.2042 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134693 ave 134693 max 134693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134693 Ave neighs/atom = 1161.15 Neighbor list builds = 78 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 856983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856983 -19.692017 -19.692017 -16.34404 -2.4345467 1.3829868 -47.980559 -19.692017 0 857000 -19.693501 -19.693501 5.9285747 -2.8930102 4.4731283 16.205606 -19.693501 0 857100 -19.693741 -19.693741 -0.082446043 -0.12635248 -0.096028637 -0.024957014 -19.693741 0 857200 -19.693757 -19.693757 0.23180773 0.4336297 0.071427606 0.1903659 -19.693757 0 857300 -19.693757 -19.693757 -0.10650297 0.0061611716 -0.12022246 -0.20544764 -19.693757 0 857400 -19.693757 -19.693757 0.00066318517 -0.013010495 0.040041689 -0.025041639 -19.693757 0 857500 -19.693757 -19.693757 -0.00014007096 -2.1803432e-05 -0.00050431187 0.00010590241 -19.693757 0 857600 -19.693757 -19.693757 -4.4339656e-05 -4.3820844e-07 0.0001189366 -0.00025151736 -19.693757 0 857700 -19.693757 -19.693757 -5.1176663e-06 -1.3192272e-05 1.7683618e-06 -3.9290887e-06 -19.693757 0 857800 -19.693757 -19.693757 2.7787736e-06 2.2976606e-06 2.3782139e-06 3.6604464e-06 -19.693757 0 857805 -19.693757 -19.693757 -1.2298794e-06 1.2391718e-09 -2.3249413e-06 -1.365936e-06 -19.693757 0 Loop time of 16.796 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6920168821 -19.6937570461 -19.6937570461 Force two-norm initial, final = 0.205276 1.18437e-08 Force max component initial, final = 0.201495 9.75828e-09 Final line search alpha, max atom move = 1 9.75828e-09 Iterations, force evaluations = 822 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.257 | 16.257 | 16.257 | 0.0 | 96.79 Neigh | 0.20552 | 0.20552 | 0.20552 | 0.0 | 1.22 Comm | 0.093993 | 0.093993 | 0.093993 | 0.0 | 0.56 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.00 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.01 Other | | 0.2379 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134807 ave 134807 max 134807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134807 Ave neighs/atom = 1162.13 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 : 857805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857805 -19.706568 -19.706568 -15.38455 -4.5160201 2.6786048 -44.316235 -19.706568 0 857900 -19.708052 -19.708052 -0.35924087 -0.41261831 -0.45970864 -0.20539566 -19.708052 0 858000 -19.708079 -19.708079 0.17263412 0.12988966 0.2099195 0.17809319 -19.708079 0 858100 -19.708079 -19.708079 0.052316268 0.15430371 -0.020013461 0.022658552 -19.708079 0 858200 -19.708079 -19.708079 0.00011378693 -0.00037033999 0.00079427784 -8.2577046e-05 -19.708079 0 858300 -19.708079 -19.708079 -0.0007244219 -0.00043976723 -0.00081186751 -0.00092163095 -19.708079 0 858400 -19.708079 -19.708079 -0.00066308019 -0.00024893143 -0.0011534507 -0.00058685849 -19.708079 0 858500 -19.708079 -19.708079 -5.584064e-06 -6.4195269e-06 -1.0217119e-05 -1.1554568e-07 -19.708079 0 858511 -19.708079 -19.708079 -4.483532e-09 1.6487967e-08 -1.014058e-08 -1.9797983e-08 -19.708079 0 Loop time of 14.4771 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7065684284 -19.708079199 -19.708079199 Force two-norm initial, final = 0.190578 9.02861e-09 Force max component initial, final = 0.185999 1.84509e-09 Final line search alpha, max atom move = 0.5 9.22547e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.061 | 14.061 | 14.061 | 0.0 | 97.12 Neigh | 0.13031 | 0.13031 | 0.13031 | 0.0 | 0.90 Comm | 0.079353 | 0.079353 | 0.079353 | 0.0 | 0.55 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.01 Other | | 0.2055 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134900 ave 134900 max 134900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134900 Ave neighs/atom = 1162.93 Neighbor list builds = 58 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858511 -19.718838 -19.718838 -12.833188 -6.7919268 4.4817372 -36.189373 -19.718838 0 858600 -19.719849 -19.719849 0.29001863 0.33627155 0.26565964 0.26812471 -19.719849 0 858700 -19.719866 -19.719866 -0.037495568 -0.11738739 0.018009256 -0.013108573 -19.719866 0 858800 -19.719867 -19.719867 -0.19207597 -0.23410973 -0.25355726 -0.088560908 -19.719867 0 858900 -19.719869 -19.719869 -0.0029519392 0.011085614 0.07853023 -0.098471662 -19.719869 0 859000 -19.719869 -19.719869 -0.039654974 -0.039113228 -0.029955747 -0.049895947 -19.719869 0 859100 -19.719869 -19.719869 0.0047597553 0.0067586418 0.0011492869 0.0063713374 -19.719869 0 859200 -19.719869 -19.719869 -0.0002918684 -0.00036119363 -0.00031916161 -0.00019524995 -19.719869 0 859300 -19.719869 -19.719869 -7.537132e-05 5.7479587e-06 -7.8382543e-05 -0.00015347938 -19.719869 0 859367 -19.719869 -19.719869 -1.0225566e-06 -7.2934124e-06 2.3259129e-06 1.8998296e-06 -19.719869 0 Loop time of 17.6065 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7188380729 -19.7198686653 -19.7198686653 Force two-norm initial, final = 0.158365 4.39544e-08 Force max component initial, final = 0.151812 3.05824e-08 Final line search alpha, max atom move = 0.5 1.52912e-08 Iterations, force evaluations = 856 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.111 | 17.111 | 17.111 | 0.0 | 97.19 Neigh | 0.15008 | 0.15008 | 0.15008 | 0.0 | 0.85 Comm | 0.095626 | 0.095626 | 0.095626 | 0.0 | 0.54 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.01 Other | | 0.2483 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134988 ave 134988 max 134988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134988 Ave neighs/atom = 1163.69 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 : 859367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859367 -19.727023 -19.727023 -8.5313746 -8.7981883 6.7007578 -23.496693 -19.727023 0 859400 -19.72745 -19.72745 -3.3071268 -4.0243825 -1.2406631 -4.6563347 -19.72745 0 859500 -19.727495 -19.727495 -0.38656639 -0.48589781 -0.11033495 -0.5634664 -19.727495 0 859600 -19.727497 -19.727497 0.046408247 0.089843669 -0.0077511007 0.057132172 -19.727497 0 859700 -19.727497 -19.727497 0.0031770086 0.0017802698 0.005794509 0.0019562469 -19.727497 0 859752 -19.727497 -19.727497 0.0012224211 0.00080643883 0.0016164872 0.0012443371 -19.727497 0 Loop time of 7.92048 on 1 procs for 385 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7270229792 -19.7274967817 -19.7274967817 Force two-norm initial, final = 0.110759 9.80341e-06 Force max component initial, final = 0.0985266 6.77552e-06 Final line search alpha, max atom move = 1 6.77552e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6511 | 7.6511 | 7.6511 | 0.0 | 96.60 Neigh | 0.11208 | 0.11208 | 0.11208 | 0.0 | 1.42 Comm | 0.045267 | 0.045267 | 0.045267 | 0.0 | 0.57 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.01 Other | | 0.1113 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135065 ave 135065 max 135065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135065 Ave neighs/atom = 1164.35 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 : 859752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859752 -19.729984 -19.729984 -3.0011728 -10.069797 8.9168357 -7.8505567 -19.729984 0 859800 -19.730095 -19.730095 0.10544856 -0.092421402 0.044929449 0.36383762 -19.730095 0 859900 -19.730099 -19.730099 0.3425175 0.35057077 0.026842091 0.65013963 -19.730099 0 860000 -19.7301 -19.7301 0.04141607 0.35960274 -0.097690485 -0.13766404 -19.7301 0 860100 -19.730101 -19.730101 0.039379717 -0.057417475 0.11643598 0.059120647 -19.730101 0 860200 -19.730101 -19.730101 -0.0043508309 -0.003702391 -0.0070776013 -0.0022725003 -19.730101 0 860300 -19.730101 -19.730101 0.00035821969 0.00062646135 0.00035348365 9.471406e-05 -19.730101 0 860400 -19.730101 -19.730101 -0.00058861734 -0.00073581202 -0.0011797513 0.00014971133 -19.730101 0 860448 -19.730101 -19.730101 -0.00047491156 0.00085121913 -0.00051772261 -0.0017582312 -19.730101 0 Loop time of 14.3078 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7299841371 -19.7301006963 -19.7301006963 Force two-norm initial, final = 0.0660435 8.48329e-06 Force max component initial, final = 0.042214 7.37089e-06 Final line search alpha, max atom move = 1 7.37089e-06 Iterations, force evaluations = 696 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.991 | 13.991 | 13.991 | 0.0 | 97.79 Neigh | 0.038181 | 0.038181 | 0.038181 | 0.0 | 0.27 Comm | 0.07348 | 0.07348 | 0.07348 | 0.0 | 0.51 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.01 Other | | 0.204 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135011 ave 135011 max 135011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135011 Ave neighs/atom = 1163.89 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 : 860448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860448 -19.727961 -19.727961 2.4223059 -10.381912 10.491495 7.1573352 -19.727961 0 860500 -19.728043 -19.728043 -0.008327922 -0.11118632 0.21278478 -0.12658222 -19.728043 0 860600 -19.728047 -19.728047 0.082364276 0.035766366 0.1298835 0.081442959 -19.728047 0 860700 -19.728047 -19.728047 -0.0067001389 -0.0048055192 -0.023583733 0.0082888352 -19.728047 0 860800 -19.728047 -19.728047 0.00090478384 0.0013424039 0.0014575508 -8.5603195e-05 -19.728047 0 860900 -19.728047 -19.728047 0.0033413407 0.0085821431 0.0025912806 -0.0011494014 -19.728047 0 860951 -19.728047 -19.728047 4.7125658e-05 -0.00035990795 -0.00031725624 0.00081854116 -19.728047 0 Loop time of 10.2632 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.727960809 -19.7280466554 -19.7280466554 Force two-norm initial, final = 0.0693152 4.7623e-06 Force max component initial, final = 0.043978 3.43105e-06 Final line search alpha, max atom move = 1 3.43105e-06 Iterations, force evaluations = 503 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.033 | 10.033 | 10.033 | 0.0 | 97.76 Neigh | 0.032969 | 0.032969 | 0.032969 | 0.0 | 0.32 Comm | 0.052405 | 0.052405 | 0.052405 | 0.0 | 0.51 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.01 Other | | 0.1437 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135053 ave 135053 max 135053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135053 Ave neighs/atom = 1164.25 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860951 -19.722423 -19.722423 6.5256162 -9.8732614 11.042159 18.407951 -19.722423 0 861000 -19.72266 -19.72266 -0.10278363 -0.047921289 -0.055578177 -0.20485142 -19.72266 0 861100 -19.72267 -19.72267 0.14457983 0.031127128 -0.065120702 0.46773305 -19.72267 0 861200 -19.722671 -19.722671 0.14069875 0.11308955 0.10652511 0.2024816 -19.722671 0 861300 -19.722671 -19.722671 0.04600522 0.10641918 0.087305622 -0.055709146 -19.722671 0 861400 -19.722672 -19.722672 -0.0012059458 -0.00065521247 -0.0022703126 -0.00069231221 -19.722672 0 861500 -19.722672 -19.722672 0.00071339064 0.0010583447 0.00029501464 0.00078681257 -19.722672 0 861600 -19.722672 -19.722672 -1.6844294e-06 3.8905425e-06 -4.4582787e-06 -4.4855522e-06 -19.722672 0 861657 -19.722672 -19.722672 -1.1997321e-09 -3.0592831e-10 -2.3761069e-09 -9.1716103e-10 -19.722672 0 Loop time of 14.5257 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7224232578 -19.7226724143 -19.7226724143 Force two-norm initial, final = 0.100277 1.33531e-09 Force max component initial, final = 0.0771669 2.95237e-10 Final line search alpha, max atom move = 0.5 1.47619e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.178 | 14.178 | 14.178 | 0.0 | 97.61 Neigh | 0.063514 | 0.063514 | 0.063514 | 0.0 | 0.44 Comm | 0.076377 | 0.076377 | 0.076377 | 0.0 | 0.53 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.01 Other | | 0.2067 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135061 ave 135061 max 135061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135061 Ave neighs/atom = 1164.32 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 : 861657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861657 -19.715201 -19.715201 8.7730666 -8.7683537 10.571551 24.516002 -19.715201 0 861700 -19.715575 -19.715575 0.19961924 0.2080083 0.20109117 0.18975825 -19.715575 0 861800 -19.715598 -19.715598 0.073556254 0.14260456 0.27268406 -0.19461986 -19.715598 0 861900 -19.715599 -19.715599 -0.081049723 -0.042191287 -0.11157662 -0.089381268 -19.715599 0 862000 -19.715599 -19.715599 -0.0021114128 -0.004178817 -0.0012561539 -0.00089926753 -19.715599 0 862100 -19.715599 -19.715599 0.0041995879 0.004334981 0.0053168306 0.0029469522 -19.715599 0 862200 -19.715599 -19.715599 -0.00020371327 -0.00029651768 -2.2065202e-05 -0.00029255693 -19.715599 0 862300 -19.715599 -19.715599 -0.00025210932 -7.4145281e-06 -0.00091746224 0.0001685488 -19.715599 0 862400 -19.715599 -19.715599 1.2369168e-05 5.8645234e-05 -2.9902571e-05 8.3648412e-06 -19.715599 0 862500 -19.715599 -19.715599 1.8614105e-07 3.035393e-07 5.5254581e-08 1.9962926e-07 -19.715599 0 862600 -19.715599 -19.715599 7.4969766e-07 4.6817731e-07 1.3934992e-06 3.8741644e-07 -19.715599 0 862694 -19.715599 -19.715599 2.656543e-08 6.7186264e-08 1.5644711e-08 -3.1346838e-09 -19.715599 0 Loop time of 21.3712 on 1 procs for 1037 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7152007092 -19.7155985987 -19.7155985987 Force two-norm initial, final = 0.11952 2.92526e-10 Force max component initial, final = 0.10279 2.81818e-10 Final line search alpha, max atom move = 1 2.81818e-10 Iterations, force evaluations = 1037 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.878 | 20.878 | 20.878 | 0.0 | 97.69 Neigh | 0.080431 | 0.080431 | 0.080431 | 0.0 | 0.38 Comm | 0.10973 | 0.10973 | 0.10973 | 0.0 | 0.51 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.001436 | 0.001436 | 0.001436 | 0.0 | 0.01 Other | | 0.3016 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134968 ave 134968 max 134968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134968 Ave neighs/atom = 1163.52 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 : 862694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862694 -19.707759 -19.707759 9.3349276 -7.3543999 9.4102239 25.948959 -19.707759 0 862700 -19.708051 -19.708051 -4.4320918 -14.978907 -2.9191224 4.6017538 -19.708051 0 862800 -19.708191 -19.708191 0.062269394 0.07853465 0.028011144 0.080262387 -19.708191 0 862900 -19.708193 -19.708193 -0.093539985 -0.058400056 -0.17420548 -0.048014423 -19.708193 0 863000 -19.708193 -19.708193 0.0029585817 0.0019042643 0.0035784488 0.0033930319 -19.708193 0 863100 -19.708193 -19.708193 -0.00017891237 -0.00017870925 8.7167903e-05 -0.00044519575 -19.708193 0 863200 -19.708193 -19.708193 -8.5786398e-05 0.00010657778 -3.5358571e-05 -0.00032857841 -19.708193 0 863300 -19.708193 -19.708193 -2.8257102e-06 9.6925778e-06 -9.8890088e-06 -8.2806996e-06 -19.708193 0 863400 -19.708193 -19.708193 -8.5658972e-10 4.6801438e-10 -9.5078301e-09 6.4700466e-09 -19.708193 0 Loop time of 14.566 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7077594726 -19.708192656 -19.708192656 Force two-norm initial, final = 0.12163 1.73979e-09 Force max component initial, final = 0.108824 3.2371e-10 Final line search alpha, max atom move = 0.5 1.61855e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.192 | 14.192 | 14.192 | 0.0 | 97.43 Neigh | 0.090622 | 0.090622 | 0.090622 | 0.0 | 0.62 Comm | 0.077376 | 0.077376 | 0.077376 | 0.0 | 0.53 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.01 Other | | 0.2052 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134940 ave 134940 max 134940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134940 Ave neighs/atom = 1163.28 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863400 -19.701022 -19.701022 8.5924267 -5.943619 7.7787906 23.942109 -19.701022 0 863500 -19.701387 -19.701387 0.15418065 0.7484525 0.74568543 -1.031596 -19.701387 0 863600 -19.701389 -19.701389 -0.082999368 -0.047939429 0.01250117 -0.21355984 -19.701389 0 863700 -19.701389 -19.701389 0.069168922 0.10527205 0.069606355 0.032628358 -19.701389 0 863800 -19.70139 -19.70139 0.020179145 0.0091087808 0.067208247 -0.015779593 -19.70139 0 863900 -19.70139 -19.70139 0.0031528844 -0.0019160374 0.0075055662 0.0038691245 -19.70139 0 864000 -19.70139 -19.70139 0.0010889357 0.00012614899 0.00206874 0.0010719181 -19.70139 0 864078 -19.70139 -19.70139 0.00014927979 -3.5087992e-05 0.00047529241 7.6349655e-06 -19.70139 0 Loop time of 13.8946 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7010216455 -19.7013895934 -19.7013895934 Force two-norm initial, final = 0.110218 2.86347e-06 Force max component initial, final = 0.100434 1.99416e-06 Final line search alpha, max atom move = 1 1.99416e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.538 | 13.538 | 13.538 | 0.0 | 97.43 Neigh | 0.083966 | 0.083966 | 0.083966 | 0.0 | 0.60 Comm | 0.073663 | 0.073663 | 0.073663 | 0.0 | 0.53 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.01 Other | | 0.198 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134819 ave 134819 max 134819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134819 Ave neighs/atom = 1162.23 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864078 -19.695494 -19.695494 7.1440247 -4.5116037 6.0278541 19.915824 -19.695494 0 864100 -19.695712 -19.695712 0.068459478 -0.81202647 -0.026251345 1.0436562 -19.695712 0 864200 -19.695749 -19.695749 0.034405105 0.034558192 0.053300356 0.015356768 -19.695749 0 864300 -19.69575 -19.69575 0.044374316 0.079676341 -0.013153524 0.066600131 -19.69575 0 864400 -19.695751 -19.695751 0.01466951 0.0085277823 0.02299942 0.012481328 -19.695751 0 864500 -19.695751 -19.695751 3.6181895e-05 6.4068567e-05 -0.00073225664 0.00077673375 -19.695751 0 864600 -19.695751 -19.695751 3.1913866e-06 3.1985599e-06 3.0221184e-06 3.3534814e-06 -19.695751 0 864700 -19.695751 -19.695751 -1.7237914e-08 -2.0565062e-08 6.4134013e-08 -9.5282693e-08 -19.695751 0 864800 -19.695751 -19.695751 -1.7070194e-09 -2.62546e-09 -3.7933545e-09 1.2977563e-09 -19.695751 0 864900 -19.695751 -19.695751 -2.9039386e-10 -5.532472e-10 2.2595096e-11 -3.4052947e-10 -19.695751 0 864970 -19.695751 -19.695751 -1.5735394e-11 1.1391968e-10 -5.8726646e-13 -1.605386e-10 -19.695751 0 Loop time of 18.2427 on 1 procs for 892 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6954937919 -19.6957505888 -19.6957505888 Force two-norm initial, final = 0.0907711 8.44933e-13 Force max component initial, final = 0.0835647 6.73583e-13 Final line search alpha, max atom move = 1 6.73583e-13 Iterations, force evaluations = 892 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.819 | 17.819 | 17.819 | 0.0 | 97.68 Neigh | 0.067602 | 0.067602 | 0.067602 | 0.0 | 0.37 Comm | 0.094858 | 0.094858 | 0.094858 | 0.0 | 0.52 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.01 Other | | 0.2593 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134786 ave 134786 max 134786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134786 Ave neighs/atom = 1161.95 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 : 864970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864970 -19.691439 -19.691439 5.2775129 -3.1474981 4.2582896 14.721747 -19.691439 0 865000 -19.691572 -19.691572 -0.6107876 -1.0063357 -0.028998069 -0.79702897 -19.691572 0 865100 -19.691583 -19.691583 0.27119924 0.092916236 0.55684843 0.16383305 -19.691583 0 865200 -19.691583 -19.691583 0.0416472 -0.060096422 0.1238877 0.061150321 -19.691583 0 865300 -19.691583 -19.691583 -0.099116469 -0.044018867 -0.19216844 -0.061162094 -19.691583 0 865400 -19.691583 -19.691583 0.017020944 0.012967578 0.026535185 0.01156007 -19.691583 0 865500 -19.691583 -19.691583 -7.0633534e-05 -0.00015508997 -0.00025572793 0.0001989173 -19.691583 0 865600 -19.691583 -19.691583 0.0018918897 -0.0022583728 0.0088648299 -0.00093078812 -19.691583 0 865700 -19.691583 -19.691583 -0.00013417793 -0.0011521467 0.00093276054 -0.00018314767 -19.691583 0 865800 -19.691583 -19.691583 4.2860172e-05 0.0001034763 -4.6039712e-05 7.1143925e-05 -19.691583 0 865836 -19.691583 -19.691583 5.130038e-05 7.9131572e-05 4.87901e-05 2.5979467e-05 -19.691583 0 Loop time of 17.8051 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6914391433 -19.6915833654 -19.6915833654 Force two-norm initial, final = 0.0667383 4.14401e-07 Force max component initial, final = 0.0617837 3.32163e-07 Final line search alpha, max atom move = 1 3.32163e-07 Iterations, force evaluations = 866 1729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.418 | 17.418 | 17.418 | 0.0 | 97.82 Neigh | 0.040192 | 0.040192 | 0.040192 | 0.0 | 0.23 Comm | 0.091562 | 0.091562 | 0.091562 | 0.0 | 0.51 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.0011959 | 0.0011959 | 0.0011959 | 0.0 | 0.01 Other | | 0.2539 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134726 ave 134726 max 134726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134726 Ave neighs/atom = 1161.43 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 : 865836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865836 -19.688984 -19.688984 3.2184264 -1.8287199 2.5379972 8.9460018 -19.688984 0 865900 -19.68904 -19.68904 -0.29580254 -0.77576359 0.15502023 -0.26666427 -19.68904 0 866000 -19.689043 -19.689043 -0.086259729 -0.064522481 -0.074299222 -0.11995748 -19.689043 0 866100 -19.689043 -19.689043 0.052979853 0.059300961 0.12153401 -0.02189541 -19.689043 0 866200 -19.689043 -19.689043 0.0058860561 0.0092541211 0.0029850044 0.0054190427 -19.689043 0 866300 -19.689043 -19.689043 -0.017215941 -0.0060439936 -0.026806092 -0.018797738 -19.689043 0 866400 -19.689043 -19.689043 0.0026752002 0.0039805676 0.00058276301 0.0034622701 -19.689043 0 866500 -19.689043 -19.689043 -0.003506451 -0.0011951749 -0.0052028726 -0.0041213056 -19.689043 0 866600 -19.689043 -19.689043 0.00024837222 0.00020861844 0.00030643077 0.00023006744 -19.689043 0 866700 -19.689043 -19.689043 -3.5296469e-05 -2.1035866e-05 2.7439042e-05 -0.00011229258 -19.689043 0 866800 -19.689043 -19.689043 1.8982523e-06 -1.5410271e-05 1.9278906e-05 1.8261224e-06 -19.689043 0 866900 -19.689043 -19.689043 7.874232e-07 2.0384335e-06 4.3154825e-08 2.8068129e-07 -19.689043 0 867000 -19.689043 -19.689043 -3.8332178e-08 7.1117932e-09 1.4205771e-07 -2.6416603e-07 -19.689043 0 867100 -19.689043 -19.689043 -4.2361422e-10 3.4479754e-09 6.2897909e-10 -5.3477972e-09 -19.689043 0 867167 -19.689043 -19.689043 -3.3533132e-10 -6.1809205e-10 -1.3536715e-10 -2.5253477e-10 -19.689043 0 Loop time of 27.112 on 1 procs for 1331 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6889844768 -19.6890429265 -19.6890429265 Force two-norm initial, final = 0.0404899 2.99492e-12 Force max component initial, final = 0.0375502 2.59471e-12 Final line search alpha, max atom move = 1 2.59471e-12 Iterations, force evaluations = 1331 2658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.544 | 26.544 | 26.544 | 0.0 | 97.91 Neigh | 0.038035 | 0.038035 | 0.038035 | 0.0 | 0.14 Comm | 0.13837 | 0.13837 | 0.13837 | 0.0 | 0.51 Output | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.00 Modify | 0.0017512 | 0.0017512 | 0.0017512 | 0.0 | 0.01 Other | | 0.3891 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134726 ave 134726 max 134726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134726 Ave neighs/atom = 1161.43 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 : 867167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867167 -19.688185 -19.688185 1.0703465 -0.58576566 0.8375033 2.9593019 -19.688185 0 867200 -19.688197 -19.688197 0.029008063 0.15943747 0.073000831 -0.14541411 -19.688197 0 867300 -19.688198 -19.688198 0.01782477 0.039531259 0.02029027 -0.00634722 -19.688198 0 867400 -19.688198 -19.688198 -0.004038227 -0.005886906 -0.010466788 0.0042390133 -19.688198 0 867500 -19.688198 -19.688198 0.0010853662 0.010600624 0.025205785 -0.032550311 -19.688198 0 867600 -19.688198 -19.688198 -0.00019095214 0.0032243283 -0.0029559109 -0.00084127375 -19.688198 0 867700 -19.688198 -19.688198 0.00031067612 0.0010028169 -0.00049791615 0.00042712758 -19.688198 0 867800 -19.688198 -19.688198 -2.5497429e-05 -1.4091886e-05 -5.1837634e-05 -1.0562767e-05 -19.688198 0 867822 -19.688198 -19.688198 -8.827764e-06 -1.3091383e-05 -1.2893145e-05 -4.987639e-07 -19.688198 0 Loop time of 13.3841 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6881845356 -19.6881976493 -19.6881976493 Force two-norm initial, final = 0.0136139 8.27675e-08 Force max component initial, final = 0.0124227 5.49576e-08 Final line search alpha, max atom move = 1 5.49576e-08 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.106 | 13.106 | 13.106 | 0.0 | 97.92 Neigh | 0.017183 | 0.017183 | 0.017183 | 0.0 | 0.13 Comm | 0.068125 | 0.068125 | 0.068125 | 0.0 | 0.51 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.00 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.01 Other | | 0.1916 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134690 ave 134690 max 134690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134690 Ave neighs/atom = 1161.12 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 : 867822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867822 -19.689053 -19.689053 -1.0125541 0.63318073 -0.78828582 -2.8825574 -19.689053 0 867900 -19.689066 -19.689066 0.014326778 0.015818922 0.013801846 0.013359565 -19.689066 0 868000 -19.689066 -19.689066 -0.011724396 -0.0066931753 -0.025167333 -0.0033126792 -19.689066 0 868100 -19.689066 -19.689066 -0.006560868 0.017077072 -0.010707611 -0.026052065 -19.689066 0 868200 -19.689066 -19.689066 0.033604931 0.002813212 -0.023021695 0.12102328 -19.689066 0 868300 -19.689066 -19.689066 0.020727493 0.031108945 0.016089598 0.014983935 -19.689066 0 868400 -19.689066 -19.689066 -0.0023844698 -0.0066473713 0.017692451 -0.018198489 -19.689066 0 868500 -19.689066 -19.689066 -0.015046025 -0.027493581 -0.0095560542 -0.008088438 -19.689066 0 868600 -19.689066 -19.689066 0.0031383878 0.00026097468 0.0046932983 0.0044608903 -19.689066 0 868700 -19.689066 -19.689066 0.0012615996 0.00076294598 0.0020291574 0.00099269553 -19.689066 0 868800 -19.689066 -19.689066 5.6809651e-05 0.00014796253 7.2188655e-05 -4.9722237e-05 -19.689066 0 868900 -19.689066 -19.689066 -3.7392938e-05 8.5627698e-05 -5.5190603e-05 -0.00014261591 -19.689066 0 869000 -19.689066 -19.689066 1.6998826e-06 2.2767117e-07 -4.0300769e-05 4.5172746e-05 -19.689066 0 869100 -19.689066 -19.689066 1.7578163e-07 2.0750669e-07 2.5655254e-07 6.3285663e-08 -19.689066 0 869143 -19.689066 -19.689066 -8.4859532e-08 -5.8207835e-08 -5.904665e-08 -1.3732411e-07 -19.689066 0 Loop time of 26.6928 on 1 procs for 1321 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6890534677 -19.689066463 -19.689066463 Force two-norm initial, final = 0.0132864 8.2639e-10 Force max component initial, final = 0.0121009 5.76485e-10 Final line search alpha, max atom move = 1 5.76485e-10 Iterations, force evaluations = 1321 2639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.153 | 26.153 | 26.153 | 0.0 | 97.98 Neigh | 0.018397 | 0.018397 | 0.018397 | 0.0 | 0.07 Comm | 0.13518 | 0.13518 | 0.13518 | 0.0 | 0.51 Output | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.00 Modify | 0.0017533 | 0.0017533 | 0.0017533 | 0.0 | 0.01 Other | | 0.3836 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134725 ave 134725 max 134725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134725 Ave neighs/atom = 1161.42 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 : 869143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869143 -19.691573 -19.691573 -3.0545473 1.8249624 -2.371781 -8.6168232 -19.691573 0 869200 -19.691628 -19.691628 0.085468485 0.35945448 -0.037972979 -0.065076046 -19.691628 0 869300 -19.69163 -19.69163 -0.00047481529 -0.018526773 0.02831198 -0.011209653 -19.69163 0 869400 -19.69163 -19.69163 0.017555629 0.039141841 -0.020992331 0.034517377 -19.69163 0 869500 -19.69163 -19.69163 -0.00076460012 -0.0027978489 0.0023082771 -0.0018042286 -19.69163 0 869600 -19.69163 -19.69163 0.00081359129 0.00040273729 0.00099079731 0.0010472393 -19.69163 0 869700 -19.69163 -19.69163 -5.5171353e-05 0.00076437424 -0.00042630935 -0.00050357895 -19.69163 0 869783 -19.69163 -19.69163 -8.1964735e-05 -6.1783741e-05 -0.00011007319 -7.4037276e-05 -19.69163 0 Loop time of 13.1355 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6915729983 -19.6916301985 -19.6916301985 Force two-norm initial, final = 0.0389676 6.24653e-07 Force max component initial, final = 0.036172 4.6203e-07 Final line search alpha, max atom move = 1 4.6203e-07 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.839 | 12.839 | 12.839 | 0.0 | 97.74 Neigh | 0.041113 | 0.041113 | 0.041113 | 0.0 | 0.31 Comm | 0.067607 | 0.067607 | 0.067607 | 0.0 | 0.51 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.01 Other | | 0.1867 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134691 ave 134691 max 134691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134691 Ave neighs/atom = 1161.13 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 : 869783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869783 -19.695681 -19.695681 -4.945374 2.9772993 -3.9395177 -13.873904 -19.695681 0 869800 -19.695796 -19.695796 -0.21844171 1.0932885 2.4490949 -4.1977086 -19.695796 0 869900 -19.695819 -19.695819 0.079890163 0.03548336 0.089419723 0.11476741 -19.695819 0 870000 -19.69582 -19.69582 -0.053821034 -0.17804115 -0.0011434447 0.017721497 -19.69582 0 870100 -19.69582 -19.69582 -0.0012694562 0.0068585121 -0.0021579884 -0.0085088922 -19.69582 0 870200 -19.69582 -19.69582 0.0013334885 -0.0028935707 0.0016227454 0.0052712907 -19.69582 0 870300 -19.69582 -19.69582 -0.0001477375 -0.0053350028 -0.0066183663 0.011510157 -19.69582 0 870400 -19.69582 -19.69582 -0.00095594705 -0.0021472971 -0.0037515074 0.0030309633 -19.69582 0 870500 -19.69582 -19.69582 0.00044337218 0.00073302516 0.00075985994 -0.00016276857 -19.69582 0 870600 -19.69582 -19.69582 -1.7764248e-05 -7.6768247e-06 -2.7049735e-05 -1.8566184e-05 -19.69582 0 870700 -19.69582 -19.69582 2.341859e-07 3.8926718e-07 -1.4709511e-08 3.2800002e-07 -19.69582 0 870800 -19.69582 -19.69582 4.9850267e-09 6.8798557e-08 -3.8250093e-08 -1.5593385e-08 -19.69582 0 870816 -19.69582 -19.69582 1.9926134e-09 8.0318475e-10 2.8735086e-09 2.3011468e-09 -19.69582 0 Loop time of 21.1673 on 1 procs for 1033 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6956806847 -19.6958195781 -19.6958195781 Force two-norm initial, final = 0.0628194 2.12023e-11 Force max component initial, final = 0.0582347 1.20597e-11 Final line search alpha, max atom move = 1 1.20597e-11 Iterations, force evaluations = 1033 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.724 | 20.724 | 20.724 | 0.0 | 97.91 Neigh | 0.031418 | 0.031418 | 0.031418 | 0.0 | 0.15 Comm | 0.1076 | 0.1076 | 0.1076 | 0.0 | 0.51 Output | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.00 Modify | 0.0014262 | 0.0014262 | 0.0014262 | 0.0 | 0.01 Other | | 0.3021 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134746 ave 134746 max 134746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134746 Ave neighs/atom = 1161.6 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 : 870816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870816 -19.701235 -19.701235 -6.5808303 4.1586688 -5.4617025 -18.439457 -19.701235 0 870900 -19.701475 -19.701475 0.015512335 0.14479514 -0.18490467 0.086646534 -19.701475 0 871000 -19.701478 -19.701478 0.060887755 0.18083753 0.060284404 -0.058458668 -19.701478 0 871100 -19.701478 -19.701478 0.009438926 -0.035374498 0.053572843 0.010118434 -19.701478 0 871200 -19.701479 -19.701479 -0.05651138 -0.010880327 -0.072248537 -0.086405277 -19.701479 0 871300 -19.701479 -19.701479 0.0020110153 0.00356683 0.0018760249 0.00059019106 -19.701479 0 871400 -19.701479 -19.701479 0.000954855 -0.0017153959 0.0044691948 0.00011076614 -19.701479 0 871500 -19.701479 -19.701479 -9.2667051e-05 0.00058012801 4.5115948e-06 -0.00086264076 -19.701479 0 871600 -19.701479 -19.701479 -3.1979059e-06 -7.5388853e-05 0.0001714943 -0.00010569916 -19.701479 0 871623 -19.701479 -19.701479 2.3002331e-05 0.00013405695 0.00044310262 -0.00050815258 -19.701479 0 Loop time of 16.5448 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7012351073 -19.7014787376 -19.7014787376 Force two-norm initial, final = 0.0838828 2.89539e-06 Force max component initial, final = 0.0773862 2.13267e-06 Final line search alpha, max atom move = 1 2.13267e-06 Iterations, force evaluations = 807 1611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.16 | 16.16 | 16.16 | 0.0 | 97.67 Neigh | 0.061477 | 0.061477 | 0.061477 | 0.0 | 0.37 Comm | 0.086109 | 0.086109 | 0.086109 | 0.0 | 0.52 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.01 Other | | 0.2361 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 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 : 871623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871623 -19.707954 -19.707954 -7.7972915 5.387273 -6.9677396 -21.811408 -19.707954 0 871700 -19.708293 -19.708293 -0.12665823 0.01763817 0.11604852 -0.51366138 -19.708293 0 871800 -19.708299 -19.708299 0.051664464 0.0082240367 0.11857411 0.02819525 -19.708299 0 871900 -19.708299 -19.708299 0.027109263 0.02621889 0.041248057 0.013860844 -19.708299 0 872000 -19.708299 -19.708299 -0.0012354434 -0.005191959 -0.0043262357 0.0058118645 -19.708299 0 872100 -19.708299 -19.708299 1.0842607e-05 1.0587904e-05 1.2122816e-05 9.8171023e-06 -19.708299 0 872200 -19.708299 -19.708299 -5.4054961e-08 1.1603931e-07 -1.8938687e-07 -8.8817329e-08 -19.708299 0 872210 -19.708299 -19.708299 -6.4197532e-08 -1.9904909e-07 1.128535e-07 -1.0639701e-07 -19.708299 0 Loop time of 11.9801 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7079539361 -19.7082991137 -19.7082991137 Force two-norm initial, final = 0.100237 1.1172e-09 Force max component initial, final = 0.0915185 8.34902e-10 Final line search alpha, max atom move = 1 8.34902e-10 Iterations, force evaluations = 587 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.659 | 11.659 | 11.659 | 0.0 | 97.32 Neigh | 0.084387 | 0.084387 | 0.084387 | 0.0 | 0.70 Comm | 0.06463 | 0.06463 | 0.06463 | 0.0 | 0.54 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.01 Other | | 0.1708 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134781 ave 134781 max 134781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134781 Ave neighs/atom = 1161.91 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 : 872210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872210 -19.715315 -19.715315 -8.3749847 6.6188675 -8.3438116 -23.40001 -19.715315 0 872300 -19.715715 -19.715715 -0.059955035 -0.048560179 -0.072423317 -0.058881608 -19.715715 0 872400 -19.715717 -19.715717 -0.45432233 -0.3713761 -0.49720042 -0.49439047 -19.715717 0 872500 -19.715718 -19.715718 -0.016939204 -0.010255591 0.073178319 -0.11374034 -19.715718 0 872600 -19.715718 -19.715718 -0.0035768778 -0.012022025 -0.0022476244 0.0035390162 -19.715718 0 872700 -19.715718 -19.715718 0.0030789002 0.0035321164 0.0026866878 0.0030178964 -19.715718 0 872800 -19.715718 -19.715718 -0.00079949659 0.00045391009 -0.00080064337 -0.0020517565 -19.715718 0 872900 -19.715718 -19.715718 -1.0999586e-06 -6.9162679e-06 -1.0951592e-06 4.7115512e-06 -19.715718 0 872921 -19.715718 -19.715718 8.4618251e-09 -2.5519635e-06 1.6994375e-06 8.7791146e-07 -19.715718 0 Loop time of 14.6519 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7153150263 -19.7157179293 -19.7157179293 Force two-norm initial, final = 0.109485 1.83513e-08 Force max component initial, final = 0.0981602 1.07009e-08 Final line search alpha, max atom move = 0.5 5.35044e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.282 | 14.282 | 14.282 | 0.0 | 97.48 Neigh | 0.084433 | 0.084433 | 0.084433 | 0.0 | 0.58 Comm | 0.077222 | 0.077222 | 0.077222 | 0.0 | 0.53 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.01 Other | | 0.2068 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134905 ave 134905 max 134905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134905 Ave neighs/atom = 1162.97 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 : 872921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872921 -19.722423 -19.722423 -7.8970612 7.9378046 -9.4609824 -22.168006 -19.722423 0 873000 -19.722789 -19.722789 0.24983761 0.6608733 -0.6508466 0.73948613 -19.722789 0 873100 -19.722791 -19.722791 -0.028724219 0.037130801 -0.17014849 0.046845035 -19.722791 0 873200 -19.722792 -19.722792 0.0086713175 0.021333199 -0.14848866 0.15316941 -19.722792 0 873300 -19.722793 -19.722793 -0.099295239 -0.14248123 -0.022701071 -0.13270342 -19.722793 0 873400 -19.722794 -19.722794 -0.01067571 -0.020104888 -0.018029109 0.0061068664 -19.722794 0 873500 -19.722794 -19.722794 -0.0050591505 -0.0072955081 -0.0052464865 -0.0026354569 -19.722794 0 873600 -19.722794 -19.722794 -0.00037159702 -0.00051984714 -0.00050684648 -8.8097445e-05 -19.722794 0 873627 -19.722794 -19.722794 -8.1916616e-07 -1.033889e-06 -1.4612322e-06 3.7622745e-08 -19.722794 0 Loop time of 14.4043 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7224234433 -19.7227935042 -19.7227935042 Force two-norm initial, final = 0.10794 2.2252e-07 Force max component initial, final = 0.0929681 5.543e-08 Final line search alpha, max atom move = 0.5 2.7715e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.057 | 14.057 | 14.057 | 0.0 | 97.59 Neigh | 0.065282 | 0.065282 | 0.065282 | 0.0 | 0.45 Comm | 0.075782 | 0.075782 | 0.075782 | 0.0 | 0.53 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.01 Other | | 0.2052 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134950 ave 134950 max 134950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134950 Ave neighs/atom = 1163.36 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 : 873627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873627 -19.727923 -19.727923 -5.9871669 9.1172296 -10.170149 -16.908581 -19.727923 0 873700 -19.728139 -19.728139 0.2519428 -0.48500237 0.59543789 0.64539287 -19.728139 0 873800 -19.728151 -19.728151 -0.0058214572 0.32301148 -0.26627233 -0.074203522 -19.728151 0 873900 -19.728155 -19.728155 -0.057456354 -0.048623213 0.0092914986 -0.13303735 -19.728155 0 874000 -19.728155 -19.728155 0.027820019 0.017035361 0.023442446 0.042982249 -19.728155 0 874100 -19.728156 -19.728156 0.0095476726 -0.12203318 0.063076426 0.087599767 -19.728156 0 874200 -19.728156 -19.728156 0.04179144 0.061079579 0.040962466 0.023332275 -19.728156 0 874300 -19.728156 -19.728156 0.033759197 0.029620503 0.039634152 0.032022937 -19.728156 0 874400 -19.728156 -19.728156 0.0099429257 -0.0079812944 0.025769936 0.012040136 -19.728156 0 874500 -19.728156 -19.728156 -0.00031523484 -0.0069723018 0.012672442 -0.0066458444 -19.728156 0 874600 -19.728156 -19.728156 -0.00013083031 0.0043326975 0.0005030535 -0.0052282419 -19.728156 0 874700 -19.728156 -19.728156 -0.00081567926 -0.001461726 0.00092749563 -0.0019128074 -19.728156 0 874800 -19.728156 -19.728156 -0.00033213974 -0.00019953803 -0.0010607476 0.00026386646 -19.728156 0 874900 -19.728156 -19.728156 0.0012988085 0.00049506315 0.0017789195 0.0016224427 -19.728156 0 875000 -19.728156 -19.728156 1.3761558e-06 0.00017925708 5.6946672e-05 -0.00023207528 -19.728156 0 875038 -19.728156 -19.728156 -2.5941076e-07 -3.7558303e-06 -9.9441588e-07 3.9720139e-06 -19.728156 0 Loop time of 28.9881 on 1 procs for 1411 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 = -19.7279225513 -19.7281556389 -19.7281556389 Force two-norm initial, final = 0.092241 3.25099e-07 Force max component initial, final = 0.0708943 9.34947e-08 Final line search alpha, max atom move = 0.5 4.67474e-08 Iterations, force evaluations = 1411 2820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.311 | 28.311 | 28.311 | 0.0 | 97.67 Neigh | 0.11122 | 0.11122 | 0.11122 | 0.0 | 0.38 Comm | 0.1511 | 0.1511 | 0.1511 | 0.0 | 0.52 Output | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.00 Modify | 0.0019133 | 0.0019133 | 0.0019133 | 0.0 | 0.01 Other | | 0.412 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134966 ave 134966 max 134966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134966 Ave neighs/atom = 1163.5 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875038 -19.730099 -19.730099 -2.2225322 10.062692 -10.114597 -6.6156914 -19.730099 0 875100 -19.730176 -19.730176 -0.12691182 -0.056846443 -0.13247884 -0.19141017 -19.730176 0 875200 -19.73018 -19.73018 -0.016931406 0.10807257 -0.0083834646 -0.15048333 -19.73018 0 875300 -19.73018 -19.73018 -0.031456592 0.015667775 -0.031309943 -0.078727608 -19.73018 0 875400 -19.73018 -19.73018 0.00041005138 0.0030901486 -0.0019313613 7.1366843e-05 -19.73018 0 875500 -19.73018 -19.73018 -0.0018212938 -0.0089540439 0.0063062287 -0.0028160661 -19.73018 0 875600 -19.73018 -19.73018 -0.0011538571 -0.001990757 -0.0023117456 0.00084093115 -19.73018 0 875664 -19.73018 -19.73018 -0.00028968818 -0.00034819325 -0.00049893061 -2.1940681e-05 -19.73018 0 Loop time of 12.595 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7300988107 -19.7301802145 -19.7301802145 Force two-norm initial, final = 0.0664265 2.55904e-06 Force max component initial, final = 0.042401 2.09183e-06 Final line search alpha, max atom move = 1 2.09183e-06 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.324 | 12.324 | 12.324 | 0.0 | 97.85 Neigh | 0.026087 | 0.026087 | 0.026087 | 0.0 | 0.21 Comm | 0.064642 | 0.064642 | 0.064642 | 0.0 | 0.51 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.01 Other | | 0.1792 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134908 ave 134908 max 134908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134908 Ave neighs/atom = 1163 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 : 875664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875664 -19.727409 -19.727409 3.3304759 10.427375 -9.1805439 8.7445967 -19.727409 0 875700 -19.727522 -19.727522 -0.023664375 0.035099426 -0.02340072 -0.082691829 -19.727522 0 875800 -19.727532 -19.727532 0.040660196 0.019487907 0.13768043 -0.035187749 -19.727532 0 875900 -19.727533 -19.727533 0.078117389 0.066481677 0.085154659 0.082715831 -19.727533 0 876000 -19.727533 -19.727533 -0.01809393 -0.014734575 0.0098441663 -0.049391381 -19.727533 0 876100 -19.727534 -19.727534 -0.01788235 -0.083218325 0.0027320364 0.026839239 -19.727534 0 876200 -19.727534 -19.727534 -0.0043516263 5.2543531e-05 -0.0070112779 -0.0060961444 -19.727534 0 876300 -19.727534 -19.727534 -0.027480454 -0.016383956 -0.049347603 -0.016709802 -19.727534 0 876400 -19.727534 -19.727534 -0.0093272258 -0.0041835018 -0.0028575539 -0.020940622 -19.727534 0 876500 -19.727534 -19.727534 -0.00056817571 -0.00029970136 0.00053297706 -0.0019378028 -19.727534 0 876600 -19.727534 -19.727534 -0.00092967433 6.6388289e-05 0.0008355001 -0.0036909114 -19.727534 0 876683 -19.727534 -19.727534 0.0013531352 0.00067256402 0.000595764 0.0027910777 -19.727534 0 Loop time of 21.1275 on 1 procs for 1019 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7274085983 -19.7275336385 -19.7275336385 Force two-norm initial, final = 0.0696673 1.23926e-05 Force max component initial, final = 0.0437094 1.16994e-05 Final line search alpha, max atom move = 1 1.16994e-05 Iterations, force evaluations = 1019 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.679 | 20.679 | 20.679 | 0.0 | 97.88 Neigh | 0.040559 | 0.040559 | 0.040559 | 0.0 | 0.19 Comm | 0.10722 | 0.10722 | 0.10722 | 0.0 | 0.51 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.00 Modify | 0.0013874 | 0.0013874 | 0.0013874 | 0.0 | 0.01 Other | | 0.2994 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134910 ave 134910 max 134910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134910 Ave neighs/atom = 1163.02 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 : 876683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876683 -19.719336 -19.719336 9.6515934 9.8278487 -7.4403098 26.567241 -19.719336 0 876700 -19.719757 -19.719757 -3.862917 -2.6152545 -2.427493 -6.5460034 -19.719757 0 876800 -19.719858 -19.719858 0.036249031 0.055720461 0.0075007309 0.045525902 -19.719858 0 876900 -19.719861 -19.719861 -0.06519765 -0.13770892 0.081275604 -0.13915964 -19.719861 0 877000 -19.719861 -19.719861 -0.053370625 0.008693392 -0.13012419 -0.038681074 -19.719861 0 877100 -19.719861 -19.719861 -0.02473383 -0.015705358 -0.030304145 -0.028191987 -19.719861 0 877200 -19.719861 -19.719861 -0.016949423 -0.02554477 -0.016749112 -0.0085543882 -19.719861 0 877300 -19.719861 -19.719861 0.011831611 0.0032161571 0.01325802 0.019020656 -19.719861 0 877400 -19.719861 -19.719861 -0.0010513876 -0.0017749158 -0.00035325009 -0.0010259968 -19.719861 0 877500 -19.719861 -19.719861 0.00021321911 -0.00021454778 0.00012885476 0.00072535035 -19.719861 0 877529 -19.719861 -19.719861 -7.3584806e-05 -0.00028592399 0.00021147541 -0.00014630583 -19.719861 0 Loop time of 17.2243 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7193362483 -19.7198609478 -19.7198609478 Force two-norm initial, final = 0.124982 1.63233e-06 Force max component initial, final = 0.111374 1.19885e-06 Final line search alpha, max atom move = 1 1.19885e-06 Iterations, force evaluations = 846 1691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.821 | 16.821 | 16.821 | 0.0 | 97.66 Neigh | 0.067612 | 0.067612 | 0.067612 | 0.0 | 0.39 Comm | 0.089224 | 0.089224 | 0.089224 | 0.0 | 0.52 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.01 Other | | 0.245 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134889 ave 134889 max 134889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134889 Ave neighs/atom = 1162.84 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 : 877529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877529 -19.706862 -19.706862 15.272008 8.1274066 -5.3291336 43.017751 -19.706862 0 877600 -19.708002 -19.708002 0.25538767 0.22307812 0.42724737 0.11583751 -19.708002 0 877700 -19.708033 -19.708033 0.20177749 0.23791234 0.02534354 0.34207659 -19.708033 0 877800 -19.708033 -19.708033 -0.13068626 -0.074649122 -0.11449468 -0.20291498 -19.708033 0 877900 -19.708035 -19.708035 -0.038462433 0.0028152671 -0.041273029 -0.076929536 -19.708035 0 878000 -19.708035 -19.708035 0.005542489 0.003914768 0.0065471842 0.0061655147 -19.708035 0 878100 -19.708035 -19.708035 -0.00074126353 0.0018770754 -0.00098981607 -0.0031110499 -19.708035 0 878115 -19.708035 -19.708035 -0.00010452537 0.00025692143 -0.00097842209 0.00040792455 -19.708035 0 Loop time of 12.0334 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7068615638 -19.7080349733 -19.7080349733 Force two-norm initial, final = 0.188328 4.82687e-06 Force max component initial, final = 0.180384 4.10476e-06 Final line search alpha, max atom move = 1 4.10476e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.647 | 11.647 | 11.647 | 0.0 | 96.79 Neigh | 0.14791 | 0.14791 | 0.14791 | 0.0 | 1.23 Comm | 0.067391 | 0.067391 | 0.067391 | 0.0 | 0.56 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.01 Other | | 0.1697 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134801 ave 134801 max 134801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134801 Ave neighs/atom = 1162.08 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 : 878115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878115 -19.691933 -19.691933 19.009719 5.7240904 -3.3429989 54.648065 -19.691933 0 878200 -19.693668 -19.693668 0.24235017 -0.17701268 2.1881926 -1.2841294 -19.693668 0 878300 -19.693689 -19.693689 -0.12331707 0.19626321 -0.30197694 -0.26423749 -19.693689 0 878400 -19.69369 -19.69369 -0.023248768 -0.0044841655 0.014663699 -0.079925837 -19.69369 0 878500 -19.69369 -19.69369 -0.058187816 -0.063405535 -0.050290185 -0.060867728 -19.69369 0 878600 -19.69369 -19.69369 -0.0095939471 -0.0089612053 -0.0082030038 -0.011617632 -19.69369 0 878666 -19.69369 -19.69369 4.2506698e-05 -6.516544e-05 -0.00010748488 0.00030017042 -19.69369 0 Loop time of 11.3782 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6919334103 -19.6936898408 -19.6936898408 Force two-norm initial, final = 0.235093 1.80922e-06 Force max component initial, final = 0.229246 1.25907e-06 Final line search alpha, max atom move = 1 1.25907e-06 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.037 | 11.037 | 11.037 | 0.0 | 97.00 Neigh | 0.11515 | 0.11515 | 0.11515 | 0.0 | 1.01 Comm | 0.063073 | 0.063073 | 0.063073 | 0.0 | 0.55 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.01 Other | | 0.1624 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134771 ave 134771 max 134771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134771 Ave neighs/atom = 1161.82 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 : 878666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878666 -19.676449 -19.676449 20.510957 3.1515342 -1.7894 60.170738 -19.676449 0 878700 -19.678297 -19.678297 3.9704646 -1.9797811 11.813046 2.0781292 -19.678297 0 878800 -19.678479 -19.678479 -0.23484863 0.46445542 1.8757259 -3.0447272 -19.678479 0 878900 -19.678487 -19.678487 0.10349662 0.040636523 0.00017346032 0.26967988 -19.678487 0 879000 -19.678489 -19.678489 0.001652561 -0.097504392 -0.14849156 0.25095363 -19.678489 0 879100 -19.678491 -19.678491 0.029062088 -0.01688101 0.0078297925 0.096237482 -19.678491 0 879200 -19.678491 -19.678491 -0.0011935747 5.6862883e-05 0.0057692451 -0.0094068322 -19.678491 0 879300 -19.678491 -19.678491 -2.6971495e-05 0.00060712911 -0.0006454058 -4.2637797e-05 -19.678491 0 879372 -19.678491 -19.678491 -5.2660045e-08 -1.2549755e-06 9.9537557e-08 9.9745781e-07 -19.678491 0 Loop time of 14.4594 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6764491978 -19.6784913934 -19.6784913934 Force two-norm initial, final = 0.257458 3.15672e-07 Force max component initial, final = 0.252544 8.61494e-08 Final line search alpha, max atom move = 0.5 4.30747e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.996 | 13.996 | 13.996 | 0.0 | 96.80 Neigh | 0.17573 | 0.17573 | 0.17573 | 0.0 | 1.22 Comm | 0.081606 | 0.081606 | 0.081606 | 0.0 | 0.56 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.01 Other | | 0.2046 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134663 ave 134663 max 134663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134663 Ave neighs/atom = 1160.89 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879372 -19.661672 -19.661672 20.221152 0.9513023 -0.77425887 60.486412 -19.661672 0 879400 -19.663472 -19.663472 3.9812069 8.4177618 10.127749 -6.6018898 -19.663472 0 879500 -19.663679 -19.663679 -0.41456908 -2.3681908 -0.096008335 1.2204919 -19.663679 0 879600 -19.663687 -19.663687 -0.028664302 -0.02989902 -0.042777368 -0.013316517 -19.663687 0 879700 -19.663687 -19.663687 -0.029241411 -0.078204617 -0.030645285 0.021125668 -19.663687 0 879800 -19.663687 -19.663687 0.0053420534 0.0034075508 0.0082607398 0.0043578694 -19.663687 0 879900 -19.663687 -19.663687 1.9190594e-05 -5.1620143e-05 -6.9854374e-06 0.00011617736 -19.663687 0 880000 -19.663687 -19.663687 -0.0001915337 -0.00013669026 -0.00026376996 -0.00017414089 -19.663687 0 880083 -19.663687 -19.663687 -3.2839248e-08 -8.6276323e-06 3.0473583e-06 5.4817562e-06 -19.663687 0 Loop time of 14.6535 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6616717594 -19.6636872893 -19.6636872893 Force two-norm initial, final = 0.258417 7.51497e-08 Force max component initial, final = 0.254015 3.62577e-08 Final line search alpha, max atom move = 0.5 1.81289e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.16 | 14.16 | 14.16 | 0.0 | 96.63 Neigh | 0.20297 | 0.20297 | 0.20297 | 0.0 | 1.39 Comm | 0.083272 | 0.083272 | 0.083272 | 0.0 | 0.57 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.01 Other | | 0.2058 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134576 ave 134576 max 134576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134576 Ave neighs/atom = 1160.14 Neighbor list builds = 88 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880083 -19.648248 -19.648248 18.812348 -0.653614 -0.1407983 57.231458 -19.648248 0 880100 -19.649767 -19.649767 -4.1078657 -4.9736977 -3.4656228 -3.8842765 -19.649767 0 880200 -19.650026 -19.650026 0.035172654 -0.31611777 0.020180863 0.40145487 -19.650026 0 880300 -19.650032 -19.650032 -0.053260473 -0.12786491 -0.047355397 0.015438885 -19.650032 0 880400 -19.650032 -19.650032 -0.016080561 -0.022556703 -0.028563193 0.002878214 -19.650032 0 880500 -19.650032 -19.650032 0.00063930236 0.00041623622 0.00045500928 0.0010466616 -19.650032 0 880600 -19.650032 -19.650032 0.00046892305 0.0011824755 0.00064788814 -0.00042359448 -19.650032 0 880700 -19.650032 -19.650032 0.00026901305 -0.00097109915 -0.00039142284 0.0021695612 -19.650032 0 880800 -19.650032 -19.650032 -6.488698e-05 0.00020011208 -0.00010390664 -0.00029086638 -19.650032 0 880900 -19.650032 -19.650032 9.1103335e-05 -0.0002585673 0.00031976854 0.00021210877 -19.650032 0 881000 -19.650032 -19.650032 4.3903834e-05 0.00013632541 7.4806427e-06 -1.209455e-05 -19.650032 0 881100 -19.650032 -19.650032 1.2947735e-06 9.355129e-07 3.4979491e-06 -5.4914155e-07 -19.650032 0 881140 -19.650032 -19.650032 8.7459991e-09 -5.1465307e-09 3.6713599e-08 -5.3290704e-09 -19.650032 0 Loop time of 21.5684 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6482482867 -19.6500323303 -19.6500323303 Force two-norm initial, final = 0.244499 4.05106e-09 Force max component initial, final = 0.240488 8.89407e-10 Final line search alpha, max atom move = 0.5 4.44703e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.033 | 21.033 | 21.033 | 0.0 | 97.52 Neigh | 0.11424 | 0.11424 | 0.11424 | 0.0 | 0.53 Comm | 0.11398 | 0.11398 | 0.11398 | 0.0 | 0.53 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.0014312 | 0.0014312 | 0.0014312 | 0.0 | 0.01 Other | | 0.3054 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134414 ave 134414 max 134414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134414 Ave neighs/atom = 1158.74 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 : 881140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881140 -19.636442 -19.636442 16.770855 -1.6930823 0.18553659 51.820111 -19.636442 0 881200 -19.637858 -19.637858 1.8313307 1.1989584 -0.39028738 4.6853211 -19.637858 0 881300 -19.637903 -19.637903 -0.19404683 -0.18450521 -0.038935653 -0.35869962 -19.637903 0 881400 -19.637903 -19.637903 0.081610703 -0.069140809 0.055039841 0.25893308 -19.637903 0 881500 -19.637903 -19.637903 -0.00062989123 0.00027285453 -0.00095501164 -0.0012075166 -19.637903 0 881600 -19.637903 -19.637903 -0.0019094499 -0.0049862113 -0.00033351195 -0.00040862652 -19.637903 0 881700 -19.637903 -19.637903 -3.4893002e-06 4.1480846e-06 -5.6207942e-06 -8.9951909e-06 -19.637903 0 881728 -19.637903 -19.637903 -7.4760292e-06 -2.4319167e-06 -1.1607831e-05 -8.3883404e-06 -19.637903 0 Loop time of 11.9656 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6364417939 -19.6379033476 -19.6379033476 Force two-norm initial, final = 0.221514 6.11588e-08 Force max component initial, final = 0.217875 4.88277e-08 Final line search alpha, max atom move = 1 4.88277e-08 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.603 | 11.603 | 11.603 | 0.0 | 96.97 Neigh | 0.124 | 0.124 | 0.124 | 0.0 | 1.04 Comm | 0.066494 | 0.066494 | 0.066494 | 0.0 | 0.56 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.00 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.01 Other | | 0.1709 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134374 ave 134374 max 134374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134374 Ave neighs/atom = 1158.4 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 : 881728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881728 -19.635894 -19.635894 2.5167674 0.55380983 -0.86632976 7.8628222 -19.635894 0 881800 -19.635931 -19.635931 -0.011531871 0.049812445 0.0065527344 -0.090960792 -19.635931 0 881900 -19.635931 -19.635931 -0.0071695677 0.035108656 -0.021789263 -0.034828096 -19.635931 0 882000 -19.635931 -19.635931 0.0018927421 0.0092757802 0.031278257 -0.034875811 -19.635931 0 882100 -19.635931 -19.635931 0.088701801 0.089015346 0.12653248 0.050557576 -19.635931 0 882200 -19.635931 -19.635931 0.0025965643 0.0024829107 0.00081876834 0.0044880138 -19.635931 0 882300 -19.635931 -19.635931 -0.00051199855 -0.0026174372 -0.0016862228 0.0027676643 -19.635931 0 882400 -19.635931 -19.635931 -0.00049584153 -0.00067461438 -0.00074283538 -7.0074825e-05 -19.635931 0 882435 -19.635931 -19.635931 3.4879778e-05 3.5346861e-05 3.5070211e-05 3.4222264e-05 -19.635931 0 Loop time of 14.3452 on 1 procs for 707 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 = -19.6358938951 -19.6359311802 -19.6359311802 Force two-norm initial, final = 0.0338715 3.26017e-07 Force max component initial, final = 0.0330765 1.48706e-07 Final line search alpha, max atom move = 0.5 7.43529e-08 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.046 | 14.046 | 14.046 | 0.0 | 97.92 Neigh | 0.019659 | 0.019659 | 0.019659 | 0.0 | 0.14 Comm | 0.073092 | 0.073092 | 0.073092 | 0.0 | 0.51 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.01 Other | | 0.2049 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134338 ave 134338 max 134338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134338 Ave neighs/atom = 1158.09 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 : 882435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882435 -19.624352 -19.624352 14.499629 -2.184303 0.1572723 45.525918 -19.624352 0 882500 -19.625426 -19.625426 1.325208 4.6748522 -1.4914597 0.79223132 -19.625426 0 882600 -19.625482 -19.625482 -0.0034601759 -0.072813507 0.12559967 -0.063166687 -19.625482 0 882700 -19.625482 -19.625482 -0.070482462 -0.021790646 -0.17247891 -0.017177831 -19.625482 0 882800 -19.625483 -19.625483 0.0066749117 0.095482023 0.03829321 -0.1137505 -19.625483 0 882900 -19.625484 -19.625484 0.00019267017 0.00097974303 -0.00088193811 0.00048020558 -19.625484 0 883000 -19.625484 -19.625484 0.0007849207 0.0012088634 0.00045970909 0.00068618955 -19.625484 0 883100 -19.625484 -19.625484 3.3635949e-05 -0.00037804024 0.00012720511 0.00035174297 -19.625484 0 883141 -19.625484 -19.625484 1.7538138e-08 1.4391924e-06 4.1373254e-07 -1.8003105e-06 -19.625484 0 Loop time of 14.5078 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6243524357 -19.6254835038 -19.6254835038 Force two-norm initial, final = 0.194759 5.34667e-07 Force max component initial, final = 0.191531 1.31631e-07 Final line search alpha, max atom move = 0.5 6.58153e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.112 | 14.112 | 14.112 | 0.0 | 97.27 Neigh | 0.11065 | 0.11065 | 0.11065 | 0.0 | 0.76 Comm | 0.078041 | 0.078041 | 0.078041 | 0.0 | 0.54 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.00 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.01 Other | | 0.2057 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134334 ave 134334 max 134334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134334 Ave neighs/atom = 1158.05 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883141 -19.615907 -19.615907 12.135411 -2.3669369 0.22695036 38.546219 -19.615907 0 883200 -19.616706 -19.616706 -0.87270339 -0.96396004 -0.64543789 -1.0087122 -19.616706 0 883300 -19.616725 -19.616725 0.27978659 0.43220322 0.027410385 0.37974616 -19.616725 0 883400 -19.616726 -19.616726 0.030544555 -0.11906267 0.029113933 0.1815824 -19.616726 0 883500 -19.616727 -19.616727 0.10796055 -0.0080842612 0.21230102 0.1196649 -19.616727 0 883600 -19.616727 -19.616727 0.022616002 0.043680784 0.010153311 0.014013912 -19.616727 0 883700 -19.616727 -19.616727 -0.0010607486 -0.0010680233 -0.00054186597 -0.0015723566 -19.616727 0 883800 -19.616727 -19.616727 0.00049827608 0.00021648809 0.0008133136 0.00046502654 -19.616727 0 883900 -19.616727 -19.616727 0.00037884502 0.000698133 -0.00028313078 0.00072153283 -19.616727 0 884000 -19.616727 -19.616727 6.322007e-06 8.7868292e-06 -1.1806909e-06 1.1359883e-05 -19.616727 0 884100 -19.616727 -19.616727 9.2863074e-07 2.2030631e-06 -2.9955952e-07 8.8238869e-07 -19.616727 0 884200 -19.616727 -19.616727 6.1880897e-10 -6.7213393e-09 -5.6869997e-09 1.4264766e-08 -19.616727 0 884300 -19.616727 -19.616727 7.0304276e-09 1.3019277e-08 1.0876758e-08 -2.8047518e-09 -19.616727 0 884382 -19.616727 -19.616727 -6.266623e-11 -4.7379591e-10 2.3454017e-09 -2.0596045e-09 -19.616727 0 Loop time of 25.2589 on 1 procs for 1241 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6159073004 -19.6167272759 -19.6167272759 Force two-norm initial, final = 0.165047 1.33168e-11 Force max component initial, final = 0.162245 9.87569e-12 Final line search alpha, max atom move = 1 9.87569e-12 Iterations, force evaluations = 1241 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.671 | 24.671 | 24.671 | 0.0 | 97.67 Neigh | 0.091778 | 0.091778 | 0.091778 | 0.0 | 0.36 Comm | 0.13237 | 0.13237 | 0.13237 | 0.0 | 0.52 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.0017118 | 0.0017118 | 0.0017118 | 0.0 | 0.01 Other | | 0.3612 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134226 ave 134226 max 134226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134226 Ave neighs/atom = 1157.12 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 : 884382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884382 -19.609039 -19.609039 9.8425099 -2.2731721 0.23736946 31.563332 -19.609039 0 884400 -19.609511 -19.609511 0.060494801 0.10255411 -0.086772263 0.16570256 -19.609511 0 884500 -19.609595 -19.609595 -0.11930691 -0.34795607 0.17637354 -0.1863382 -19.609595 0 884600 -19.609597 -19.609597 0.037077191 -0.0064456914 0.035627223 0.082050043 -19.609597 0 884700 -19.609598 -19.609598 0.058573188 0.04723919 -0.17706164 0.30554202 -19.609598 0 884800 -19.609598 -19.609598 -0.0017955747 -0.0026997782 -0.0014895723 -0.0011973734 -19.609598 0 884900 -19.609598 -19.609598 -2.0731507e-05 -0.00010722816 1.0829731e-05 3.4203912e-05 -19.609598 0 885000 -19.609598 -19.609598 -7.4849481e-07 -8.9554618e-07 1.8496796e-06 -3.1996179e-06 -19.609598 0 885100 -19.609598 -19.609598 -5.2789644e-10 -9.1435389e-10 -1.2125025e-09 5.431671e-10 -19.609598 0 Loop time of 14.6683 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6090392322 -19.6095980577 -19.6095980577 Force two-norm initial, final = 0.135269 8.63172e-11 Force max component initial, final = 0.132909 2.25392e-11 Final line search alpha, max atom move = 1 2.25392e-11 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.315 | 14.315 | 14.315 | 0.0 | 97.59 Neigh | 0.06681 | 0.06681 | 0.06681 | 0.0 | 0.46 Comm | 0.076549 | 0.076549 | 0.076549 | 0.0 | 0.52 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.01 Other | | 0.2091 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134246 ave 134246 max 134246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134246 Ave neighs/atom = 1157.29 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885100 -19.603666 -19.603666 7.6967967 -1.9531939 0.20359482 24.839989 -19.603666 0 885200 -19.604016 -19.604016 0.20540375 -0.51759055 -0.92176449 2.0555663 -19.604016 0 885300 -19.604018 -19.604018 -0.03397204 -0.03466744 -0.025694913 -0.041553767 -19.604018 0 885400 -19.604018 -19.604018 0.081863633 0.039344638 0.0540749 0.15217136 -19.604018 0 885500 -19.604018 -19.604018 -0.0012351113 -0.0015180922 -0.0014399408 -0.00074730098 -19.604018 0 885600 -19.604018 -19.604018 0.0025715455 0.0056849214 -0.00042883627 0.0024585515 -19.604018 0 885700 -19.604018 -19.604018 0.00024960963 0.0025294509 -0.0023636237 0.00058300168 -19.604018 0 885800 -19.604018 -19.604018 -0.0043123686 -0.0073673312 -0.0018110327 -0.003758742 -19.604018 0 885900 -19.604018 -19.604018 2.9807947e-05 -0.00019153203 2.2496934e-05 0.00025845894 -19.604018 0 886000 -19.604018 -19.604018 0.00038703515 0.00040982215 0.0005470315 0.0002042518 -19.604018 0 886100 -19.604018 -19.604018 7.3697342e-05 0.0002545135 -8.2646476e-05 4.9225003e-05 -19.604018 0 886162 -19.604018 -19.604018 1.6550812e-08 3.4778302e-06 -4.3230045e-06 8.9482679e-07 -19.604018 0 Loop time of 21.5193 on 1 procs for 1062 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 = -19.6036664962 -19.604018296 -19.604018296 Force two-norm initial, final = 0.106523 2.85434e-08 Force max component initial, final = 0.104634 1.82145e-08 Final line search alpha, max atom move = 0.5 9.10726e-09 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.034 | 21.034 | 21.034 | 0.0 | 97.74 Neigh | 0.06433 | 0.06433 | 0.06433 | 0.0 | 0.30 Comm | 0.11196 | 0.11196 | 0.11196 | 0.0 | 0.52 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.00 Modify | 0.0014129 | 0.0014129 | 0.0014129 | 0.0 | 0.01 Other | | 0.3073 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134285 ave 134285 max 134285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134285 Ave neighs/atom = 1157.63 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886162 -19.599717 -19.599717 5.6230732 -1.5530259 0.154821 18.267425 -19.599717 0 886200 -19.5999 -19.5999 -1.7335583 0.86887523 -3.0920002 -2.9775498 -19.5999 0 886300 -19.599912 -19.599912 -0.1853673 0.23893018 -0.29103577 -0.5039963 -19.599912 0 886400 -19.599913 -19.599913 -0.027202017 0.0013373138 -0.093516465 0.010573101 -19.599913 0 886500 -19.599913 -19.599913 -0.074727662 0.049406828 -0.15232285 -0.12126697 -19.599913 0 886600 -19.599913 -19.599913 0.00022158302 -0.0010340681 0.00065865912 0.001040158 -19.599913 0 886638 -19.599913 -19.599913 -0.00041803795 -0.00080974625 -0.0014133039 0.00096893629 -19.599913 0 Loop time of 9.594 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5997173976 -19.5999134006 -19.5999134006 Force two-norm initial, final = 0.0784021 8.70515e-06 Force max component initial, final = 0.0769701 5.95611e-06 Final line search alpha, max atom move = 1 5.95611e-06 Iterations, force evaluations = 476 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3726 | 9.3726 | 9.3726 | 0.0 | 97.69 Neigh | 0.035783 | 0.035783 | 0.035783 | 0.0 | 0.37 Comm | 0.049727 | 0.049727 | 0.049727 | 0.0 | 0.52 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.01 Other | | 0.1351 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134278 ave 134278 max 134278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134278 Ave neighs/atom = 1157.57 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 : 886638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886638 -19.597132 -19.597132 3.6597294 -1.0488781 0.10772458 11.920342 -19.597132 0 886700 -19.597213 -19.597213 -0.47347157 -0.34733611 -0.87676474 -0.19631386 -19.597213 0 886800 -19.597218 -19.597218 -0.19105755 -0.1150961 -0.57387057 0.11579403 -19.597218 0 886900 -19.597219 -19.597219 0.18020778 0.22196612 0.085274881 0.23338233 -19.597219 0 887000 -19.59722 -19.59722 0.10755385 0.071730065 -0.139961 0.3908925 -19.59722 0 887100 -19.597221 -19.597221 -0.012828914 -0.0094918315 -0.032468019 0.0034731089 -19.597221 0 887200 -19.597221 -19.597221 -0.036716213 -0.03646741 -0.018442443 -0.055238785 -19.597221 0 887300 -19.597221 -19.597221 -0.0097558739 -0.0081018393 -0.0061288935 -0.015036889 -19.597221 0 887400 -19.597221 -19.597221 0.00025491014 0.00022600811 6.4191575e-06 0.00053230317 -19.597221 0 887472 -19.597221 -19.597221 0.00016268462 0.00039938557 1.7171121e-05 7.1497184e-05 -19.597221 0 Loop time of 17.1504 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5971321699 -19.5972208076 -19.5972208076 Force two-norm initial, final = 0.0512124 3.11318e-06 Force max component initial, final = 0.0502371 1.68343e-06 Final line search alpha, max atom move = 1 1.68343e-06 Iterations, force evaluations = 834 1665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.783 | 16.783 | 16.783 | 0.0 | 97.86 Neigh | 0.034268 | 0.034268 | 0.034268 | 0.0 | 0.20 Comm | 0.087623 | 0.087623 | 0.087623 | 0.0 | 0.51 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.01 Other | | 0.2442 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134261 ave 134261 max 134261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134261 Ave neighs/atom = 1157.42 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 : 887472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887472 -19.595871 -19.595871 1.7777069 -0.54027455 0.034781434 5.8386139 -19.595871 0 887500 -19.595895 -19.595895 -0.017531046 0.028263923 -0.12342198 0.042564919 -19.595895 0 887600 -19.595897 -19.595897 -0.013272792 -0.12689665 0.2815204 -0.19444213 -19.595897 0 887700 -19.595897 -19.595897 -0.00075091468 -0.016425433 -0.041772963 0.055945652 -19.595897 0 887800 -19.595898 -19.595898 -0.027403189 -0.0028886678 -0.044719798 -0.034601101 -19.595898 0 887900 -19.595898 -19.595898 0.030424487 0.021036098 0.044890685 0.025346679 -19.595898 0 888000 -19.595898 -19.595898 0.013909468 0.016106153 0.0077550164 0.017867233 -19.595898 0 888100 -19.595898 -19.595898 0.002579817 0.0013917228 0.0025786048 0.0037691233 -19.595898 0 888200 -19.595898 -19.595898 -0.0016272117 0.0036041674 -0.0075870303 -0.00089877222 -19.595898 0 888270 -19.595898 -19.595898 0.00038875672 0.00021623186 0.00030405508 0.00064598323 -19.595898 0 Loop time of 16.2964 on 1 procs for 798 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5958713854 -19.5958977828 -19.5958977828 Force two-norm initial, final = 0.0251785 3.56348e-06 Force max component initial, final = 0.0246097 2.72282e-06 Final line search alpha, max atom move = 1 2.72282e-06 Iterations, force evaluations = 798 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.955 | 15.955 | 15.955 | 0.0 | 97.91 Neigh | 0.023499 | 0.023499 | 0.023499 | 0.0 | 0.14 Comm | 0.083014 | 0.083014 | 0.083014 | 0.0 | 0.51 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.01 Other | | 0.233 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134301 ave 134301 max 134301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134301 Ave neighs/atom = 1157.77 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 : 888270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888270 -19.595916 -19.595916 -0.0099400305 0.044445825 -0.0075483578 -0.066717559 -19.595916 0 888300 -19.595922 -19.595922 0.37208654 -0.019287262 0.66510439 0.4704425 -19.595922 0 888400 -19.595923 -19.595923 0.047567461 0.06487094 0.020289452 0.057541992 -19.595923 0 888500 -19.595923 -19.595923 0.0077690083 0.011306377 0.013940455 -0.0019398066 -19.595923 0 888600 -19.595923 -19.595923 -0.0047112203 -0.0035158222 -0.0064862074 -0.0041316312 -19.595923 0 888628 -19.595923 -19.595923 2.0850525e-06 2.0738934e-06 -8.0719341e-06 1.2253198e-05 -19.595923 0 Loop time of 7.11457 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5959162167 -19.5959226638 -19.5959226638 Force two-norm initial, final = 0.00236392 7.95926e-07 Force max component initial, final = 0.000846917 1.47569e-07 Final line search alpha, max atom move = 0.5 7.37847e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9764 | 6.9764 | 6.9764 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035799 | 0.035799 | 0.035799 | 0.0 | 0.50 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.01 Other | | 0.1018 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134277 ave 134277 max 134277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134277 Ave neighs/atom = 1157.56 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888628 -19.597269 -19.597269 -1.7912088 0.54695986 -0.082615855 -5.8379703 -19.597269 0 888700 -19.597296 -19.597296 -0.032927335 -0.049166403 -0.033165551 -0.01645005 -19.597296 0 888800 -19.597296 -19.597296 0.041423949 0.048260738 -0.056647397 0.13265851 -19.597296 0 888900 -19.597296 -19.597296 0.013766168 0.029175571 0.031160715 -0.019037781 -19.597296 0 889000 -19.597296 -19.597296 0.00093580666 0.0046025296 0.010544726 -0.012339835 -19.597296 0 889100 -19.597296 -19.597296 -0.0064122536 -0.015336056 0.012033279 -0.015933984 -19.597296 0 889200 -19.597296 -19.597296 -0.007717628 -0.020992539 0.0089083622 -0.011068707 -19.597296 0 889300 -19.597296 -19.597296 -0.0013414885 -0.0034326442 0.00051134456 -0.0011031659 -19.597296 0 889400 -19.597296 -19.597296 -0.00050867037 -0.0011940331 -0.0006261851 0.00029420706 -19.597296 0 889500 -19.597296 -19.597296 0.00016837273 0.00014198484 2.6434001e-05 0.00033669933 -19.597296 0 889600 -19.597296 -19.597296 2.2460313e-05 3.0717038e-05 4.5645909e-05 -8.982009e-06 -19.597296 0 889688 -19.597296 -19.597296 2.4783837e-08 -6.2163922e-07 -6.4529096e-07 1.3412817e-06 -19.597296 0 Loop time of 21.3015 on 1 procs for 1060 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 = -19.5972689951 -19.5972961357 -19.5972961357 Force two-norm initial, final = 0.0251688 2.5909e-08 Force max component initial, final = 0.0246087 6.27733e-09 Final line search alpha, max atom move = 0.5 3.13867e-09 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.866 | 20.866 | 20.866 | 0.0 | 97.96 Neigh | 0.02266 | 0.02266 | 0.02266 | 0.0 | 0.11 Comm | 0.10793 | 0.10793 | 0.10793 | 0.0 | 0.51 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 0.01 Other | | 0.3029 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134280 ave 134280 max 134280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134280 Ave neighs/atom = 1157.59 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 : 889688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889688 -19.599952 -19.599952 -3.5382513 1.0047315 -0.14287671 -11.476609 -19.599952 0 889700 -19.600016 -19.600016 0.31106854 0.65049358 0.039278558 0.24343347 -19.600016 0 889800 -19.600036 -19.600036 0.2058535 0.30930711 -0.037940612 0.34619401 -19.600036 0 889900 -19.600038 -19.600038 0.17380929 0.25433937 0.0058749569 0.26121356 -19.600038 0 890000 -19.600039 -19.600039 0.069425649 0.18785338 0.063931681 -0.043508111 -19.600039 0 890100 -19.60004 -19.60004 -0.092628993 -0.13559868 -0.11990768 -0.022380611 -19.60004 0 890200 -19.60004 -19.60004 0.026771651 0.018764337 0.02575021 0.035800407 -19.60004 0 890300 -19.60004 -19.60004 -0.0039574667 0.0048272159 -0.001663913 -0.015035703 -19.60004 0 890400 -19.60004 -19.60004 -0.0021331742 0.0019837967 -0.0087486274 0.00036530803 -19.60004 0 890500 -19.60004 -19.60004 -0.0080332931 -0.0096797411 -0.011667145 -0.0027529929 -19.60004 0 890600 -19.60004 -19.60004 -0.0016621519 -0.0020063908 -0.0022893411 -0.00069072372 -19.60004 0 890700 -19.60004 -19.60004 -0.00069034173 -0.00056005402 -0.0010060435 -0.00050492767 -19.60004 0 890745 -19.60004 -19.60004 8.0330681e-08 2.6794387e-07 -4.5114535e-07 4.2419353e-07 -19.60004 0 Loop time of 21.5979 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5999522015 -19.600040203 -19.600040203 Force two-norm initial, final = 0.0492963 3.56011e-07 Force max component initial, final = 0.0483737 7.49526e-08 Final line search alpha, max atom move = 0.5 3.74763e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.133 | 21.133 | 21.133 | 0.0 | 97.85 Neigh | 0.04393 | 0.04393 | 0.04393 | 0.0 | 0.20 Comm | 0.11074 | 0.11074 | 0.11074 | 0.0 | 0.51 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.0014112 | 0.0014112 | 0.0014112 | 0.0 | 0.01 Other | | 0.3079 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134256 ave 134256 max 134256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134256 Ave neighs/atom = 1157.38 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 : 890745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890745 -19.604008 -19.604008 -5.2528409 1.4150977 -0.18301069 -16.99061 -19.604008 0 890800 -19.60419 -19.60419 -0.067985276 -0.061598728 -0.047424636 -0.094932463 -19.60419 0 890900 -19.604197 -19.604197 0.0084891176 0.040551496 0.018833002 -0.033917145 -19.604197 0 891000 -19.604197 -19.604197 -0.03395667 -0.12514139 -0.039723539 0.062994919 -19.604197 0 891100 -19.604197 -19.604197 0.0016253689 0.0038325499 0.0064866936 -0.0054431369 -19.604197 0 891200 -19.604197 -19.604197 0.0018222864 0.0074513071 0.0049288738 -0.0069133219 -19.604197 0 891300 -19.604197 -19.604197 -0.001218439 -0.0060573067 0.002637525 -0.00023553531 -19.604197 0 891400 -19.604197 -19.604197 -0.0044466808 0.0013741342 -0.011421809 -0.0032923675 -19.604197 0 891500 -19.604197 -19.604197 9.4040766e-06 1.8371802e-05 5.3528923e-06 4.4875358e-06 -19.604197 0 891600 -19.604197 -19.604197 -4.4743847e-07 -2.3909e-07 -9.183293e-07 -1.8489611e-07 -19.604197 0 891688 -19.604197 -19.604197 1.3190222e-08 1.8356596e-08 2.5617993e-08 -4.4039247e-09 -19.604197 0 Loop time of 19.4724 on 1 procs for 943 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6040081976 -19.6041974142 -19.6041974142 Force two-norm initial, final = 0.0729115 1.65571e-10 Force max component initial, final = 0.0716048 1.07943e-10 Final line search alpha, max atom move = 1 1.07943e-10 Iterations, force evaluations = 943 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.014 | 19.014 | 19.014 | 0.0 | 97.65 Neigh | 0.079468 | 0.079468 | 0.079468 | 0.0 | 0.41 Comm | 0.10077 | 0.10077 | 0.10077 | 0.0 | 0.52 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.01 Other | | 0.2766 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134277 ave 134277 max 134277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134277 Ave neighs/atom = 1157.56 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 : 891688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891688 -19.609499 -19.609499 -6.9768587 1.7158178 -0.21187078 -22.434523 -19.609499 0 891700 -19.609734 -19.609734 0.70940133 1.7548934 -0.082110032 0.45542062 -19.609734 0 891800 -19.609829 -19.609829 0.31153361 0.83472307 -0.10373713 0.20361491 -19.609829 0 891900 -19.609831 -19.609831 -0.0085042892 -0.016060201 -0.0020998554 -0.0073528109 -19.609831 0 892000 -19.609831 -19.609831 0.00092559566 -0.005213992 0.0062423033 0.0017484757 -19.609831 0 892100 -19.609831 -19.609831 -7.2246783e-05 0.0030247822 -0.0008662534 -0.0023752691 -19.609831 0 892200 -19.609831 -19.609831 -7.5534601e-06 -2.1263542e-05 -1.7544657e-05 1.6147818e-05 -19.609831 0 892300 -19.609831 -19.609831 1.0728384e-05 4.4375549e-06 2.3477894e-05 4.2697032e-06 -19.609831 0 892394 -19.609831 -19.609831 3.7343142e-09 1.2085439e-08 8.4440174e-09 -9.326514e-09 -19.609831 0 Loop time of 14.3936 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6094988796 -19.6098308309 -19.6098308309 Force two-norm initial, final = 0.0961955 1.61798e-09 Force max component initial, final = 0.0945273 3.47143e-10 Final line search alpha, max atom move = 0.5 1.73572e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.034 | 14.034 | 14.034 | 0.0 | 97.50 Neigh | 0.078021 | 0.078021 | 0.078021 | 0.0 | 0.54 Comm | 0.075766 | 0.075766 | 0.075766 | 0.0 | 0.53 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.01 Other | | 0.2043 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134289 ave 134289 max 134289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134289 Ave neighs/atom = 1157.66 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 : 892394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892394 -19.616499 -19.616499 -8.712858 1.900978 -0.26169432 -27.777858 -19.616499 0 892400 -19.616841 -19.616841 1.1494288 2.4835143 1.4395143 -0.474742 -19.616841 0 892500 -19.616991 -19.616991 0.082271608 -0.26284365 0.084349694 0.42530878 -19.616991 0 892600 -19.617014 -19.617014 0.19920682 0.026031465 0.38637404 0.18521496 -19.617014 0 892700 -19.617016 -19.617016 -0.066241388 -0.17668409 -0.023840723 0.0018006528 -19.617016 0 892800 -19.617016 -19.617016 0.0024860258 0.012675974 0.011133111 -0.016351008 -19.617016 0 892900 -19.617016 -19.617016 -0.0024522453 -0.011759232 0.037849057 -0.033446561 -19.617016 0 893000 -19.617016 -19.617016 -0.00010314517 0.0006186197 -0.00014869411 -0.00077936111 -19.617016 0 893100 -19.617016 -19.617016 0.00070131689 0.00072267555 0.00073467802 0.00064659708 -19.617016 0 893200 -19.617016 -19.617016 6.6703159e-07 -1.6464693e-06 3.9297679e-06 -2.8220378e-07 -19.617016 0 893221 -19.617016 -19.617016 1.7020763e-07 1.3400667e-07 1.4715321e-07 2.2946302e-07 -19.617016 0 Loop time of 16.7001 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6164992726 -19.6170159162 -19.6170159162 Force two-norm initial, final = 0.11902 2.45331e-09 Force max component initial, final = 0.117008 9.66559e-10 Final line search alpha, max atom move = 0.5 4.8328e-10 Iterations, force evaluations = 827 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.246 | 16.246 | 16.246 | 0.0 | 97.28 Neigh | 0.12493 | 0.12493 | 0.12493 | 0.0 | 0.75 Comm | 0.090045 | 0.090045 | 0.090045 | 0.0 | 0.54 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.00 Modify | 0.0010827 | 0.0010827 | 0.0010827 | 0.0 | 0.01 Other | | 0.2373 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134371 ave 134371 max 134371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134371 Ave neighs/atom = 1158.37 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893221 -19.625088 -19.625088 -10.420419 1.9433364 -0.23095607 -32.973637 -19.625088 0 893300 -19.625812 -19.625812 -1.7140423 -1.1350251 -2.4340879 -1.573014 -19.625812 0 893400 -19.62583 -19.62583 0.14136472 0.30726494 -0.01347886 0.13030808 -19.62583 0 893500 -19.62583 -19.62583 -0.077258259 0.053564723 -0.073566815 -0.21177269 -19.62583 0 893600 -19.625831 -19.625831 0.0073951069 0.0089674203 0.011902604 0.001315296 -19.625831 0 893700 -19.625831 -19.625831 0.0070720133 0.0070939378 0.0069075113 0.0072145908 -19.625831 0 893800 -19.625831 -19.625831 0.0033258831 -0.010387004 0.0097501065 0.010614547 -19.625831 0 893900 -19.625831 -19.625831 0.0024825879 0.00030284799 0.0026570538 0.0044878621 -19.625831 0 894000 -19.625831 -19.625831 -0.0039722656 -0.0055880561 -0.0020962834 -0.0042324574 -19.625831 0 894100 -19.625831 -19.625831 -0.00032283094 0.0012394925 -0.001239037 -0.0009689484 -19.625831 0 894200 -19.625831 -19.625831 -6.6557745e-05 0.00022555592 -0.0005297753 0.00010454614 -19.625831 0 894300 -19.625831 -19.625831 0.00030569834 -0.00044604211 0.0015824239 -0.00021928673 -19.625831 0 894400 -19.625831 -19.625831 3.2093742e-05 4.6724828e-05 -1.5025749e-06 5.1058974e-05 -19.625831 0 894500 -19.625831 -19.625831 1.2220081e-06 2.7814377e-06 1.8183744e-06 -9.3378779e-07 -19.625831 0 894600 -19.625831 -19.625831 -2.106219e-09 -7.7746463e-08 4.7993978e-09 6.6628408e-08 -19.625831 0 894629 -19.625831 -19.625831 2.596586e-10 5.9374217e-10 -1.327214e-10 3.1795503e-10 -19.625831 0 Loop time of 28.5731 on 1 procs for 1408 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 = -19.6250880422 -19.6258306499 -19.6258306499 Force two-norm initial, final = 0.141178 9.17674e-11 Force max component initial, final = 0.138845 2.12203e-11 Final line search alpha, max atom move = 0.5 1.06101e-11 Iterations, force evaluations = 1408 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.864 | 27.864 | 27.864 | 0.0 | 97.52 Neigh | 0.14886 | 0.14886 | 0.14886 | 0.0 | 0.52 Comm | 0.15128 | 0.15128 | 0.15128 | 0.0 | 0.53 Output | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.00 Modify | 0.0018337 | 0.0018337 | 0.0018337 | 0.0 | 0.01 Other | | 0.4068 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134359 ave 134359 max 134359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134359 Ave neighs/atom = 1158.27 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 : 894629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894629 -19.635331 -19.635331 -12.19202 1.6830111 -0.19994296 -38.059129 -19.635331 0 894700 -19.636309 -19.636309 -0.081768513 1.5043932 -1.439652 -0.31004672 -19.636309 0 894800 -19.636338 -19.636338 0.0063422521 0.015990794 0.020208112 -0.01717215 -19.636338 0 894900 -19.636338 -19.636338 0.0031448555 -0.0028043023 0.0031126599 0.0091262089 -19.636338 0 895000 -19.636338 -19.636338 -0.0044041103 -0.0028823796 -0.0038005969 -0.0065293544 -19.636338 0 895100 -19.636338 -19.636338 -0.0014070682 -0.014598137 -0.00030278598 0.010679718 -19.636338 0 895200 -19.636338 -19.636338 0.015019919 0.01509375 0.012823894 0.017142114 -19.636338 0 895300 -19.636338 -19.636338 0.00050841511 0.0097627954 -0.00024306361 -0.0079944864 -19.636338 0 895400 -19.636338 -19.636338 -0.0021816985 -0.0018774182 -0.0026202822 -0.0020473949 -19.636338 0 895500 -19.636338 -19.636338 -6.1896187e-06 3.8550686e-06 -0.00012460603 0.00010218211 -19.636338 0 895600 -19.636338 -19.636338 1.1271036e-05 8.4055742e-06 -1.162509e-06 2.6570041e-05 -19.636338 0 895686 -19.636338 -19.636338 1.1822689e-10 -1.4433833e-09 1.0033216e-09 7.9474243e-10 -19.636338 0 Loop time of 21.5421 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6353312211 -19.6363378482 -19.6363378482 Force two-norm initial, final = 0.162796 3.03848e-10 Force max component initial, final = 0.160192 7.60452e-11 Final line search alpha, max atom move = 0.5 3.80226e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.984 | 20.984 | 20.984 | 0.0 | 97.41 Neigh | 0.13418 | 0.13418 | 0.13418 | 0.0 | 0.62 Comm | 0.11494 | 0.11494 | 0.11494 | 0.0 | 0.53 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0013778 | 0.0013778 | 0.0013778 | 0.0 | 0.01 Other | | 0.3071 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134412 ave 134412 max 134412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134412 Ave neighs/atom = 1158.72 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895686 -19.647257 -19.647257 -13.852172 1.1686149 -0.054111825 -42.671019 -19.647257 0 895700 -19.648309 -19.648309 4.6834374 2.5855628 10.259789 1.2049602 -19.648309 0 895800 -19.648531 -19.648531 -0.479059 -0.95748712 0.44786743 -0.9275573 -19.648531 0 895900 -19.648544 -19.648544 0.072027121 0.10071082 -0.27432945 0.38969999 -19.648544 0 896000 -19.648546 -19.648546 -0.018263544 0.12982637 -0.23087231 0.046255304 -19.648546 0 896100 -19.648549 -19.648549 0.0075743109 0.0030716127 0.02062513 -0.00097381007 -19.648549 0 896200 -19.64855 -19.64855 0.0053695383 0.0033766417 0.0041232135 0.0086087597 -19.64855 0 896300 -19.64855 -19.64855 0.00011808044 0.0001089564 7.9896546e-05 0.00016538838 -19.64855 0 896392 -19.64855 -19.64855 -1.4925363e-07 -9.6098611e-08 -1.9356208e-07 -1.5810021e-07 -19.64855 0 Loop time of 14.4858 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.647256889 -19.6485495588 -19.6485495588 Force two-norm initial, final = 0.182386 3.47843e-08 Force max component initial, final = 0.179516 7.53038e-09 Final line search alpha, max atom move = 0.5 3.76519e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.078 | 14.078 | 14.078 | 0.0 | 97.18 Neigh | 0.12167 | 0.12167 | 0.12167 | 0.0 | 0.84 Comm | 0.0786 | 0.0786 | 0.0786 | 0.0 | 0.54 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.01 Other | | 0.2065 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134493 ave 134493 max 134493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134493 Ave neighs/atom = 1159.42 Neighbor list builds = 54 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896392 -19.660788 -19.660788 -15.322712 0.32653878 0.21943844 -46.514114 -19.660788 0 896400 -19.661829 -19.661829 1.7259487 0.0093518276 0.15124977 5.0172444 -19.661829 0 896500 -19.662344 -19.662344 0.28502772 0.29604256 0.34315617 0.21588443 -19.662344 0 896600 -19.662359 -19.662359 -0.019655616 0.021326981 -0.072562054 -0.007731774 -19.662359 0 896700 -19.66236 -19.66236 -0.023210614 -0.054025405 -0.041080994 0.025474558 -19.66236 0 896800 -19.66236 -19.66236 0.0015115857 -0.025451539 0.023798732 0.0061875638 -19.66236 0 896900 -19.66236 -19.66236 0.022273273 0.0052560261 0.03939232 0.022171474 -19.66236 0 897000 -19.66236 -19.66236 0.002559192 -0.021987179 0.037958395 -0.0082936397 -19.66236 0 897100 -19.66236 -19.66236 0.0044193766 0.0049288228 0.0052118113 0.0031174956 -19.66236 0 897200 -19.66236 -19.66236 0.00020655912 2.0307874e-05 -0.00017208627 0.00077145575 -19.66236 0 897300 -19.66236 -19.66236 -1.8727056e-05 -1.0852039e-05 -1.269449e-05 -3.263464e-05 -19.66236 0 897400 -19.66236 -19.66236 2.5123184e-06 2.8380314e-06 3.2581736e-06 1.4407502e-06 -19.66236 0 897500 -19.66236 -19.66236 8.3182686e-08 9.3308014e-07 -9.0856251e-07 2.2503043e-07 -19.66236 0 897600 -19.66236 -19.66236 -6.5141285e-08 -1.7879706e-07 -2.4547169e-08 7.9203751e-09 -19.66236 0 897700 -19.66236 -19.66236 -1.9349936e-09 -2.1733051e-09 -1.3043314e-09 -2.3273444e-09 -19.66236 0 897764 -19.66236 -19.66236 -3.7962931e-11 -1.1514421e-10 3.2385663e-11 -3.1130244e-11 -19.66236 0 Loop time of 27.9788 on 1 procs for 1372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6607882284 -19.6623597143 -19.6623597143 Force two-norm initial, final = 0.19872 9.34298e-13 Force max component initial, final = 0.195578 4.83817e-13 Final line search alpha, max atom move = 1 4.83817e-13 Iterations, force evaluations = 1372 2738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.251 | 27.251 | 27.251 | 0.0 | 97.40 Neigh | 0.1805 | 0.1805 | 0.1805 | 0.0 | 0.65 Comm | 0.14876 | 0.14876 | 0.14876 | 0.0 | 0.53 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.0018911 | 0.0018911 | 0.0018911 | 0.0 | 0.01 Other | | 0.3964 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134632 ave 134632 max 134632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134632 Ave neighs/atom = 1160.62 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 : 897764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897764 -19.675659 -19.675659 -16.430838 -0.95079709 0.72397742 -49.065694 -19.675659 0 897800 -19.677315 -19.677315 1.1892031 2.8455854 3.5963403 -2.8743164 -19.677315 0 897900 -19.677443 -19.677443 -0.0036576044 -0.095617579 0.075163615 0.0094811506 -19.677443 0 898000 -19.677445 -19.677445 0.017326039 0.0024415746 0.008349681 0.041186862 -19.677445 0 898100 -19.677446 -19.677446 -0.0050300968 -0.01620159 -0.027445364 0.028556663 -19.677446 0 898200 -19.677446 -19.677446 0.0024858086 0.0026900902 0.000367702 0.0043996337 -19.677446 0 898300 -19.677446 -19.677446 -0.00093959781 -0.0022956669 -0.00052771468 4.5880928e-06 -19.677446 0 898400 -19.677446 -19.677446 -7.2767724e-05 0.0002021274 -0.00014974995 -0.00027068062 -19.677446 0 898482 -19.677446 -19.677446 1.4293426e-06 5.0017248e-05 4.8580537e-05 -9.4309757e-05 -19.677446 0 Loop time of 14.6465 on 1 procs for 718 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 = -19.6756586198 -19.677445627 -19.677445627 Force two-norm initial, final = 0.209648 5.7832e-07 Force max component initial, final = 0.206186 3.96336e-07 Final line search alpha, max atom move = 0.5 1.98168e-07 Iterations, force evaluations = 718 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.181 | 14.181 | 14.181 | 0.0 | 96.82 Neigh | 0.17577 | 0.17577 | 0.17577 | 0.0 | 1.20 Comm | 0.081995 | 0.081995 | 0.081995 | 0.0 | 0.56 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.01 Other | | 0.2069 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134697 ave 134697 max 134697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134697 Ave neighs/atom = 1161.18 Neighbor list builds = 73 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 898482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898482 -19.691277 -19.691277 -16.82042 -2.662171 1.5967581 -49.395849 -19.691277 0 898500 -19.692865 -19.692865 -6.5094541 -11.513944 -9.1012035 1.0867852 -19.692865 0 898600 -19.69312 -19.69312 0.069746197 1.2319605 -0.58733433 -0.43538763 -19.69312 0 898700 -19.693129 -19.693129 0.065797156 0.14201179 0.13425814 -0.078878462 -19.693129 0 898800 -19.693129 -19.693129 0.020587728 0.028275131 0.00019611977 0.033291934 -19.693129 0 898900 -19.693129 -19.693129 0.00031908192 0.00028682627 0.0003694429 0.00030097658 -19.693129 0 899000 -19.693129 -19.693129 -7.3315635e-07 -6.9490572e-07 -1.5463945e-06 4.1831136e-08 -19.693129 0 899025 -19.693129 -19.693129 9.7924498e-06 1.608406e-05 1.902884e-05 -5.7355501e-06 -19.693129 0 Loop time of 11.2349 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6912773322 -19.6931293717 -19.6931293717 Force two-norm initial, final = 0.211392 1.07627e-07 Force max component initial, final = 0.207447 7.987e-08 Final line search alpha, max atom move = 1 7.987e-08 Iterations, force evaluations = 543 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.846 | 10.846 | 10.846 | 0.0 | 96.54 Neigh | 0.16559 | 0.16559 | 0.16559 | 0.0 | 1.47 Comm | 0.064108 | 0.064108 | 0.064108 | 0.0 | 0.57 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.01 Other | | 0.1585 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134847 ave 134847 max 134847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134847 Ave neighs/atom = 1162.47 Neighbor list builds = 70 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 : 899025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899025 -19.706575 -19.706575 -16.166478 -4.8607807 2.9055725 -46.544225 -19.706575 0 899100 -19.708202 -19.708202 0.33895256 -3.3599207 2.8268491 1.5499293 -19.708202 0 899200 -19.708245 -19.708245 0.065421695 0.036758027 0.070328464 0.089178593 -19.708245 0 899300 -19.708247 -19.708247 0.0081351676 -0.005693528 0.01792386 0.012175171 -19.708247 0 899400 -19.708247 -19.708247 0.0023177569 -0.006067605 0.011982367 0.0010385083 -19.708247 0 899500 -19.708247 -19.708247 0.0072052561 -0.0096292455 0.030916928 0.00032808616 -19.708247 0 899600 -19.708247 -19.708247 0.0021947324 7.7301463e-05 0.0033440977 0.0031627981 -19.708247 0 899700 -19.708247 -19.708247 0.0025711888 -0.00039167756 0.0047801139 0.0033251302 -19.708247 0 899800 -19.708247 -19.708247 0.0010094407 0.00072429727 0.0029511408 -0.00064711601 -19.708247 0 899816 -19.708247 -19.708247 -0.00015354251 -1.8221677e-05 -0.00016009847 -0.00028230738 -19.708247 0 Loop time of 16.4289 on 1 procs for 791 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7065745515 -19.708246799 -19.708246799 Force two-norm initial, final = 0.200227 1.47345e-06 Force max component initial, final = 0.195355 1.18502e-06 Final line search alpha, max atom move = 1 1.18502e-06 Iterations, force evaluations = 791 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.951 | 15.951 | 15.951 | 0.0 | 97.09 Neigh | 0.15573 | 0.15573 | 0.15573 | 0.0 | 0.95 Comm | 0.089014 | 0.089014 | 0.089014 | 0.0 | 0.54 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.01 Other | | 0.2317 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134951 ave 134951 max 134951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134951 Ave neighs/atom = 1163.37 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 899816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899816 -19.719956 -19.719956 -13.970107 -7.2831385 4.7482178 -39.375401 -19.719956 0 899900 -19.721153 -19.721153 0.17561892 0.20162609 0.16118925 0.16404141 -19.721153 0 900000 -19.721175 -19.721175 -0.047150934 0.066357576 -0.052901578 -0.1549088 -19.721175 0 900100 -19.721175 -19.721175 -0.024738589 -0.022128783 -0.066218016 0.014131031 -19.721175 0 900200 -19.721176 -19.721176 0.012097772 0.0030348361 0.01986752 0.013390958 -19.721176 0 900300 -19.721176 -19.721176 0.013343002 0.019614212 0.017413392 0.0030014022 -19.721176 0 900400 -19.721176 -19.721176 -0.00013071026 1.1150233e-05 -0.00011693056 -0.00028635046 -19.721176 0 900500 -19.721176 -19.721176 1.9975145e-05 1.8422847e-05 -5.4689991e-06 4.6971588e-05 -19.721176 0 900527 -19.721176 -19.721176 -7.9841788e-08 1.0521432e-05 2.8228146e-06 -1.3583772e-05 -19.721176 0 Loop time of 14.4857 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7199561663 -19.721175778 -19.721175778 Force two-norm initial, final = 0.172138 2.32348e-07 Force max component initial, final = 0.165175 5.69884e-08 Final line search alpha, max atom move = 0.5 2.84942e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.051 | 14.051 | 14.051 | 0.0 | 97.00 Neigh | 0.14927 | 0.14927 | 0.14927 | 0.0 | 1.03 Comm | 0.079682 | 0.079682 | 0.079682 | 0.0 | 0.55 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.01 Other | | 0.2044 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135003 ave 135003 max 135003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135003 Ave neighs/atom = 1163.82 Neighbor list builds = 65 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900527 -19.729575 -19.729575 -9.9685795 -9.4535411 7.0787808 -27.530978 -19.729575 0 900600 -19.730192 -19.730192 0.22218339 0.25852105 0.24617834 0.16185079 -19.730192 0 900700 -19.730206 -19.730206 -0.008920192 -0.019793623 -0.06568259 0.058715638 -19.730206 0 900800 -19.730206 -19.730206 -0.14808787 -0.16050049 -0.2074765 -0.076286609 -19.730206 0 900900 -19.730207 -19.730207 -0.0047321482 -0.11303629 0.02276849 0.076071353 -19.730207 0 901000 -19.730207 -19.730207 0.022148231 0.12096377 0.0078462899 -0.062365366 -19.730207 0 901100 -19.730207 -19.730207 0.015699805 0.021683718 0.068608541 -0.043192843 -19.730207 0 901200 -19.730207 -19.730207 0.0092603722 0.047636167 0.064653869 -0.084508919 -19.730207 0 901300 -19.730207 -19.730207 0.0050146622 0.0066164323 0.00042749182 0.0080000624 -19.730207 0 901400 -19.730207 -19.730207 -0.00066480996 -0.00059338399 -0.0014507873 4.974138e-05 -19.730207 0 901500 -19.730207 -19.730207 -2.0904454e-05 -1.47492e-05 1.1496245e-05 -5.9460407e-05 -19.730207 0 901600 -19.730207 -19.730207 -2.8552273e-08 5.6677187e-07 8.0349897e-07 -1.4559277e-06 -19.730207 0 901700 -19.730207 -19.730207 2.9138436e-08 -3.3287693e-07 -8.2777695e-07 1.2480692e-06 -19.730207 0 901754 -19.730207 -19.730207 -4.6592356e-09 -5.7931359e-09 -8.9583724e-10 -7.2887337e-09 -19.730207 0 Loop time of 24.8561 on 1 procs for 1227 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7295749927 -19.7302070988 -19.7302070988 Force two-norm initial, final = 0.127752 4.19415e-11 Force max component initial, final = 0.115438 3.05643e-11 Final line search alpha, max atom move = 1 3.05643e-11 Iterations, force evaluations = 1227 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.29 | 24.29 | 24.29 | 0.0 | 97.72 Neigh | 0.086327 | 0.086327 | 0.086327 | 0.0 | 0.35 Comm | 0.12829 | 0.12829 | 0.12829 | 0.0 | 0.52 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.0015655 | 0.0015655 | 0.0015655 | 0.0 | 0.01 Other | | 0.3497 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135165 ave 135165 max 135165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135165 Ave neighs/atom = 1165.22 Neighbor list builds = 37 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901754 -19.734074 -19.734074 -4.5977916 -10.917658 9.46138 -12.337097 -19.734074 0 901800 -19.734251 -19.734251 1.1554847 1.0420929 0.77589167 1.6484695 -19.734251 0 901900 -19.734259 -19.734259 0.11208845 -0.0375161 0.023055573 0.35072589 -19.734259 0 902000 -19.734259 -19.734259 -0.014633544 0.067526321 0.018594946 -0.1300219 -19.734259 0 902100 -19.73426 -19.73426 0.085775779 0.26887927 0.11798203 -0.12953397 -19.73426 0 902200 -19.734261 -19.734261 -0.0041083033 -0.011895545 -0.00099625643 0.0005668918 -19.734261 0 902300 -19.734261 -19.734261 -0.0077243541 0.02199328 -0.015543007 -0.029623336 -19.734261 0 902400 -19.734261 -19.734261 0.00028034697 0.00033418413 -4.9921511e-05 0.0005567783 -19.734261 0 902500 -19.734261 -19.734261 0.0028545546 0.0012206399 0.0024308928 0.0049121311 -19.734261 0 902600 -19.734261 -19.734261 7.7360687e-05 -5.3953576e-05 -0.00013392022 0.00041995586 -19.734261 0 902700 -19.734261 -19.734261 0.00077047492 0.00069625975 0.00067035014 0.00094481487 -19.734261 0 902800 -19.734261 -19.734261 2.0197667e-05 -4.565993e-05 -2.7807525e-05 0.00013406046 -19.734261 0 902811 -19.734261 -19.734261 7.5391819e-08 1.5750384e-06 -7.5571164e-06 6.2082535e-06 -19.734261 0 Loop time of 21.809 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7340740384 -19.7342609188 -19.7342609188 Force two-norm initial, final = 0.0806324 1.99654e-07 Force max component initial, final = 0.0517141 4.23223e-08 Final line search alpha, max atom move = 0.5 2.11611e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.343 | 21.343 | 21.343 | 0.0 | 97.87 Neigh | 0.043096 | 0.043096 | 0.043096 | 0.0 | 0.20 Comm | 0.11081 | 0.11081 | 0.11081 | 0.0 | 0.51 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.001487 | 0.001487 | 0.001487 | 0.0 | 0.01 Other | | 0.3097 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135135 ave 135135 max 135135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135135 Ave neighs/atom = 1164.96 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 : 902811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902811 -19.733389 -19.733389 0.94529151 -11.342504 11.229987 2.9483911 -19.733389 0 902900 -19.733453 -19.733453 -0.34556667 -0.39011497 -0.70419649 0.057611438 -19.733453 0 903000 -19.733453 -19.733453 0.0039712203 0.055149249 -0.055997535 0.012761947 -19.733453 0 903100 -19.733453 -19.733453 -0.0082594632 -0.0083613038 -0.0060126477 -0.010404438 -19.733453 0 903200 -19.733453 -19.733453 0.001135634 0.00083445559 0.0009641953 0.0016082511 -19.733453 0 903300 -19.733453 -19.733453 8.7208507e-05 -0.00017726958 -0.00060426304 0.0010431581 -19.733453 0 903390 -19.733453 -19.733453 -1.0801702e-05 -6.6562458e-06 -1.3677987e-05 -1.2070873e-05 -19.733453 0 Loop time of 11.7292 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7333893379 -19.7334534067 -19.7334534067 Force two-norm initial, final = 0.0684124 8.88986e-08 Force max component initial, final = 0.0475388 5.73158e-08 Final line search alpha, max atom move = 1 5.73158e-08 Iterations, force evaluations = 579 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.494 | 11.494 | 11.494 | 0.0 | 98.00 Neigh | 0.0089338 | 0.0089338 | 0.0089338 | 0.0 | 0.08 Comm | 0.059192 | 0.059192 | 0.059192 | 0.0 | 0.50 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.01 Other | | 0.1659 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135093 ave 135093 max 135093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135093 Ave neighs/atom = 1164.59 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 : 903390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903390 -19.728799 -19.728799 5.4172766 -10.770331 11.981063 15.041098 -19.728799 0 903400 -19.728929 -19.728929 -0.54547187 -1.3494634 0.55785573 -0.84480788 -19.728929 0 903500 -19.72898 -19.72898 -0.13077793 0.05294781 -0.4860442 0.040762596 -19.72898 0 903600 -19.728982 -19.728982 0.0071888621 -0.011638202 -0.075899453 0.10910424 -19.728982 0 903700 -19.728982 -19.728982 0.031683777 0.11633553 0.065434133 -0.086718332 -19.728982 0 903800 -19.728982 -19.728982 0.022574253 0.018944528 0.018044035 0.030734195 -19.728982 0 903900 -19.728982 -19.728982 0.011850918 0.006347761 0.008809058 0.020395936 -19.728982 0 904000 -19.728982 -19.728982 0.00099495553 0.00072968829 0.00064903906 0.0016061393 -19.728982 0 904100 -19.728982 -19.728982 0.00016687498 0.00025664696 0.00012827967 0.0001156983 -19.728982 0 904189 -19.728982 -19.728982 1.6301738e-05 2.2438841e-05 -4.2680582e-06 3.073443e-05 -19.728982 0 Loop time of 16.4531 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7287988594 -19.7289817862 -19.7289817862 Force two-norm initial, final = 0.0933187 1.63996e-07 Force max component initial, final = 0.0630418 1.28811e-07 Final line search alpha, max atom move = 1 1.28811e-07 Iterations, force evaluations = 799 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.077 | 16.077 | 16.077 | 0.0 | 97.71 Neigh | 0.057049 | 0.057049 | 0.057049 | 0.0 | 0.35 Comm | 0.084865 | 0.084865 | 0.084865 | 0.0 | 0.52 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.01 Other | | 0.2332 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135081 ave 135081 max 135081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135081 Ave neighs/atom = 1164.49 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 : 904189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904189 -19.722138 -19.722138 8.0637426 -9.5380644 11.611254 22.118039 -19.722138 0 904200 -19.722384 -19.722384 -2.9883938 -5.6507518 6.8948551 -10.209285 -19.722384 0 904300 -19.722468 -19.722468 -0.31636211 0.076072189 -0.85761065 -0.16754787 -19.722468 0 904400 -19.722471 -19.722471 -0.048092345 -0.019304954 -0.063357108 -0.061614973 -19.722471 0 904500 -19.722472 -19.722472 0.004851292 -0.023731786 0.050753879 -0.012468218 -19.722472 0 904600 -19.722472 -19.722472 0.0099738759 0.0084553308 0.0096776459 0.011788651 -19.722472 0 904700 -19.722472 -19.722472 0.0073292313 0.013075898 0.010270281 -0.0013584846 -19.722472 0 904800 -19.722472 -19.722472 -0.00039771843 0.0002401313 0.00038033091 -0.0018136175 -19.722472 0 904900 -19.722472 -19.722472 -0.001158138 0.018294454 0.0060850452 -0.027853913 -19.722472 0 905000 -19.722472 -19.722472 -0.00093369415 0.00038931393 5.4126639e-06 -0.003195809 -19.722472 0 905055 -19.722472 -19.722472 0.00013373372 0.00026039586 0.0005229932 -0.0003821879 -19.722472 0 Loop time of 17.7681 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7221376771 -19.7224715329 -19.7224715329 Force two-norm initial, final = 0.113569 2.94131e-06 Force max component initial, final = 0.0927168 2.19249e-06 Final line search alpha, max atom move = 1 2.19249e-06 Iterations, force evaluations = 866 1729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.382 | 17.382 | 17.382 | 0.0 | 97.83 Neigh | 0.043549 | 0.043549 | 0.043549 | 0.0 | 0.25 Comm | 0.090345 | 0.090345 | 0.090345 | 0.0 | 0.51 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0011587 | 0.0011587 | 0.0011587 | 0.0 | 0.01 Other | | 0.2508 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135024 ave 135024 max 135024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135024 Ave neighs/atom = 1164 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 : 905055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905055 -19.714986 -19.714986 8.8859579 -8.0087881 10.355934 24.310728 -19.714986 0 905100 -19.715359 -19.715359 0.25258405 0.26635821 -0.054210639 0.54560456 -19.715359 0 905200 -19.715375 -19.715375 -0.14119221 0.13190425 -0.16670299 -0.3887779 -19.715375 0 905300 -19.715375 -19.715375 -0.0015240333 -0.015577384 0.01169057 -0.00068528534 -19.715375 0 905400 -19.715376 -19.715376 0.0034754203 0.0025996477 -0.0011962283 0.0090228416 -19.715376 0 905500 -19.715376 -19.715376 0.00066666671 0.00026784148 0.00080872229 0.00092343637 -19.715376 0 905600 -19.715376 -19.715376 -4.5452715e-06 -7.2810593e-06 -3.4432115e-06 -2.9115437e-06 -19.715376 0 905700 -19.715376 -19.715376 -1.1920959e-07 5.9940687e-08 3.2880756e-07 -7.4637702e-07 -19.715376 0 905766 -19.715376 -19.715376 -1.8241851e-09 -2.5067195e-11 -2.2003147e-10 -5.2274566e-09 -19.715376 0 Loop time of 14.6561 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7149864537 -19.7153755559 -19.7153755559 Force two-norm initial, final = 0.117462 3.72143e-11 Force max component initial, final = 0.10193 2.19166e-11 Final line search alpha, max atom move = 1 2.19166e-11 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.285 | 14.285 | 14.285 | 0.0 | 97.47 Neigh | 0.085181 | 0.085181 | 0.085181 | 0.0 | 0.58 Comm | 0.078156 | 0.078156 | 0.078156 | 0.0 | 0.53 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.01 Other | | 0.2067 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135008 ave 135008 max 135008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135008 Ave neighs/atom = 1163.86 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 : 905766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905766 -19.708383 -19.708383 8.3707283 -6.4149245 8.6219071 22.905202 -19.708383 0 905800 -19.708696 -19.708696 -0.4484667 -0.13375963 -0.71428368 -0.4973568 -19.708696 0 905900 -19.708726 -19.708726 0.031992508 0.034430717 -0.075785886 0.13733269 -19.708726 0 906000 -19.708726 -19.708726 -0.013471614 -0.034344416 -0.041179868 0.035109441 -19.708726 0 906100 -19.708726 -19.708726 0.013104538 0.021042991 0.032684758 -0.014414135 -19.708726 0 906200 -19.708726 -19.708726 -0.011337566 -0.012320999 0.0081246882 -0.029816388 -19.708726 0 906208 -19.708726 -19.708726 0.0014673535 0.0010824567 0.0013587811 0.0019608227 -19.708726 0 Loop time of 9.11623 on 1 procs for 442 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7083830017 -19.7087261242 -19.7087261242 Force two-norm initial, final = 0.107735 1.59776e-05 Force max component initial, final = 0.0960605 8.223e-06 Final line search alpha, max atom move = 1 8.223e-06 Iterations, force evaluations = 442 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8653 | 8.8653 | 8.8653 | 0.0 | 97.25 Neigh | 0.073375 | 0.073375 | 0.073375 | 0.0 | 0.80 Comm | 0.049126 | 0.049126 | 0.049126 | 0.0 | 0.54 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.01 Other | | 0.1277 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134936 ave 134936 max 134936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134936 Ave neighs/atom = 1163.24 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 : 906208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906208 -19.702916 -19.702916 7.0334814 -4.8303765 6.6815614 19.249259 -19.702916 0 906300 -19.703158 -19.703158 0.059471821 -0.1086948 0.2177526 0.069357665 -19.703158 0 906400 -19.703159 -19.703159 -0.0718914 -0.1334193 0.04460058 -0.12685548 -19.703159 0 906500 -19.703159 -19.703159 0.012029691 0.0013003351 -0.010644828 0.045433567 -19.703159 0 906600 -19.70316 -19.70316 0.049806825 0.032094845 0.062581139 0.054744491 -19.70316 0 906700 -19.70316 -19.70316 0.0072444686 0.0062177016 -0.0050731209 0.020588825 -19.70316 0 906800 -19.70316 -19.70316 0.0051209111 0.012047724 0.0033522382 -3.7228435e-05 -19.70316 0 906900 -19.70316 -19.70316 -0.00030869213 0.0026969793 -0.0014467418 -0.0021763139 -19.70316 0 907000 -19.70316 -19.70316 0.00016956124 0.00051098645 7.3895584e-06 -9.6922901e-06 -19.70316 0 907100 -19.70316 -19.70316 6.5468344e-06 2.0308285e-05 -6.998505e-05 6.9317268e-05 -19.70316 0 907154 -19.70316 -19.70316 0.00021431972 0.00038746464 0.00033811042 -8.2615892e-05 -19.70316 0 Loop time of 19.3663 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7029157008 -19.7031595315 -19.7031595315 Force two-norm initial, final = 0.0892249 2.21674e-06 Force max component initial, final = 0.0807469 1.62578e-06 Final line search alpha, max atom move = 1 1.62578e-06 Iterations, force evaluations = 946 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.945 | 18.945 | 18.945 | 0.0 | 97.83 Neigh | 0.046613 | 0.046613 | 0.046613 | 0.0 | 0.24 Comm | 0.098785 | 0.098785 | 0.098785 | 0.0 | 0.51 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0012724 | 0.0012724 | 0.0012724 | 0.0 | 0.01 Other | | 0.2739 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134826 ave 134826 max 134826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134826 Ave neighs/atom = 1162.29 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 : 907154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907154 -19.698894 -19.698894 5.1913868 -3.3838105 4.7129598 14.245011 -19.698894 0 907200 -19.699026 -19.699026 0.17134022 -0.22504528 0.34957678 0.38948917 -19.699026 0 907300 -19.699032 -19.699032 -0.19174376 -0.26416819 -0.17674399 -0.13431911 -19.699032 0 907400 -19.699032 -19.699032 0.043663146 0.033365522 -0.018257912 0.11588183 -19.699032 0 907500 -19.699032 -19.699032 0.00055656446 -0.0038259142 -0.0069787059 0.012474314 -19.699032 0 907600 -19.699032 -19.699032 2.813726e-05 0.000450839 -0.0001683792 -0.00019804802 -19.699032 0 907700 -19.699032 -19.699032 6.2069466e-05 1.6000065e-05 0.00013339044 3.6817896e-05 -19.699032 0 907800 -19.699032 -19.699032 4.5363357e-05 2.2707839e-05 2.0965701e-05 9.2416532e-05 -19.699032 0 907865 -19.699032 -19.699032 -1.5721157e-08 4.8030135e-07 -1.6142228e-06 1.0867579e-06 -19.699032 0 Loop time of 14.6952 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6988938435 -19.6990317428 -19.6990317428 Force two-norm initial, final = 0.0655844 1.75474e-08 Force max component initial, final = 0.059767 6.77356e-09 Final line search alpha, max atom move = 0.5 3.38678e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.355 | 14.355 | 14.355 | 0.0 | 97.69 Neigh | 0.05331 | 0.05331 | 0.05331 | 0.0 | 0.36 Comm | 0.076363 | 0.076363 | 0.076363 | 0.0 | 0.52 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.01 Other | | 0.209 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134746 ave 134746 max 134746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134746 Ave neighs/atom = 1161.6 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 : 907865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907865 -19.696471 -19.696471 3.1657436 -1.9261853 2.770131 8.6532852 -19.696471 0 907900 -19.696522 -19.696522 -0.045583118 -0.24391033 -0.075412114 0.18257309 -19.696522 0 908000 -19.696526 -19.696526 0.19450581 -0.21356128 0.46114999 0.33592872 -19.696526 0 908100 -19.696527 -19.696527 0.0072819974 0.0050469825 0.043602115 -0.026803105 -19.696527 0 908200 -19.696527 -19.696527 0.00057857352 -0.026224753 0.010211347 0.017749126 -19.696527 0 908300 -19.696527 -19.696527 -0.00085112696 0.0060135144 -0.0038117757 -0.0047551195 -19.696527 0 908400 -19.696527 -19.696527 0.00039982608 0.0026482252 -0.00048309935 -0.00096564762 -19.696527 0 908500 -19.696527 -19.696527 6.845866e-05 1.2354233e-06 7.9955165e-05 0.00012418539 -19.696527 0 908574 -19.696527 -19.696527 1.0143856e-07 2.4354804e-06 2.8181328e-06 -4.9492976e-06 -19.696527 0 Loop time of 14.3212 on 1 procs for 709 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 = -19.696471078 -19.6965267713 -19.6965267713 Force two-norm initial, final = 0.0396646 9.43936e-08 Force max component initial, final = 0.0363116 2.07684e-08 Final line search alpha, max atom move = 0.5 1.03842e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.009 | 14.009 | 14.009 | 0.0 | 97.82 Neigh | 0.033814 | 0.033814 | 0.033814 | 0.0 | 0.24 Comm | 0.073534 | 0.073534 | 0.073534 | 0.0 | 0.51 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.01 Other | | 0.2038 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 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 : 908574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908574 -19.695715 -19.695715 1.0290474 -0.57317992 0.88783071 2.7724913 -19.695715 0 908600 -19.695726 -19.695726 -0.17743772 0.5243269 -0.25602133 -0.80061873 -19.695726 0 908700 -19.695727 -19.695727 -0.068232964 0.14101636 -0.22628365 -0.1194316 -19.695727 0 908800 -19.695727 -19.695727 -0.01895232 0.016867076 -0.060513819 -0.013210216 -19.695727 0 908900 -19.695727 -19.695727 -0.040866472 0.052227622 -0.13364237 -0.041184672 -19.695727 0 909000 -19.695727 -19.695727 -0.024120566 -0.045726059 -0.036232237 0.009596597 -19.695727 0 909100 -19.695727 -19.695727 -0.0083670399 -0.010171473 -0.010590456 -0.0043391902 -19.695727 0 909200 -19.695728 -19.695728 -0.014814063 -0.019819108 -0.017294754 -0.0073283281 -19.695728 0 909300 -19.695728 -19.695728 0.00035789804 -0.0026033931 0.00010848346 0.0035686037 -19.695728 0 909400 -19.695728 -19.695728 -0.00056471614 -0.0001891413 -0.0019140558 0.00040904871 -19.695728 0 909500 -19.695728 -19.695728 -0.00025662778 -2.8270045e-05 -0.00070505413 -3.6559156e-05 -19.695728 0 909600 -19.695728 -19.695728 -0.00043065722 -0.00041144718 -0.00042982727 -0.00045069721 -19.695728 0 909700 -19.695728 -19.695728 -4.7979036e-05 2.666465e-06 -0.00010421563 -4.2387947e-05 -19.695728 0 909757 -19.695728 -19.695728 2.0682523e-07 -3.7834231e-07 1.1943255e-06 -1.9550747e-07 -19.695728 0 Loop time of 23.9101 on 1 procs for 1183 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.695715175 -19.6957275024 -19.6957275024 Force two-norm initial, final = 0.0129192 5.4157e-09 Force max component initial, final = 0.0116352 5.01233e-09 Final line search alpha, max atom move = 1 5.01233e-09 Iterations, force evaluations = 1183 2363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.43 | 23.43 | 23.43 | 0.0 | 97.99 Neigh | 0.015056 | 0.015056 | 0.015056 | 0.0 | 0.06 Comm | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.51 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.0015979 | 0.0015979 | 0.0015979 | 0.0 | 0.01 Other | | 0.342 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134802 ave 134802 max 134802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134802 Ave neighs/atom = 1162.09 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 : 909757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909757 -19.696642 -19.696642 -1.1110885 0.68618831 -0.94675013 -3.0727038 -19.696642 0 909800 -19.696655 -19.696655 -0.033556146 -0.063996781 -0.029208842 -0.0074628149 -19.696655 0 909900 -19.696656 -19.696656 0.023116981 0.19977995 -0.0237507 -0.10667831 -19.696656 0 910000 -19.696656 -19.696656 0.0092055249 0.017047037 -0.073383979 0.083953516 -19.696656 0 910100 -19.696656 -19.696656 -0.0044784688 -0.0020538006 -0.012502691 0.0011210849 -19.696656 0 910200 -19.696656 -19.696656 -0.003582069 -0.017911573 -0.0025378027 0.0097031686 -19.696656 0 910300 -19.696656 -19.696656 -1.0665814e-05 -0.00011129268 8.7170948e-05 -7.8757085e-06 -19.696656 0 910400 -19.696656 -19.696656 -1.591096e-07 -4.7027115e-07 1.7098764e-07 -1.780453e-07 -19.696656 0 910500 -19.696656 -19.696656 4.2953798e-07 -2.7648908e-07 -1.846689e-07 1.7497719e-06 -19.696656 0 910600 -19.696656 -19.696656 -1.6828793e-08 -2.0244286e-08 8.5627852e-08 -1.1586994e-07 -19.696656 0 910700 -19.696656 -19.696656 7.0100506e-09 -1.887128e-07 1.2459985e-07 8.5143107e-08 -19.696656 0 910718 -19.696656 -19.696656 1.4075621e-07 1.1464366e-07 2.2581988e-07 8.180509e-08 -19.696656 0 Loop time of 19.671 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6966423764 -19.6966560217 -19.6966560217 Force two-norm initial, final = 0.0142486 1.12353e-09 Force max component initial, final = 0.0128955 9.47693e-10 Final line search alpha, max atom move = 1 9.47693e-10 Iterations, force evaluations = 961 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.272 | 19.272 | 19.272 | 0.0 | 97.97 Neigh | 0.01788 | 0.01788 | 0.01788 | 0.0 | 0.09 Comm | 0.099381 | 0.099381 | 0.099381 | 0.0 | 0.51 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.0012584 | 0.0012584 | 0.0012584 | 0.0 | 0.01 Other | | 0.2803 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134773 ave 134773 max 134773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134773 Ave neighs/atom = 1161.84 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 : 910718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910718 -19.699228 -19.699228 -3.1024959 2.0489266 -2.7171249 -8.6392896 -19.699228 0 910800 -19.699286 -19.699286 -0.07579031 -0.083460719 -0.17998018 0.036069965 -19.699286 0 910900 -19.699286 -19.699286 -0.012887818 -0.091644779 0.051288826 0.0016924993 -19.699286 0 911000 -19.699286 -19.699286 -0.011119906 -0.058559698 0.037133974 -0.011933995 -19.699286 0 911100 -19.699286 -19.699286 -0.0060154426 -0.014913247 0.026832036 -0.029965117 -19.699286 0 911200 -19.699286 -19.699286 -0.01391522 0.021460668 -0.065052661 0.0018463328 -19.699286 0 911300 -19.699286 -19.699286 -0.0032495416 -0.012510197 0.00053600144 0.0022255704 -19.699286 0 911400 -19.699286 -19.699286 -0.0024353845 0.0040668255 0.0022722768 -0.013645256 -19.699286 0 911500 -19.699286 -19.699286 0.0085484149 0.011014079 0.0020848013 0.012546364 -19.699286 0 911600 -19.699286 -19.699286 -0.0027448583 -0.0067981568 -0.0052024864 0.0037660684 -19.699286 0 911700 -19.699286 -19.699286 -7.3238194e-06 -1.0246283e-05 1.4900866e-05 -2.6626042e-05 -19.699286 0 911716 -19.699286 -19.699286 4.2253288e-05 3.8633331e-05 2.4674034e-05 6.3452498e-05 -19.699286 0 Loop time of 20.1263 on 1 procs for 998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6992281614 -19.6992864588 -19.6992864588 Force two-norm initial, final = 0.0396467 3.68192e-07 Force max component initial, final = 0.0362561 2.66292e-07 Final line search alpha, max atom move = 1 2.66292e-07 Iterations, force evaluations = 998 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.698 | 19.698 | 19.698 | 0.0 | 97.87 Neigh | 0.033641 | 0.033641 | 0.033641 | 0.0 | 0.17 Comm | 0.10318 | 0.10318 | 0.10318 | 0.0 | 0.51 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0013046 | 0.0013046 | 0.0013046 | 0.0 | 0.01 Other | | 0.2895 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134706 ave 134706 max 134706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134706 Ave neighs/atom = 1161.26 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 : 911716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911716 -19.703392 -19.703392 -5.0046476 3.23694 -4.4823235 -13.768559 -19.703392 0 911800 -19.703529 -19.703529 0.13546764 0.6407493 0.40072217 -0.63506855 -19.703529 0 911900 -19.70353 -19.70353 -0.00021936283 -0.12830865 0.070931953 0.056718612 -19.70353 0 912000 -19.70353 -19.70353 -0.0033170076 0.041258311 -0.068499034 0.017289701 -19.70353 0 912100 -19.703531 -19.703531 0.020875149 0.013767288 0.035208662 0.013649497 -19.703531 0 912200 -19.703531 -19.703531 0.0023006921 0.0027188041 0.0022270798 0.0019561925 -19.703531 0 912300 -19.703531 -19.703531 -0.00082148659 -0.002037868 -0.0007989552 0.00037236338 -19.703531 0 912400 -19.703531 -19.703531 1.8701804e-05 -7.7886142e-06 3.3734254e-05 3.0159773e-05 -19.703531 0 912422 -19.703531 -19.703531 -1.9730211e-07 -4.9931261e-07 -3.3964767e-09 -8.9197236e-08 -19.703531 0 Loop time of 14.3781 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7033918664 -19.7035305677 -19.7035305677 Force two-norm initial, final = 0.0632605 1.19372e-07 Force max component initial, final = 0.0577764 2.87329e-08 Final line search alpha, max atom move = 0.5 1.43664e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.032 | 14.032 | 14.032 | 0.0 | 97.60 Neigh | 0.064918 | 0.064918 | 0.064918 | 0.0 | 0.45 Comm | 0.075366 | 0.075366 | 0.075366 | 0.0 | 0.52 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.01 Other | | 0.2043 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134819 ave 134819 max 134819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134819 Ave neighs/atom = 1162.23 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912422 -19.708958 -19.708958 -6.5861406 4.5561301 -6.2012908 -18.113261 -19.708958 0 912500 -19.709192 -19.709192 -0.040451501 0.019395193 0.069826416 -0.21057611 -19.709192 0 912600 -19.709194 -19.709194 0.23596668 0.24503611 0.29700325 0.16586068 -19.709194 0 912700 -19.709194 -19.709194 0.12044031 0.10740497 0.066528137 0.18738783 -19.709194 0 912800 -19.709196 -19.709196 0.040157337 -0.12074842 0.13909649 0.10212394 -19.709196 0 912900 -19.709196 -19.709196 0.00089286226 -0.0038283578 -0.0012182737 0.0077252183 -19.709196 0 913000 -19.709196 -19.709196 0.00013626526 -0.0010685714 0.00088364447 0.00059372277 -19.709196 0 913100 -19.709196 -19.709196 1.0862704e-05 -2.4254187e-05 8.5119084e-05 -2.8276786e-05 -19.709196 0 913128 -19.709196 -19.709196 3.2002757e-10 8.468414e-09 9.1167819e-09 -1.6625113e-08 -19.709196 0 Loop time of 14.4563 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7089578746 -19.7091961487 -19.7091961487 Force two-norm initial, final = 0.0838512 2.46523e-08 Force max component initial, final = 0.0759961 5.98424e-09 Final line search alpha, max atom move = 0.5 2.99212e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.116 | 14.116 | 14.116 | 0.0 | 97.65 Neigh | 0.058676 | 0.058676 | 0.058676 | 0.0 | 0.41 Comm | 0.075845 | 0.075845 | 0.075845 | 0.0 | 0.52 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.01 Other | | 0.2045 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134889 ave 134889 max 134889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134889 Ave neighs/atom = 1162.84 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 : 913128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913128 -19.715584 -19.715584 -7.6894685 5.902184 -7.863485 -21.107105 -19.715584 0 913200 -19.715901 -19.715901 -0.44566526 -0.52418794 -0.16396367 -0.64884419 -19.715901 0 913300 -19.715908 -19.715908 -0.025935271 0.38705006 -0.23545729 -0.22939859 -19.715908 0 913400 -19.71591 -19.71591 0.00531354 -0.061507497 0.21187084 -0.13442273 -19.71591 0 913500 -19.715912 -19.715912 0.020095911 0.017631444 0.032263287 0.010393 -19.715912 0 913600 -19.715912 -19.715912 0.0046613114 0.010451037 0.0010698083 0.0024630892 -19.715912 0 913700 -19.715912 -19.715912 0.005647407 0.018747911 0.0022196483 -0.0040253385 -19.715912 0 913800 -19.715912 -19.715912 0.0098830467 0.021216439 0.0074033139 0.0010293868 -19.715912 0 913900 -19.715912 -19.715912 -0.00047348013 0.0014664636 -0.0023931549 -0.00049374911 -19.715912 0 914000 -19.715912 -19.715912 0.00089593852 0.0024280949 -0.00097132879 0.0012310495 -19.715912 0 914100 -19.715912 -19.715912 -0.00087260873 8.1527581e-05 -0.0016578449 -0.0010415089 -19.715912 0 914185 -19.715912 -19.715912 3.0254119e-07 3.6421182e-06 -3.563474e-06 8.2897933e-07 -19.715912 0 Loop time of 21.6377 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7155843603 -19.7159116386 -19.7159116386 Force two-norm initial, final = 0.0991516 5.70543e-07 Force max component initial, final = 0.0885391 1.34621e-07 Final line search alpha, max atom move = 0.5 6.73103e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.107 | 21.107 | 21.107 | 0.0 | 97.55 Neigh | 0.10825 | 0.10825 | 0.10825 | 0.0 | 0.50 Comm | 0.11372 | 0.11372 | 0.11372 | 0.0 | 0.53 Output | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.00 Modify | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 0.01 Other | | 0.3072 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134629 ave 134629 max 134629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134629 Ave neighs/atom = 1160.59 Neighbor list builds = 46 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 : 914185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914185 -19.722654 -19.722654 -8.0164378 7.3369468 -9.3361702 -22.05009 -19.722654 0 914200 -19.722953 -19.722953 -0.5723003 -0.69472675 -0.61051384 -0.41166031 -19.722953 0 914300 -19.72301 -19.72301 0.2482422 0.43724339 0.090879165 0.21660403 -19.72301 0 914400 -19.723018 -19.723018 -0.036865998 -0.043480878 -0.039090289 -0.028026829 -19.723018 0 914500 -19.723018 -19.723018 -0.0024864293 -0.014987607 0.026987241 -0.019458922 -19.723018 0 914600 -19.723018 -19.723018 0.0021615607 0.0022093702 0.0016193307 0.0026559812 -19.723018 0 914700 -19.723018 -19.723018 0.00040163886 0.00047154696 0.00054411805 0.00018925158 -19.723018 0 914800 -19.723018 -19.723018 1.3561048e-05 1.3533543e-05 1.6579768e-05 1.0569833e-05 -19.723018 0 914889 -19.723018 -19.723018 3.2872083e-07 1.0121339e-06 8.6296003e-07 -8.8893147e-07 -19.723018 0 Loop time of 14.5755 on 1 procs for 704 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 = -19.7226544038 -19.7230178384 -19.7230178384 Force two-norm initial, final = 0.106547 1.07625e-08 Force max component initial, final = 0.092473 4.24296e-09 Final line search alpha, max atom move = 0.5 2.12148e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.192 | 14.192 | 14.192 | 0.0 | 97.37 Neigh | 0.099858 | 0.099858 | 0.099858 | 0.0 | 0.69 Comm | 0.077348 | 0.077348 | 0.077348 | 0.0 | 0.53 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.01 Other | | 0.2055 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134943 ave 134943 max 134943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134943 Ave neighs/atom = 1163.3 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 914889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914889 -19.729144 -19.729144 -7.1733031 8.8348392 -10.518921 -19.835828 -19.729144 0 914900 -19.729353 -19.729353 -6.2725562 -8.8243737 -4.903391 -5.0899038 -19.729353 0 915000 -19.729447 -19.729447 0.1844509 0.20213913 0.2330583 0.11815526 -19.729447 0 915100 -19.729449 -19.729449 -0.087194646 -0.1095812 -0.18208465 0.030081911 -19.729449 0 915200 -19.72945 -19.72945 -0.00071535649 -0.00398894 0.0028978024 -0.0010549319 -19.72945 0 915300 -19.72945 -19.72945 0.0092420821 0.0060383077 0.022822505 -0.0011345664 -19.72945 0 915400 -19.72945 -19.72945 0.0042699579 0.003914099 0.0058823699 0.0030134048 -19.72945 0 915500 -19.72945 -19.72945 -0.00053136316 0.00023802248 -0.00058453898 -0.001247573 -19.72945 0 915600 -19.72945 -19.72945 -6.787834e-05 -0.00019702976 6.4237368e-05 -7.0842627e-05 -19.72945 0 915700 -19.72945 -19.72945 -2.1791626e-05 -4.459813e-05 -1.6930328e-06 -1.9083715e-05 -19.72945 0 915800 -19.72945 -19.72945 -9.4731715e-06 -7.9768548e-06 -1.8841323e-05 -1.6013365e-06 -19.72945 0 915900 -19.72945 -19.72945 -4.5933568e-06 5.4403369e-06 -6.8820009e-06 -1.2338407e-05 -19.72945 0 915946 -19.72945 -19.72945 7.6855206e-09 7.2306783e-08 -1.8793415e-08 -3.0456806e-08 -19.72945 0 Loop time of 21.6077 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7291444484 -19.7294495977 -19.7294495977 Force two-norm initial, final = 0.10248 2.22621e-08 Force max component initial, final = 0.0831669 6.28596e-09 Final line search alpha, max atom move = 0.5 3.14298e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.113 | 21.113 | 21.113 | 0.0 | 97.71 Neigh | 0.073289 | 0.073289 | 0.073289 | 0.0 | 0.34 Comm | 0.11264 | 0.11264 | 0.11264 | 0.0 | 0.52 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0013959 | 0.0013959 | 0.0013959 | 0.0 | 0.01 Other | | 0.3073 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135004 ave 135004 max 135004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135004 Ave neighs/atom = 1163.83 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 : 915946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915946 -19.733567 -19.733567 -4.769458 10.212885 -11.172653 -13.348606 -19.733567 0 916000 -19.73372 -19.73372 -0.26530553 -0.22211069 -0.5626197 -0.011186189 -19.73372 0 916100 -19.733727 -19.733727 -0.1132228 -0.23578855 0.027246482 -0.13112633 -19.733727 0 916200 -19.733728 -19.733728 -0.14683688 -0.25800863 -0.052029309 -0.1304727 -19.733728 0 916300 -19.733729 -19.733729 -0.067958382 -0.042069686 -0.11700224 -0.044803224 -19.733729 0 916400 -19.73373 -19.73373 -0.031024657 -0.025015313 -0.035238676 -0.032819983 -19.73373 0 916500 -19.73373 -19.73373 -0.00044547046 0.00024643789 -0.0025378244 0.00095497514 -19.73373 0 916600 -19.73373 -19.73373 -6.2047358e-06 -0.00050988889 -0.00052844703 0.0010197217 -19.73373 0 916700 -19.73373 -19.73373 3.7163582e-05 -2.0383199e-06 2.8102839e-05 8.5426228e-05 -19.73373 0 916800 -19.73373 -19.73373 -1.912263e-05 -2.7957142e-05 -6.0640588e-05 3.1229839e-05 -19.73373 0 916900 -19.73373 -19.73373 -5.7076383e-07 -1.736443e-07 -5.6671921e-07 -9.7192799e-07 -19.73373 0 916990 -19.73373 -19.73373 6.4964878e-09 7.9748586e-09 8.6003354e-09 2.9142695e-09 -19.73373 0 Loop time of 21.2699 on 1 procs for 1044 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7335673897 -19.7337296506 -19.7337296506 Force two-norm initial, final = 0.0854151 6.66699e-11 Force max component initial, final = 0.0559557 3.60537e-11 Final line search alpha, max atom move = 1 3.60537e-11 Iterations, force evaluations = 1044 2087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.81 | 20.81 | 20.81 | 0.0 | 97.84 Neigh | 0.046417 | 0.046417 | 0.046417 | 0.0 | 0.22 Comm | 0.10888 | 0.10888 | 0.10888 | 0.0 | 0.51 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0014653 | 0.0014653 | 0.0014653 | 0.0 | 0.01 Other | | 0.3025 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135017 ave 135017 max 135017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135017 Ave neighs/atom = 1163.94 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 : 916990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916990 -19.734174 -19.734174 -0.5075498 11.213392 -11.046116 -1.6899253 -19.734174 0 917000 -19.734218 -19.734218 -0.71358627 -0.226854 1.1471777 -3.0610825 -19.734218 0 917100 -19.734234 -19.734234 -0.15625013 -0.09580215 -0.35622459 -0.016723667 -19.734234 0 917200 -19.734236 -19.734236 0.10982744 0.16709117 -0.05402126 0.2164124 -19.734236 0 917300 -19.734236 -19.734236 0.011017092 -0.010864111 0.031735784 0.012179603 -19.734236 0 917400 -19.734236 -19.734236 0.011783705 0.015037134 0.0092322073 0.011081774 -19.734236 0 917500 -19.734236 -19.734236 0.00041403293 -7.7316454e-05 -0.0030926147 0.0044120299 -19.734236 0 917600 -19.734236 -19.734236 -0.0024159481 -0.0057726414 8.9078774e-05 -0.0015642818 -19.734236 0 917700 -19.734236 -19.734236 -0.0011242403 -0.00086481758 -0.0012076681 -0.0013002351 -19.734236 0 917800 -19.734236 -19.734236 0.00061981987 0.0012976511 9.5874287e-06 0.00055222113 -19.734236 0 917900 -19.734236 -19.734236 1.9712189e-07 -3.6656961e-05 2.9926168e-05 7.3221588e-06 -19.734236 0 918000 -19.734236 -19.734236 -4.2012577e-06 3.1546069e-07 -7.6185625e-06 -5.3006714e-06 -19.734236 0 918050 -19.734236 -19.734236 1.3109924e-10 -3.580488e-08 4.4493994e-08 -8.2958168e-09 -19.734236 0 Loop time of 21.4472 on 1 procs for 1060 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 = -19.7341740337 -19.7342358201 -19.7342358201 Force two-norm initial, final = 0.0667128 6.2959e-10 Force max component initial, final = 0.0469988 1.86527e-10 Final line search alpha, max atom move = 0.5 9.32635e-11 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.004 | 21.004 | 21.004 | 0.0 | 97.93 Neigh | 0.025102 | 0.025102 | 0.025102 | 0.0 | 0.12 Comm | 0.10964 | 0.10964 | 0.10964 | 0.0 | 0.51 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.00 Modify | 0.001452 | 0.001452 | 0.001452 | 0.0 | 0.01 Other | | 0.3064 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134986 ave 134986 max 134986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134986 Ave neighs/atom = 1163.67 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 : 918050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918050 -19.729603 -19.729603 5.4457756 11.553833 -9.8610247 14.644518 -19.729603 0 918100 -19.729816 -19.729816 0.075260875 0.06718901 0.10357716 0.055016454 -19.729816 0 918200 -19.729824 -19.729824 0.24708749 0.021459665 0.63207873 0.087724065 -19.729824 0 918300 -19.729825 -19.729825 -0.13251581 -0.048226479 -0.23922097 -0.11009999 -19.729825 0 918400 -19.729826 -19.729826 0.086377308 0.044963457 0.15340094 0.060767523 -19.729826 0 918500 -19.729826 -19.729826 -0.0014538706 -0.0016298453 -0.0025263639 -0.00020540262 -19.729826 0 918600 -19.729826 -19.729826 -4.8519876e-05 -5.7529425e-05 -0.00029195916 0.00020392895 -19.729826 0 918700 -19.729826 -19.729826 4.9992955e-06 2.8171925e-06 2.0407017e-06 1.0139992e-05 -19.729826 0 918756 -19.729826 -19.729826 -6.0767866e-10 -2.120329e-07 2.2626719e-07 -1.6057328e-08 -19.729826 0 Loop time of 14.4088 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7296031933 -19.7298263033 -19.7298263033 Force two-norm initial, final = 0.0896705 4.59231e-09 Force max component initial, final = 0.0613787 9.73966e-10 Final line search alpha, max atom move = 0.5 4.86983e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.083 | 14.083 | 14.083 | 0.0 | 97.74 Neigh | 0.047162 | 0.047162 | 0.047162 | 0.0 | 0.33 Comm | 0.07457 | 0.07457 | 0.07457 | 0.0 | 0.52 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.01 Other | | 0.2033 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134954 ave 134954 max 134954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134954 Ave neighs/atom = 1163.4 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 : 918756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918756 -19.719727 -19.719727 11.820219 10.726784 -7.9044652 32.638337 -19.719727 0 918800 -19.720428 -19.720428 0.35535848 -0.40790479 0.68789352 0.78608672 -19.720428 0 918900 -19.720473 -19.720473 0.00026476145 0.10484448 -0.2406502 0.1366 -19.720473 0 919000 -19.720474 -19.720474 0.027060568 0.061001848 -0.042826644 0.063006501 -19.720474 0 919100 -19.720474 -19.720474 -0.044720564 -0.024896022 -0.071146066 -0.038119603 -19.720474 0 919200 -19.720474 -19.720474 0.0056942202 0.0079589534 0.010150149 -0.001026442 -19.720474 0 919300 -19.720474 -19.720474 0.0094589788 0.015179494 -0.0013623311 0.014559773 -19.720474 0 919400 -19.720474 -19.720474 -0.030446679 -0.016964321 -0.031961495 -0.042414221 -19.720474 0 919500 -19.720474 -19.720474 -0.010901444 -0.042387244 -0.017774181 0.027457093 -19.720474 0 919600 -19.720474 -19.720474 -0.014227088 -0.01338353 -0.018322602 -0.010975133 -19.720474 0 919700 -19.720474 -19.720474 -0.0043198864 0.0020459048 -0.0016663565 -0.013339207 -19.720474 0 919800 -19.720474 -19.720474 0.0027569136 0.005004597 0.013898594 -0.010632451 -19.720474 0 919900 -19.720474 -19.720474 0.0013357525 -0.00068147711 0.0034709966 0.0012177381 -19.720474 0 920000 -19.720474 -19.720474 0.0027166925 -0.00034808403 0.0052897782 0.0032083835 -19.720474 0 920100 -19.720474 -19.720474 0.00015926115 -0.00064927828 0.00038375462 0.0007433071 -19.720474 0 920200 -19.720474 -19.720474 0.00015751539 0.00075252977 -0.00024624614 -3.3737474e-05 -19.720474 0 920259 -19.720474 -19.720474 6.7895462e-05 0.00020579449 -5.0704853e-06 2.9623833e-06 -19.720474 0 Loop time of 30.6102 on 1 procs for 1503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7197270491 -19.7204737268 -19.7204737268 Force two-norm initial, final = 0.150423 8.81932e-07 Force max component initial, final = 0.136815 8.62865e-07 Final line search alpha, max atom move = 1 8.62865e-07 Iterations, force evaluations = 1503 3002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.904 | 29.904 | 29.904 | 0.0 | 97.69 Neigh | 0.11111 | 0.11111 | 0.11111 | 0.0 | 0.36 Comm | 0.1585 | 0.1585 | 0.1585 | 0.0 | 0.52 Output | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.00 Modify | 0.0020244 | 0.0020244 | 0.0020244 | 0.0 | 0.01 Other | | 0.4337 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134881 ave 134881 max 134881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134881 Ave neighs/atom = 1162.77 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920259 -19.705885 -19.705885 17.140169 8.7278436 -5.6055365 48.298199 -19.705885 0 920300 -19.707211 -19.707211 -1.0825333 -1.0356084 -0.83590197 -1.3760895 -19.707211 0 920400 -19.707325 -19.707325 0.14727635 0.077273451 0.6260192 -0.2614636 -19.707325 0 920500 -19.707327 -19.707327 0.12227843 0.33011202 0.053476645 -0.016753374 -19.707327 0 920600 -19.707327 -19.707327 0.040852119 0.014235019 0.049576538 0.0587448 -19.707327 0 920700 -19.707327 -19.707327 -0.0017688866 -0.010973897 0.019610934 -0.013943697 -19.707327 0 920800 -19.707327 -19.707327 0.0068871911 0.01345356 -0.006415304 0.013623317 -19.707327 0 920900 -19.707327 -19.707327 -0.014832823 -0.013873863 -0.01096197 -0.019662636 -19.707327 0 921000 -19.707327 -19.707327 -4.1285026e-05 -0.00057943983 -0.0007853708 0.0012409556 -19.707327 0 921100 -19.707327 -19.707327 4.3092846e-05 9.9567776e-05 0.0001010534 -7.1342633e-05 -19.707327 0 921200 -19.707327 -19.707327 1.6891057e-06 1.306207e-06 5.1820176e-06 -1.4209076e-06 -19.707327 0 921300 -19.707327 -19.707327 2.342133e-06 -2.138256e-07 6.1670756e-06 1.0731488e-06 -19.707327 0 921361 -19.707327 -19.707327 -4.1532408e-09 -9.1660178e-08 1.1944228e-07 -4.0241825e-08 -19.707327 0 Loop time of 22.5336 on 1 procs for 1102 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 = -19.7058853455 -19.7073274412 -19.7073274412 Force two-norm initial, final = 0.210914 1.03289e-09 Force max component initial, final = 0.202521 5.01106e-10 Final line search alpha, max atom move = 0.5 2.50553e-10 Iterations, force evaluations = 1102 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.992 | 21.992 | 21.992 | 0.0 | 97.60 Neigh | 0.10202 | 0.10202 | 0.10202 | 0.0 | 0.45 Comm | 0.11786 | 0.11786 | 0.11786 | 0.0 | 0.52 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.0014837 | 0.0014837 | 0.0014837 | 0.0 | 0.01 Other | | 0.3194 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134797 ave 134797 max 134797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134797 Ave neighs/atom = 1162.04 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921361 -19.690132 -19.690132 20.29764 6.0443556 -3.5714887 58.420054 -19.690132 0 921400 -19.691966 -19.691966 -1.3756303 3.662873 -1.6988002 -6.0909638 -19.691966 0 921500 -19.692097 -19.692097 0.26026236 0.02764228 0.12793543 0.62520938 -19.692097 0 921600 -19.692112 -19.692112 0.14373474 -0.10768738 0.18969888 0.34919273 -19.692112 0 921700 -19.692112 -19.692112 0.030889973 0.067195876 0.036286898 -0.010812856 -19.692112 0 921800 -19.692112 -19.692112 -0.0089021182 0.01154207 -0.045408442 0.0071600173 -19.692112 0 921900 -19.692112 -19.692112 -6.6336291e-05 -0.0005922436 -0.00019116251 0.00058439723 -19.692112 0 922000 -19.692112 -19.692112 2.6451145e-05 -9.2577147e-07 9.2252831e-06 7.1053924e-05 -19.692112 0 922067 -19.692112 -19.692112 -3.5953586e-09 9.7044077e-08 -1.3530841e-07 2.7478254e-08 -19.692112 0 Loop time of 14.5126 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6901316263 -19.6921124439 -19.6921124439 Force two-norm initial, final = 0.251277 2.20632e-08 Force max component initial, final = 0.245075 4.7749e-09 Final line search alpha, max atom move = 0.5 2.38745e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.052 | 14.052 | 14.052 | 0.0 | 96.83 Neigh | 0.17429 | 0.17429 | 0.17429 | 0.0 | 1.20 Comm | 0.081092 | 0.081092 | 0.081092 | 0.0 | 0.56 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.01 Other | | 0.204 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134759 ave 134759 max 134759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134759 Ave neighs/atom = 1161.72 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 : 922067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922067 -19.674242 -19.674242 21.320241 3.3543312 -1.9828391 62.589231 -19.674242 0 922100 -19.676209 -19.676209 -0.57626802 -1.882493 5.0936271 -4.9399381 -19.676209 0 922200 -19.676426 -19.676426 -0.10614146 -0.22583113 -0.070315334 -0.022277922 -19.676426 0 922300 -19.676428 -19.676428 -0.10622973 -0.17483974 -0.079876955 -0.063972488 -19.676428 0 922400 -19.676428 -19.676428 -0.18205101 -0.24844294 -0.18437919 -0.1133309 -19.676428 0 922500 -19.676429 -19.676429 0.071181089 0.08206928 0.043286386 0.088187601 -19.676429 0 922600 -19.676429 -19.676429 -0.0073694096 -0.00055994765 -0.024749643 0.0032013621 -19.676429 0 922700 -19.676429 -19.676429 -0.00069701941 0.00084731085 5.1018582e-05 -0.0029893877 -19.676429 0 922800 -19.676429 -19.676429 4.0649256e-05 3.5405961e-05 6.5546699e-05 2.0995106e-05 -19.676429 0 922900 -19.676429 -19.676429 7.3649693e-05 0.00020574247 -8.8979136e-05 0.00010418574 -19.676429 0 923000 -19.676429 -19.676429 3.6647919e-05 0.00011219372 -5.9604258e-05 5.7354299e-05 -19.676429 0 923100 -19.676429 -19.676429 1.6697473e-06 4.0239949e-06 1.0505512e-07 8.8019192e-07 -19.676429 0 923109 -19.676429 -19.676429 -1.8856188e-06 -4.5037294e-07 -2.9414144e-06 -2.265069e-06 -19.676429 0 Loop time of 21.1756 on 1 procs for 1042 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6742424314 -19.6764292343 -19.6764292343 Force two-norm initial, final = 0.267831 2.38268e-08 Force max component initial, final = 0.26271 1.23532e-08 Final line search alpha, max atom move = 1 1.23532e-08 Iterations, force evaluations = 1042 2081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.604 | 20.604 | 20.604 | 0.0 | 97.30 Neigh | 0.15172 | 0.15172 | 0.15172 | 0.0 | 0.72 Comm | 0.11486 | 0.11486 | 0.11486 | 0.0 | 0.54 Output | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.00 Modify | 0.0013862 | 0.0013862 | 0.0013862 | 0.0 | 0.01 Other | | 0.3028 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134651 ave 134651 max 134651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134651 Ave neighs/atom = 1160.78 Neighbor list builds = 66 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923109 -19.659315 -19.659315 20.646149 1.0748246 -0.96369453 61.827316 -19.659315 0 923200 -19.661356 -19.661356 -1.2979861 -2.68829 -0.093191213 -1.1124769 -19.661356 0 923300 -19.661404 -19.661404 -0.022741492 0.016119469 -0.0318727 -0.052471243 -19.661404 0 923400 -19.661405 -19.661405 -0.041739835 0.0075186386 -0.055782386 -0.076955757 -19.661405 0 923500 -19.661405 -19.661405 -0.013318822 -0.025380771 -0.024069188 0.0094934933 -19.661405 0 923600 -19.661405 -19.661405 0.01652975 0.031955455 0.028138256 -0.010504461 -19.661405 0 923700 -19.661405 -19.661405 -0.00039532829 -0.000488403 -0.00046525744 -0.00023232444 -19.661405 0 923800 -19.661405 -19.661405 0.00050345952 0.00051388065 0.00049665621 0.00049984171 -19.661405 0 923815 -19.661405 -19.661405 -2.6938712e-07 -1.5118205e-05 1.3617929e-05 6.9211528e-07 -19.661405 0 Loop time of 14.7 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6593148762 -19.6614053645 -19.6614053645 Force two-norm initial, final = 0.264161 3.63882e-07 Force max component initial, final = 0.259667 7.87979e-08 Final line search alpha, max atom move = 0.5 3.93989e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.23 | 14.23 | 14.23 | 0.0 | 96.81 Neigh | 0.1779 | 0.1779 | 0.1779 | 0.0 | 1.21 Comm | 0.082654 | 0.082654 | 0.082654 | 0.0 | 0.56 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.01 Other | | 0.2078 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134552 ave 134552 max 134552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134552 Ave neighs/atom = 1159.93 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923815 -19.645876 -19.645876 18.9851 -0.55925868 -0.32744265 57.842002 -19.645876 0 923900 -19.647658 -19.647658 -0.36762641 0.019082894 -0.43025583 -0.69170631 -19.647658 0 924000 -19.64769 -19.64769 -0.11488892 -0.040052317 -0.16455736 -0.14005707 -19.64769 0 924100 -19.64769 -19.64769 -0.016955311 -0.0382093 0.01369637 -0.026353004 -19.64769 0 924200 -19.64769 -19.64769 -0.022625379 -0.1077393 -0.0097140678 0.049577229 -19.64769 0 924300 -19.64769 -19.64769 0.03537582 0.047971244 0.042276532 0.015879683 -19.64769 0 924400 -19.64769 -19.64769 -0.031530046 0.0022213069 -0.050233976 -0.046577469 -19.64769 0 924500 -19.64769 -19.64769 0.00035972571 0.0049306681 -0.012319724 0.0084682329 -19.64769 0 924600 -19.64769 -19.64769 -0.00021038188 -0.0017461543 0.0023595249 -0.0012445162 -19.64769 0 924694 -19.64769 -19.64769 7.8206155e-07 -1.5002665e-06 -3.8910486e-06 7.7374998e-06 -19.64769 0 Loop time of 18.1226 on 1 procs for 879 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 = -19.6458760621 -19.6476898492 -19.6476898492 Force two-norm initial, final = 0.24711 4.63545e-08 Force max component initial, final = 0.243077 3.25151e-08 Final line search alpha, max atom move = 0.5 1.62576e-08 Iterations, force evaluations = 879 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.643 | 17.643 | 17.643 | 0.0 | 97.35 Neigh | 0.12141 | 0.12141 | 0.12141 | 0.0 | 0.67 Comm | 0.097439 | 0.097439 | 0.097439 | 0.0 | 0.54 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 0.01 Other | | 0.2594 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134382 ave 134382 max 134382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134382 Ave neighs/atom = 1158.47 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 : 924694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924694 -19.63412 -19.63412 16.799278 -1.6333314 0.016022732 52.015144 -19.63412 0 924700 -19.635119 -19.635119 -7.2108438 -14.859873 -15.663635 8.8909767 -19.635119 0 924800 -19.635574 -19.635574 0.18716775 -0.17634001 0.07325562 0.66458764 -19.635574 0 924900 -19.635587 -19.635587 -0.029885596 0.12570384 -0.13993166 -0.075428967 -19.635587 0 925000 -19.635587 -19.635587 -0.039202089 -0.16034803 0.093236653 -0.050494886 -19.635587 0 925100 -19.635587 -19.635587 0.0009171671 -0.0031322506 0.00076504698 0.0051187049 -19.635587 0 925191 -19.635587 -19.635587 -0.00039402834 -0.0011251749 -0.00020725924 0.0001503491 -19.635587 0 Loop time of 10.4042 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6341199083 -19.6355874224 -19.6355874224 Force two-norm initial, final = 0.222341 5.55315e-06 Force max component initial, final = 0.218717 4.73413e-06 Final line search alpha, max atom move = 1 4.73413e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.07 | 10.07 | 10.07 | 0.0 | 96.79 Neigh | 0.12831 | 0.12831 | 0.12831 | 0.0 | 1.23 Comm | 0.057859 | 0.057859 | 0.057859 | 0.0 | 0.56 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.01 Other | | 0.1471 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134346 ave 134346 max 134346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134346 Ave neighs/atom = 1158.16 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 : 925191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925191 -19.634093 -19.634093 1.8792376 0.40204839 -0.66668656 5.902351 -19.634093 0 925200 -19.634107 -19.634107 0.38081953 -0.42005221 0.25878847 1.3037223 -19.634107 0 925300 -19.634113 -19.634113 -0.10104401 -0.093626063 -0.1441682 -0.065337769 -19.634113 0 925400 -19.634114 -19.634114 8.1692385e-05 -0.003768238 -0.025487669 0.029500984 -19.634114 0 925500 -19.634114 -19.634114 0.010247065 0.010360819 0.0060140577 0.014366318 -19.634114 0 925600 -19.634114 -19.634114 0.00028354119 0.00091261068 0.00034901489 -0.00041100201 -19.634114 0 925700 -19.634114 -19.634114 -0.0010882131 -0.00066990795 -0.0014908776 -0.0011038538 -19.634114 0 925800 -19.634114 -19.634114 0.00033258606 0.00050793802 0.0003109947 0.00017882547 -19.634114 0 925900 -19.634114 -19.634114 0.0013653738 0.00049688678 0.0022939161 0.0013053185 -19.634114 0 925907 -19.634114 -19.634114 -2.6946143e-06 2.6706542e-07 -1.3996751e-06 -6.9512334e-06 -19.634114 0 Loop time of 14.659 on 1 procs for 716 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 = -19.6340927183 -19.6341136791 -19.6341136791 Force two-norm initial, final = 0.0254276 5.13511e-07 Force max component initial, final = 0.024832 1.19708e-07 Final line search alpha, max atom move = 0.5 5.98539e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.352 | 14.352 | 14.352 | 0.0 | 97.91 Neigh | 0.020523 | 0.020523 | 0.020523 | 0.0 | 0.14 Comm | 0.074727 | 0.074727 | 0.074727 | 0.0 | 0.51 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.01 Other | | 0.2105 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134342 ave 134342 max 134342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134342 Ave neighs/atom = 1158.12 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 : 925907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925907 -19.622609 -19.622609 14.440163 -2.1354541 0.057563791 45.398379 -19.622609 0 926000 -19.623717 -19.623717 -0.0016985833 -0.1823759 0.17295602 0.0043241257 -19.623717 0 926100 -19.623733 -19.623733 -0.02420076 -0.068771586 0.0011985854 -0.0050292794 -19.623733 0 926200 -19.623733 -19.623733 -0.0017900961 -0.0052542601 0.0010999986 -0.0012160267 -19.623733 0 926300 -19.623733 -19.623733 9.8844724e-05 0.00058065297 -3.0898109e-05 -0.00025322069 -19.623733 0 926361 -19.623733 -19.623733 -0.00026220031 0.00092447084 -0.00032721704 -0.0013838547 -19.623733 0 Loop time of 9.45811 on 1 procs for 454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6226087956 -19.6237328773 -19.6237328773 Force two-norm initial, final = 0.194211 7.25431e-06 Force max component initial, final = 0.19101 5.82242e-06 Final line search alpha, max atom move = 1 5.82242e-06 Iterations, force evaluations = 454 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1484 | 9.1484 | 9.1484 | 0.0 | 96.73 Neigh | 0.12261 | 0.12261 | 0.12261 | 0.0 | 1.30 Comm | 0.053179 | 0.053179 | 0.053179 | 0.0 | 0.56 Output | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.00 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.01 Other | | 0.1332 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134258 ave 134258 max 134258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134258 Ave neighs/atom = 1157.4 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 : 926361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926361 -19.614242 -19.614242 12.033394 -2.346969 0.12146517 38.325687 -19.614242 0 926400 -19.615009 -19.615009 2.1040446 0.51067528 3.0698955 2.731563 -19.615009 0 926500 -19.615053 -19.615053 0.23447018 0.040210607 0.30849683 0.35470311 -19.615053 0 926600 -19.615053 -19.615053 0.037171937 0.03750706 0.037766624 0.036242128 -19.615053 0 926700 -19.615053 -19.615053 0.00077735431 0.0010814857 0.0023834093 -0.0011328321 -19.615053 0 926800 -19.615053 -19.615053 -5.9623733e-05 -0.00022243014 0.00015090014 -0.0001073412 -19.615053 0 926900 -19.615053 -19.615053 0.00010503159 -9.8364282e-05 0.00023070382 0.00018275525 -19.615053 0 927000 -19.615053 -19.615053 -9.4210846e-06 -9.8426215e-06 -1.906017e-06 -1.6514615e-05 -19.615053 0 927100 -19.615053 -19.615053 -6.8750492e-07 -3.785558e-07 -1.2172041e-06 -4.6675484e-07 -19.615053 0 927186 -19.615053 -19.615053 -4.5084593e-08 -3.2490251e-08 -5.7156649e-08 -4.5606879e-08 -19.615053 0 Loop time of 16.7645 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.614242321 -19.615053199 -19.615053199 Force two-norm initial, final = 0.164108 5.25614e-10 Force max component initial, final = 0.16133 2.40687e-10 Final line search alpha, max atom move = 1 2.40687e-10 Iterations, force evaluations = 825 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.349 | 16.349 | 16.349 | 0.0 | 97.52 Neigh | 0.0875 | 0.0875 | 0.0875 | 0.0 | 0.52 Comm | 0.088496 | 0.088496 | 0.088496 | 0.0 | 0.53 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.01 Other | | 0.238 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134214 ave 134214 max 134214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134214 Ave neighs/atom = 1157.02 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927186 -19.60745 -19.60745 9.7708545 -2.2285735 0.1726058 31.368531 -19.60745 0 927200 -19.607889 -19.607889 1.610556 1.3597987 1.681023 1.7908462 -19.607889 0 927300 -19.608 -19.608 0.027429847 0.12840477 0.13751802 -0.18363325 -19.608 0 927400 -19.608001 -19.608001 0.060145648 0.13934009 0.087647389 -0.046550529 -19.608001 0 927500 -19.608001 -19.608001 0.059852109 0.0040296832 0.033491096 0.14203555 -19.608001 0 927600 -19.608001 -19.608001 -0.0025009822 -0.0044121214 -0.0010633752 -0.00202745 -19.608001 0 927672 -19.608001 -19.608001 0.00027815913 0.00099882076 -0.00094773602 0.00078339264 -19.608001 0 Loop time of 10.0234 on 1 procs for 486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.607450277 -19.6080010999 -19.6080010999 Force two-norm initial, final = 0.134424 7.17545e-06 Force max component initial, final = 0.132099 4.20784e-06 Final line search alpha, max atom move = 1 4.20784e-06 Iterations, force evaluations = 486 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7247 | 9.7247 | 9.7247 | 0.0 | 97.02 Neigh | 0.099513 | 0.099513 | 0.099513 | 0.0 | 0.99 Comm | 0.055332 | 0.055332 | 0.055332 | 0.0 | 0.55 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.01 Other | | 0.1431 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134214 ave 134214 max 134214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134214 Ave neighs/atom = 1157.02 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 : 927672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927672 -19.602148 -19.602148 7.6090083 -1.9121676 0.12582106 24.613371 -19.602148 0 927700 -19.602454 -19.602454 0.35853055 0.63934956 0.54357764 -0.10733555 -19.602454 0 927800 -19.602493 -19.602493 -0.014633875 -0.043759176 0.012402772 -0.012545223 -19.602493 0 927900 -19.602493 -19.602493 0.029175816 0.081113824 0.039849475 -0.03343585 -19.602493 0 928000 -19.602493 -19.602493 -0.00049617875 0.00046993509 -0.0029189596 0.00096048827 -19.602493 0 928011 -19.602493 -19.602493 -0.0006856158 -0.0011742049 -0.00056128295 -0.00032135951 -19.602493 0 Loop time of 7.0059 on 1 procs for 339 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6021475652 -19.6024930061 -19.6024930061 Force two-norm initial, final = 0.105544 8.55275e-06 Force max component initial, final = 0.103688 4.94804e-06 Final line search alpha, max atom move = 1 4.94804e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8155 | 6.8155 | 6.8155 | 0.0 | 97.28 Neigh | 0.052725 | 0.052725 | 0.052725 | 0.0 | 0.75 Comm | 0.037873 | 0.037873 | 0.037873 | 0.0 | 0.54 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.01 Other | | 0.09924 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134285 ave 134285 max 134285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134285 Ave neighs/atom = 1157.63 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 : 928011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928011 -19.598262 -19.598262 5.5401075 -1.5135438 0.11234322 18.021523 -19.598262 0 928100 -19.598446 -19.598446 0.49523145 -0.29267393 -0.047713327 1.8260816 -19.598446 0 928200 -19.598452 -19.598452 -0.097744592 -0.45323553 -0.12055375 0.2805555 -19.598452 0 928300 -19.598453 -19.598453 -0.016409639 0.022783689 -0.052063868 -0.019948739 -19.598453 0 928400 -19.598453 -19.598453 0.012825699 -0.0094849668 0.016988511 0.030973552 -19.598453 0 928500 -19.598453 -19.598453 0.0010181127 -0.002009033 0.0016559266 0.0034074446 -19.598453 0 928600 -19.598453 -19.598453 -0.0023449833 -0.0040089794 -9.97902e-05 -0.0029261803 -19.598453 0 928700 -19.598453 -19.598453 2.0176862e-05 5.3549457e-05 -3.5361658e-05 4.2342786e-05 -19.598453 0 928740 -19.598453 -19.598453 1.1149078e-06 -7.1280257e-06 -7.4962817e-06 1.7969031e-05 -19.598453 0 Loop time of 14.7215 on 1 procs for 729 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 = -19.5982616051 -19.5984528028 -19.5984528028 Force two-norm initial, final = 0.0773443 1.36865e-07 Force max component initial, final = 0.0759399 7.57191e-08 Final line search alpha, max atom move = 0.5 3.78596e-08 Iterations, force evaluations = 729 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.395 | 14.395 | 14.395 | 0.0 | 97.78 Neigh | 0.038963 | 0.038963 | 0.038963 | 0.0 | 0.26 Comm | 0.076333 | 0.076333 | 0.076333 | 0.0 | 0.52 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.01 Other | | 0.2098 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134266 ave 134266 max 134266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134266 Ave neighs/atom = 1157.47 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 : 928740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928740 -19.595731 -19.595731 3.5766147 -1.0471197 0.073425034 11.703539 -19.595731 0 928800 -19.595814 -19.595814 0.66123873 0.48713085 0.56021484 0.93637049 -19.595814 0 928900 -19.595816 -19.595816 0.0039950512 -0.020353927 0.014484285 0.017854796 -19.595816 0 929000 -19.595816 -19.595816 0.0076984463 0.08197683 -0.01007157 -0.048809921 -19.595816 0 929100 -19.595816 -19.595816 0.019922496 0.026265384 0.014520758 0.018981346 -19.595816 0 929200 -19.595816 -19.595816 0.00054868016 -0.013659125 -0.01614365 0.031448815 -19.595816 0 929300 -19.595816 -19.595816 0.017575515 -0.010750579 0.044478851 0.018998271 -19.595816 0 929400 -19.595816 -19.595816 -0.002232572 0.01204838 -0.016952252 -0.001793844 -19.595816 0 929500 -19.595816 -19.595816 2.3871666e-05 -0.00045566479 0.00024201848 0.00028526131 -19.595816 0 929600 -19.595816 -19.595816 2.7376959e-05 -0.00033600573 0.00053204125 -0.00011390464 -19.595816 0 929700 -19.595816 -19.595816 -3.4496283e-05 -0.00019951128 0.00012192467 -2.5902235e-05 -19.595816 0 929800 -19.595816 -19.595816 -4.9315982e-05 -0.00014896676 5.8588474e-05 -5.7569665e-05 -19.595816 0 929900 -19.595816 -19.595816 9.3147871e-06 -2.1471733e-05 -5.7843432e-06 5.5200437e-05 -19.595816 0 930000 -19.595816 -19.595816 -1.6086199e-05 -1.0040936e-05 -1.1041151e-05 -2.7176509e-05 -19.595816 0 930100 -19.595816 -19.595816 5.5197946e-05 6.1776524e-05 7.1964011e-05 3.1853303e-05 -19.595816 0 930146 -19.595816 -19.595816 -3.078041e-06 -7.877768e-06 -7.1662151e-06 5.8098599e-06 -19.595816 0 Loop time of 28.3309 on 1 procs for 1406 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 = -19.5957308191 -19.5958164993 -19.5958164993 Force two-norm initial, final = 0.0502902 7.45674e-08 Force max component initial, final = 0.0493272 3.32075e-08 Final line search alpha, max atom move = 0.5 1.66038e-08 Iterations, force evaluations = 1406 2804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.738 | 27.738 | 27.738 | 0.0 | 97.91 Neigh | 0.037176 | 0.037176 | 0.037176 | 0.0 | 0.13 Comm | 0.1453 | 0.1453 | 0.1453 | 0.0 | 0.51 Output | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.00 Modify | 0.0018895 | 0.0018895 | 0.0018895 | 0.0 | 0.01 Other | | 0.4079 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134265 ave 134265 max 134265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134265 Ave neighs/atom = 1157.46 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 : 930146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930146 -19.594516 -19.594516 1.7458412 -0.47307052 0.042925283 5.667669 -19.594516 0 930200 -19.59454 -19.59454 -0.0083750542 0.15419676 -0.41342652 0.2341046 -19.59454 0 930300 -19.594541 -19.594541 -0.10868019 -0.12229387 -0.17639154 -0.027355174 -19.594541 0 930400 -19.594541 -19.594541 -0.0057704284 0.011368601 -0.0029789355 -0.025700951 -19.594541 0 930500 -19.594541 -19.594541 -0.016147176 -0.017984359 -0.015889672 -0.014567497 -19.594541 0 930600 -19.594541 -19.594541 -0.00011553779 0.0010013805 0.00080575233 -0.0021537462 -19.594541 0 930700 -19.594541 -19.594541 -4.0866207e-05 -0.00043209226 -0.00037825156 0.0006877452 -19.594541 0 930800 -19.594541 -19.594541 3.5565707e-06 1.4398686e-05 1.4607155e-05 -1.8336129e-05 -19.594541 0 930852 -19.594541 -19.594541 -5.0381706e-08 2.0699828e-07 -3.0929849e-07 -4.8844913e-08 -19.594541 0 Loop time of 14.3861 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.594516358 -19.5945414383 -19.5945414383 Force two-norm initial, final = 0.0244271 2.2004e-08 Force max component initial, final = 0.0238909 4.86291e-09 Final line search alpha, max atom move = 0.5 2.43146e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.081 | 14.081 | 14.081 | 0.0 | 97.88 Neigh | 0.024094 | 0.024094 | 0.024094 | 0.0 | 0.17 Comm | 0.073706 | 0.073706 | 0.073706 | 0.0 | 0.51 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.01 Other | | 0.2064 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134269 ave 134269 max 134269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134269 Ave neighs/atom = 1157.49 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 : 930852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930852 -19.5946 -19.5946 -0.090649036 0.044460593 -0.039933806 -0.27647389 -19.5946 0 930900 -19.594606 -19.594606 -0.020327942 -0.13200584 0.018096956 0.052925054 -19.594606 0 931000 -19.594606 -19.594606 -0.053858247 -0.048578285 -0.056673276 -0.056323179 -19.594606 0 931100 -19.594607 -19.594607 0.10229449 0.10985208 0.066441573 0.13058982 -19.594607 0 931200 -19.594607 -19.594607 -2.9956475e-05 -0.0034010675 0.007310715 -0.0039995169 -19.594607 0 931300 -19.594607 -19.594607 0.0012961222 0.0058965514 0.0018872693 -0.0038954541 -19.594607 0 931400 -19.594607 -19.594607 -0.004805131 -0.011837001 0.0027401309 -0.0053185229 -19.594607 0 931500 -19.594607 -19.594607 -0.0030827357 -0.0045019181 -0.0015932054 -0.0031530838 -19.594607 0 931600 -19.594607 -19.594607 0.0047574438 0.0036728585 0.0045679675 0.0060315054 -19.594607 0 931700 -19.594607 -19.594607 -1.7770406e-05 -1.9050945e-05 -2.0208394e-05 -1.4051881e-05 -19.594607 0 931800 -19.594607 -19.594607 -2.0493923e-07 2.5994176e-06 2.1864153e-06 -5.4006505e-06 -19.594607 0 931886 -19.594607 -19.594607 1.0706596e-07 3.717749e-07 2.7180328e-07 -3.223803e-07 -19.594607 0 Loop time of 20.8865 on 1 procs for 1034 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5946002681 -19.5946067023 -19.5946067023 Force two-norm initial, final = 0.00262179 2.87782e-09 Force max component initial, final = 0.0011655 1.56724e-09 Final line search alpha, max atom move = 1 1.56724e-09 Iterations, force evaluations = 1034 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.478 | 20.478 | 20.478 | 0.0 | 98.05 Neigh | 0.0038919 | 0.0038919 | 0.0038919 | 0.0 | 0.02 Comm | 0.10502 | 0.10502 | 0.10502 | 0.0 | 0.50 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.001415 | 0.001415 | 0.001415 | 0.0 | 0.01 Other | | 0.2976 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134277 ave 134277 max 134277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134277 Ave neighs/atom = 1157.56 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931886 -19.595986 -19.595986 -1.8436964 0.54794818 -0.075474209 -6.0035633 -19.595986 0 931900 -19.596008 -19.596008 0.24213882 0.3005941 0.14155904 0.28426333 -19.596008 0 932000 -19.596014 -19.596014 0.052927332 0.010681397 0.086001625 0.062098975 -19.596014 0 932100 -19.596014 -19.596014 -0.00036938387 0.0036901705 -0.0024720701 -0.002326252 -19.596014 0 932200 -19.596014 -19.596014 -0.0022748373 -9.7441492e-06 -0.004103866 -0.0027109017 -19.596014 0 932258 -19.596014 -19.596014 -1.6915951e-05 2.0826593e-05 -3.8839948e-05 -3.2734498e-05 -19.596014 0 Loop time of 7.65441 on 1 procs for 372 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 = -19.59598556 -19.5960138477 -19.5960138477 Force two-norm initial, final = 0.0258703 1.03599e-06 Force max component initial, final = 0.0253085 2.03698e-07 Final line search alpha, max atom move = 0.5 1.01849e-07 Iterations, force evaluations = 372 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4902 | 7.4902 | 7.4902 | 0.0 | 97.85 Neigh | 0.015098 | 0.015098 | 0.015098 | 0.0 | 0.20 Comm | 0.03935 | 0.03935 | 0.03935 | 0.0 | 0.51 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.00 Modify | 0.00048995 | 0.00048995 | 0.00048995 | 0.0 | 0.01 Other | | 0.1091 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134232 ave 134232 max 134232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134232 Ave neighs/atom = 1157.17 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 : 932258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932258 -19.598695 -19.598695 -3.5600196 1.0171807 -0.096693263 -11.600546 -19.598695 0 932300 -19.59878 -19.59878 0.07033962 0.063022413 0.077080096 0.07091635 -19.59878 0 932400 -19.598785 -19.598785 0.013628246 0.0068203165 0.01268491 0.02137951 -19.598785 0 932500 -19.598785 -19.598785 -0.00087791647 0.010405749 -0.017866879 0.0048273811 -19.598785 0 932571 -19.598785 -19.598785 -2.4329933e-05 -6.6454028e-05 -1.4883052e-05 8.3472817e-06 -19.598785 0 Loop time of 6.37998 on 1 procs for 313 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 = -19.5986949756 -19.5987849866 -19.5987849866 Force two-norm initial, final = 0.0498298 7.12086e-07 Force max component initial, final = 0.0488993 2.80078e-07 Final line search alpha, max atom move = 0.5 1.40039e-07 Iterations, force evaluations = 313 623 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2046 | 6.2046 | 6.2046 | 0.0 | 97.25 Neigh | 0.049598 | 0.049598 | 0.049598 | 0.0 | 0.78 Comm | 0.034494 | 0.034494 | 0.034494 | 0.0 | 0.54 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.00 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.01 Other | | 0.09072 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134240 ave 134240 max 134240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134240 Ave neighs/atom = 1157.24 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 : 932571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932571 -19.602772 -19.602772 -5.2871299 1.4133941 -0.14457802 -17.130206 -19.602772 0 932600 -19.60294 -19.60294 -0.15126131 -0.33062332 -0.17286448 0.049703862 -19.60294 0 932700 -19.602963 -19.602963 -0.0539389 -0.1999161 0.31835366 -0.28025426 -19.602963 0 932800 -19.602964 -19.602964 -0.0047858016 -0.0149669 -0.027266283 0.027875778 -19.602964 0 932900 -19.602965 -19.602965 0.014148812 0.0056431831 0.11952445 -0.082721201 -19.602965 0 933000 -19.602965 -19.602965 -0.00037285701 0.0005783884 0.0032595024 -0.0049564618 -19.602965 0 933100 -19.602965 -19.602965 0.0040350387 0.0016653856 0.0047377167 0.005702014 -19.602965 0 933129 -19.602965 -19.602965 -0.0017075572 -0.0023144477 -0.00059091204 -0.0022173117 -19.602965 0 Loop time of 11.4632 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6027723999 -19.6029646163 -19.6029646163 Force two-norm initial, final = 0.0735055 1.47608e-05 Force max component initial, final = 0.0721978 9.75232e-06 Final line search alpha, max atom move = 1 9.75232e-06 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.164 | 11.164 | 11.164 | 0.0 | 97.39 Neigh | 0.074856 | 0.074856 | 0.074856 | 0.0 | 0.65 Comm | 0.061049 | 0.061049 | 0.061049 | 0.0 | 0.53 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.00 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.01 Other | | 0.1626 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134253 ave 134253 max 134253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134253 Ave neighs/atom = 1157.35 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 : 933129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933129 -19.608282 -19.608282 -7.0108746 1.7015698 -0.16646778 -22.567726 -19.608282 0 933200 -19.60861 -19.60861 0.96032393 1.1538402 0.9827249 0.74440672 -19.60861 0 933300 -19.608616 -19.608616 0.31699045 0.18727172 0.29704861 0.46665101 -19.608616 0 933400 -19.608617 -19.608617 -0.11371605 -0.12474242 -0.056957928 -0.15944779 -19.608617 0 933500 -19.608617 -19.608617 0.0063763607 0.038045151 0.037501523 -0.056417592 -19.608617 0 933600 -19.608617 -19.608617 0.011091924 0.013110996 0.013216855 0.006947922 -19.608617 0 933700 -19.608617 -19.608617 -0.00010749411 -0.0018497894 -0.0001374418 0.0016647489 -19.608617 0 933800 -19.608617 -19.608617 -7.1751717e-05 2.1784991e-05 1.6194543e-05 -0.00025323468 -19.608617 0 933900 -19.608617 -19.608617 -0.00024387586 -0.001092709 0.00061192611 -0.00025084464 -19.608617 0 934000 -19.608617 -19.608617 -5.6132716e-05 -0.00019882689 5.6974068e-05 -2.6545326e-05 -19.608617 0 934100 -19.608617 -19.608617 -8.2359661e-05 -0.00023735052 8.4928635e-05 -9.46571e-05 -19.608617 0 934189 -19.608617 -19.608617 3.814782e-07 -1.0649994e-05 -8.2964214e-06 2.009085e-05 -19.608617 0 Loop time of 21.2873 on 1 procs for 1060 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 = -19.6082817087 -19.6086173696 -19.6086173696 Force two-norm initial, final = 0.0967599 4.40634e-07 Force max component initial, final = 0.0950946 8.65665e-08 Final line search alpha, max atom move = 0.5 4.32832e-08 Iterations, force evaluations = 1060 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.801 | 20.801 | 20.801 | 0.0 | 97.72 Neigh | 0.069499 | 0.069499 | 0.069499 | 0.0 | 0.33 Comm | 0.11071 | 0.11071 | 0.11071 | 0.0 | 0.52 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.00 Modify | 0.0014524 | 0.0014524 | 0.0014524 | 0.0 | 0.01 Other | | 0.304 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134297 ave 134297 max 134297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134297 Ave neighs/atom = 1157.73 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 : 934189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934189 -19.6153 -19.6153 -8.7407619 1.8865683 -0.19471916 -27.914135 -19.6153 0 934200 -19.615668 -19.615668 -2.7826151 0.58923384 -4.5217732 -4.4153058 -19.615668 0 934300 -19.61582 -19.61582 0.11064547 0.23880517 0.4200964 -0.32696517 -19.61582 0 934400 -19.615822 -19.615822 0.015643743 0.0034679963 0.059228117 -0.015764883 -19.615822 0 934500 -19.615822 -19.615822 0.0024228997 -0.0016500297 0.0037505337 0.0051681949 -19.615822 0 934600 -19.615822 -19.615822 0.0058202747 0.00485354 0.0067538478 0.0058534363 -19.615822 0 934700 -19.615822 -19.615822 7.6594177e-05 7.9047937e-05 0.00020034698 -4.9612382e-05 -19.615822 0 934800 -19.615822 -19.615822 -4.4251796e-07 -2.285689e-05 -1.8681957e-05 4.0211292e-05 -19.615822 0 934895 -19.615822 -19.615822 -4.6379346e-09 -4.5535574e-09 -2.4008839e-09 -6.9593625e-09 -19.615822 0 Loop time of 14.5364 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6153002038 -19.6158223507 -19.6158223507 Force two-norm initial, final = 0.119598 5.27074e-09 Force max component initial, final = 0.117589 1.23827e-09 Final line search alpha, max atom move = 0.5 6.19133e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.111 | 14.111 | 14.111 | 0.0 | 97.07 Neigh | 0.13663 | 0.13663 | 0.13663 | 0.0 | 0.94 Comm | 0.079976 | 0.079976 | 0.079976 | 0.0 | 0.55 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.01 Other | | 0.2077 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134327 ave 134327 max 134327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134327 Ave neighs/atom = 1157.99 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934895 -19.623912 -19.623912 -10.457346 1.9054243 -0.14523356 -33.13223 -19.623912 0 934900 -19.624373 -19.624373 -18.213955 -10.905097 -11.773258 -31.96351 -19.624373 0 935000 -19.624658 -19.624658 -0.16042589 -0.32443107 -0.1099166 -0.046930001 -19.624658 0 935100 -19.624662 -19.624662 -0.01514699 -0.19022719 0.0945292 0.050257022 -19.624662 0 935200 -19.624662 -19.624662 -0.066191393 -0.20967154 -0.052620636 0.063717996 -19.624662 0 935300 -19.624662 -19.624662 -0.00051357246 -0.00068483337 -0.0025425783 0.0016866943 -19.624662 0 935400 -19.624662 -19.624662 -0.0011149356 -0.00079408533 -0.00070316321 -0.0018475583 -19.624662 0 935500 -19.624662 -19.624662 -0.00033272106 -0.00065483364 -0.00038308148 3.9751952e-05 -19.624662 0 935600 -19.624662 -19.624662 -2.9337909e-05 -2.0596948e-05 -3.2794172e-05 -3.4622606e-05 -19.624662 0 935637 -19.624662 -19.624662 -0.00093526914 -0.0015343635 -8.2893839e-05 -0.0011885501 -19.624662 0 Loop time of 15.0677 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6239122645 -19.6246623327 -19.6246623327 Force two-norm initial, final = 0.141848 8.18338e-06 Force max component initial, final = 0.139521 6.45822e-06 Final line search alpha, max atom move = 1 6.45822e-06 Iterations, force evaluations = 742 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.647 | 14.647 | 14.647 | 0.0 | 97.21 Neigh | 0.12328 | 0.12328 | 0.12328 | 0.0 | 0.82 Comm | 0.081753 | 0.081753 | 0.081753 | 0.0 | 0.54 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.01 Other | | 0.2143 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134415 ave 134415 max 134415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134415 Ave neighs/atom = 1158.75 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935637 -19.63419 -19.63419 -12.222456 1.6426818 -0.076135183 -38.233914 -19.63419 0 935700 -19.635171 -19.635171 -2.6154559 -3.7247142 0.58888853 -4.7105421 -19.635171 0 935800 -19.635206 -19.635206 -0.035254838 -0.035658527 -0.034387351 -0.035718634 -19.635206 0 935900 -19.635207 -19.635207 -0.062750758 0.013847712 -0.10801769 -0.094082298 -19.635207 0 936000 -19.635208 -19.635208 -0.016211433 -0.090184498 -0.10245606 0.14400625 -19.635208 0 936100 -19.635208 -19.635208 -0.0014283235 -0.0062038415 0.022243209 -0.020324338 -19.635208 0 936200 -19.635208 -19.635208 -0.0073238708 -0.0063051973 -0.0062067014 -0.0094597138 -19.635208 0 936300 -19.635208 -19.635208 -0.0059489179 0.0053989663 -0.0086160144 -0.014629706 -19.635208 0 936400 -19.635208 -19.635208 -0.0066257211 -0.010219527 -0.0071233899 -0.0025342458 -19.635208 0 936500 -19.635208 -19.635208 -0.00063389084 -0.00056027593 -0.00075351881 -0.00058787779 -19.635208 0 936600 -19.635208 -19.635208 -4.0175641e-06 -3.6978396e-06 -2.6393243e-06 -5.7155283e-06 -19.635208 0 936694 -19.635208 -19.635208 6.186226e-10 2.7530871e-09 -2.9142562e-10 -6.0579365e-10 -19.635208 0 Loop time of 21.622 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6341904996 -19.6352081687 -19.6352081687 Force two-norm initial, final = 0.163541 1.52098e-10 Force max component initial, final = 0.160936 3.35721e-11 Final line search alpha, max atom move = 0.5 1.67861e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.042 | 21.042 | 21.042 | 0.0 | 97.32 Neigh | 0.15435 | 0.15435 | 0.15435 | 0.0 | 0.71 Comm | 0.11595 | 0.11595 | 0.11595 | 0.0 | 0.54 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0014763 | 0.0014763 | 0.0014763 | 0.0 | 0.01 Other | | 0.3078 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134376 ave 134376 max 134376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134376 Ave neighs/atom = 1158.41 Neighbor list builds = 66 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936694 -19.646177 -19.646177 -13.92229 1.0976546 0.066761288 -42.931287 -19.646177 0 936700 -19.647042 -19.647042 2.0515509 4.6985862 4.1182846 -2.662218 -19.647042 0 936800 -19.647473 -19.647473 -0.38006652 0.063227299 1.0609268 -2.2643537 -19.647473 0 936900 -19.647486 -19.647486 0.010743261 0.099728748 0.094493898 -0.16199286 -19.647486 0 937000 -19.647487 -19.647487 0.14425254 0.28632024 0.051900849 0.094536539 -19.647487 0 937100 -19.647488 -19.647488 -0.0006755445 -0.031984453 0.0024183434 0.027539476 -19.647488 0 937200 -19.647488 -19.647488 0.0001417152 -0.00060245084 0.0047528802 -0.0037252838 -19.647488 0 937300 -19.647488 -19.647488 -2.3482667e-05 -2.7632909e-05 1.9701268e-05 -6.2516359e-05 -19.647488 0 937400 -19.647488 -19.647488 1.2120015e-07 1.3508123e-07 1.5802297e-07 7.0496264e-08 -19.647488 0 937405 -19.647488 -19.647488 1.3055328e-08 -4.6613157e-06 3.710829e-06 9.896527e-07 -19.647488 0 Loop time of 14.5051 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6461767026 -19.6474879966 -19.6474879966 Force two-norm initial, final = 0.183498 2.79751e-08 Force max component initial, final = 0.18062 1.95988e-08 Final line search alpha, max atom move = 0.5 9.7994e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.042 | 14.042 | 14.042 | 0.0 | 96.81 Neigh | 0.17612 | 0.17612 | 0.17612 | 0.0 | 1.21 Comm | 0.081288 | 0.081288 | 0.081288 | 0.0 | 0.56 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.01 Other | | 0.2042 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134465 ave 134465 max 134465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134465 Ave neighs/atom = 1159.18 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937405 -19.659819 -19.659819 -15.451756 0.23741341 0.36319273 -46.955875 -19.659819 0 937500 -19.6614 -19.6614 -0.065048978 0.0064319379 -0.036535898 -0.16504297 -19.6614 0 937600 -19.66142 -19.66142 0.13074853 0.19678842 0.00064436115 0.19481281 -19.66142 0 937700 -19.661421 -19.661421 0.0069498806 -0.065312713 0.0016466964 0.084515659 -19.661421 0 937800 -19.661422 -19.661422 -0.22468755 -0.15809219 -0.15906871 -0.35690175 -19.661422 0 937900 -19.661422 -19.661422 -0.0045810451 0.017979579 -0.019983465 -0.011739249 -19.661422 0 938000 -19.661422 -19.661422 -0.0025843194 0.00083960248 -0.010777304 0.0021847433 -19.661422 0 938100 -19.661422 -19.661422 -0.0018557296 0.00016287232 -0.002250497 -0.0034795641 -19.661422 0 938200 -19.661422 -19.661422 -1.5118323e-05 0.00020491563 3.2339518e-05 -0.00028261011 -19.661422 0 938300 -19.661422 -19.661422 3.4572857e-06 1.5787788e-05 4.6278512e-06 -1.0043782e-05 -19.661422 0 938400 -19.661422 -19.661422 3.2349476e-06 7.4030663e-06 3.1793454e-06 -8.7756896e-07 -19.661422 0 938474 -19.661422 -19.661422 -1.2882019e-07 -2.1621353e-07 -1.0221012e-07 -6.8036923e-08 -19.661422 0 Loop time of 21.9164 on 1 procs for 1069 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6598190666 -19.6614216491 -19.6614216491 Force two-norm initial, final = 0.200612 1.06833e-09 Force max component initial, final = 0.197445 9.08529e-10 Final line search alpha, max atom move = 1 9.08529e-10 Iterations, force evaluations = 1069 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.316 | 21.316 | 21.316 | 0.0 | 97.26 Neigh | 0.1674 | 0.1674 | 0.1674 | 0.0 | 0.76 Comm | 0.11899 | 0.11899 | 0.11899 | 0.0 | 0.54 Output | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.00 Modify | 0.0014181 | 0.0014181 | 0.0014181 | 0.0 | 0.01 Other | | 0.3124 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134613 ave 134613 max 134613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134613 Ave neighs/atom = 1160.46 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 : 938474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938474 -19.674887 -19.674887 -16.623838 -1.0668773 0.89887701 -49.703515 -19.674887 0 938500 -19.676541 -19.676541 2.8577624 2.5846776 5.9009833 0.087626289 -19.676541 0 938600 -19.676718 -19.676718 1.5314969 1.3170401 -1.034328 4.3117787 -19.676718 0 938700 -19.676726 -19.676726 0.03152653 0.060993844 0.032138591 0.0014471537 -19.676726 0 938800 -19.676726 -19.676726 0.049947547 0.025050073 -0.012812444 0.13760501 -19.676726 0 938900 -19.676727 -19.676727 0.017321496 0.026705645 -0.013115791 0.038374633 -19.676727 0 939000 -19.676727 -19.676727 -0.0046339853 -0.0092450406 -0.00027844943 -0.004378466 -19.676727 0 939100 -19.676727 -19.676727 0.0069952822 -1.7108965e-06 0.016166182 0.0048213752 -19.676727 0 939200 -19.676727 -19.676727 0.003950404 0.0028566047 0.0019088352 0.0070857721 -19.676727 0 939300 -19.676727 -19.676727 0.00030764448 -0.00037064095 -0.00051568384 0.0018092582 -19.676727 0 939400 -19.676727 -19.676727 -4.0788037e-05 -0.00010433882 -0.00012147199 0.0001034467 -19.676727 0 939500 -19.676727 -19.676727 -4.3106809e-06 -5.9818657e-06 -7.0269494e-06 7.6772502e-08 -19.676727 0 939531 -19.676727 -19.676727 7.4946513e-10 3.2100387e-08 -1.6754239e-08 -1.3097753e-08 -19.676727 0 Loop time of 21.9093 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6748871997 -19.6767267911 -19.6767267911 Force two-norm initial, final = 0.212403 9.02269e-09 Force max component initial, final = 0.208874 2.03272e-09 Final line search alpha, max atom move = 0.5 1.01636e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.34 | 21.34 | 21.34 | 0.0 | 97.40 Neigh | 0.14182 | 0.14182 | 0.14182 | 0.0 | 0.65 Comm | 0.11593 | 0.11593 | 0.11593 | 0.0 | 0.53 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0014133 | 0.0014133 | 0.0014133 | 0.0 | 0.01 Other | | 0.3095 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134732 ave 134732 max 134732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134732 Ave neighs/atom = 1161.48 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 : 939531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939531 -19.690847 -19.690847 -17.198158 -2.8662171 1.7579565 -50.486214 -19.690847 0 939600 -19.692728 -19.692728 -1.1812989 -0.24507367 -4.7413075 1.4424846 -19.692728 0 939700 -19.692784 -19.692784 0.31369283 0.42496951 -0.2388867 0.75499567 -19.692784 0 939800 -19.692785 -19.692785 0.093075911 -0.093696324 0.14150902 0.23141504 -19.692785 0 939900 -19.692785 -19.692785 -0.0042370708 -0.0028832816 -0.0075499423 -0.0022779885 -19.692785 0 940000 -19.692785 -19.692785 -0.0014313009 -0.0036562117 -0.0016803326 0.0010426416 -19.692785 0 940100 -19.692785 -19.692785 -0.0019606588 -0.0025528261 -0.0083643481 0.0050351979 -19.692785 0 940200 -19.692785 -19.692785 -0.0052191106 -0.0067686436 -0.002445566 -0.0064431223 -19.692785 0 940300 -19.692785 -19.692785 -0.00024858128 0.002396044 -0.0038081758 0.00066638796 -19.692785 0 940400 -19.692785 -19.692785 -3.9504551e-05 -0.00013862324 -9.0515573e-06 2.9161141e-05 -19.692785 0 940500 -19.692785 -19.692785 -9.4064067e-05 -0.00013076452 -0.00017513634 2.3708663e-05 -19.692785 0 940600 -19.692785 -19.692785 -8.1177897e-06 1.2512801e-05 -1.8425307e-05 -1.8440863e-05 -19.692785 0 940700 -19.692785 -19.692785 2.8449831e-06 2.0691756e-06 7.658977e-06 -1.1932033e-06 -19.692785 0 940800 -19.692785 -19.692785 -1.8961734e-07 -1.2955662e-07 -7.4691806e-08 -3.6460358e-07 -19.692785 0 940900 -19.692785 -19.692785 -1.4919691e-07 -1.1594307e-07 -2.6581522e-07 -6.5832451e-08 -19.692785 0 941000 -19.692785 -19.692785 4.095972e-09 8.7987671e-09 7.6110011e-09 -4.1218521e-09 -19.692785 0 941100 -19.692785 -19.692785 -2.9568835e-11 1.128209e-08 -7.4545166e-09 -3.9162795e-09 -19.692785 0 941167 -19.692785 -19.692785 3.9802686e-10 -2.4872053e-10 1.0984784e-09 3.4432272e-10 -19.692785 0 Loop time of 33.0424 on 1 procs for 1636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6908469767 -19.6927851278 -19.6927851278 Force two-norm initial, final = 0.216109 4.99141e-12 Force max component initial, final = 0.212032 4.61071e-12 Final line search alpha, max atom move = 1 4.61071e-12 Iterations, force evaluations = 1636 3263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.208 | 32.208 | 32.208 | 0.0 | 97.48 Neigh | 0.18935 | 0.18935 | 0.18935 | 0.0 | 0.57 Comm | 0.17449 | 0.17449 | 0.17449 | 0.0 | 0.53 Output | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.00 Modify | 0.0021789 | 0.0021789 | 0.0021789 | 0.0 | 0.01 Other | | 0.4674 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134831 ave 134831 max 134831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134831 Ave neighs/atom = 1162.34 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941167 -19.706703 -19.706703 -16.746654 -5.1256112 3.0789313 -48.193283 -19.706703 0 941200 -19.708366 -19.708366 -0.50608871 -0.71859461 -0.73850906 -0.061162473 -19.708366 0 941300 -19.708493 -19.708493 -0.07694844 0.16065833 0.23556145 -0.6270651 -19.708493 0 941400 -19.708496 -19.708496 0.088779434 0.32505985 -0.074407169 0.015685616 -19.708496 0 941500 -19.708498 -19.708498 0.10774865 0.0568287 0.31252191 -0.046104651 -19.708498 0 941600 -19.708502 -19.708502 0.011887382 -0.023118738 0.019187169 0.039593716 -19.708502 0 941700 -19.708502 -19.708502 0.014986327 0.0089605817 0.038662778 -0.0026643791 -19.708502 0 941800 -19.708502 -19.708502 0.0061614386 0.020212691 -0.0029482509 0.0012198756 -19.708502 0 941900 -19.708502 -19.708502 -0.0027377362 -0.0078026233 -0.0034122212 0.003001636 -19.708502 0 941964 -19.708502 -19.708502 9.8864042e-05 0.0014156283 -0.00032037774 -0.00079865843 -19.708502 0 Loop time of 16.4561 on 1 procs for 797 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7067030745 -19.7085015792 -19.7085015792 Force two-norm initial, final = 0.207376 6.98828e-06 Force max component initial, final = 0.202278 5.93781e-06 Final line search alpha, max atom move = 1 5.93781e-06 Iterations, force evaluations = 797 1593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.007 | 16.007 | 16.007 | 0.0 | 97.27 Neigh | 0.12701 | 0.12701 | 0.12701 | 0.0 | 0.77 Comm | 0.088521 | 0.088521 | 0.088521 | 0.0 | 0.54 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.01 Other | | 0.2322 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134956 ave 134956 max 134956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134956 Ave neighs/atom = 1163.41 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 : 941964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941964 -19.720924 -19.720924 -14.816009 -7.6789936 4.983436 -41.752468 -19.720924 0 942000 -19.722146 -19.722146 0.50075825 -1.9302328 2.0630562 1.3694513 -19.722146 0 942100 -19.722256 -19.722256 -1.6544219 0.58871643 -4.3050368 -1.2469453 -19.722256 0 942200 -19.722294 -19.722294 -0.023078808 -0.035326677 -0.22685287 0.19294312 -19.722294 0 942300 -19.722296 -19.722296 -0.0059188473 -0.11988809 0.063359421 0.038772129 -19.722296 0 942400 -19.722297 -19.722297 0.0020320873 -0.022525803 0.040769312 -0.012147246 -19.722297 0 942500 -19.722298 -19.722298 -0.0010868289 -0.0052830952 0.056182345 -0.054159737 -19.722298 0 942600 -19.722298 -19.722298 0.011375919 0.013238777 0.018125123 0.0027638573 -19.722298 0 942700 -19.722298 -19.722298 -0.0045441811 -0.022609539 -0.024971408 0.033948404 -19.722298 0 942800 -19.722298 -19.722298 -0.0093873885 0.0022651971 -0.015117923 -0.015309439 -19.722298 0 942836 -19.722298 -19.722298 -0.00026369248 -0.0010963445 -0.00044304175 0.00074830886 -19.722298 0 Loop time of 18.1309 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7209240162 -19.7222976593 -19.7222976593 Force two-norm initial, final = 0.182458 8.53704e-06 Force max component initial, final = 0.175145 4.59669e-06 Final line search alpha, max atom move = 1 4.59669e-06 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.473 | 17.473 | 17.473 | 0.0 | 96.37 Neigh | 0.29746 | 0.29746 | 0.29746 | 0.0 | 1.64 Comm | 0.10492 | 0.10492 | 0.10492 | 0.0 | 0.58 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0012152 | 0.0012152 | 0.0012152 | 0.0 | 0.01 Other | | 0.2542 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135063 ave 135063 max 135063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135063 Ave neighs/atom = 1164.34 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 942836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942836 -19.731649 -19.731649 -11.068804 -10.006815 7.3864818 -30.586078 -19.731649 0 942900 -19.732397 -19.732397 2.1889543 1.0040538 2.1858045 3.3770046 -19.732397 0 943000 -19.732415 -19.732415 -0.083876798 0.22321295 -0.36326829 -0.11157505 -19.732415 0 943100 -19.732417 -19.732417 -0.030511402 -0.13070931 -0.32925795 0.36843306 -19.732417 0 943200 -19.73242 -19.73242 -0.068022137 -0.06119829 -0.066695578 -0.076172543 -19.73242 0 943300 -19.732422 -19.732422 -0.03405404 -0.013950735 0.0064566132 -0.094667997 -19.732422 0 943400 -19.732422 -19.732422 -0.0031587755 -0.0092068777 -0.0051211259 0.0048516772 -19.732422 0 943500 -19.732422 -19.732422 0.0019503359 0.00066696627 0.0013379642 0.0038460773 -19.732422 0 943600 -19.732422 -19.732422 -0.0010180887 -0.0010198589 -0.00096952768 -0.0010648795 -19.732422 0 943700 -19.732422 -19.732422 -0.00053193404 -0.00019921155 -0.00011347953 -0.001283111 -19.732422 0 943800 -19.732422 -19.732422 1.5872591e-06 7.7898449e-06 9.1755193e-06 -1.2203587e-05 -19.732422 0 943893 -19.732422 -19.732422 1.5474663e-09 5.0588587e-06 -4.9292141e-06 -1.2500221e-07 -19.732422 0 Loop time of 21.6674 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7316494925 -19.7324218672 -19.7324218672 Force two-norm initial, final = 0.140799 4.15436e-08 Force max component initial, final = 0.128243 2.12055e-08 Final line search alpha, max atom move = 0.5 1.06028e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.165 | 21.165 | 21.165 | 0.0 | 97.68 Neigh | 0.083343 | 0.083343 | 0.083343 | 0.0 | 0.38 Comm | 0.11155 | 0.11155 | 0.11155 | 0.0 | 0.51 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0014029 | 0.0014029 | 0.0014029 | 0.0 | 0.01 Other | | 0.3056 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135143 ave 135143 max 135143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135143 Ave neighs/atom = 1165.03 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 : 943893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943893 -19.737377 -19.737377 -5.8746219 -11.631373 9.8937021 -15.886194 -19.737377 0 943900 -19.737554 -19.737554 -0.5598067 1.6842808 -2.2400216 -1.1236792 -19.737554 0 944000 -19.73763 -19.73763 -0.21030056 -0.22823813 -0.034214808 -0.36844874 -19.73763 0 944100 -19.737639 -19.737639 0.10160408 0.12628536 0.26073788 -0.082210994 -19.737639 0 944200 -19.73764 -19.73764 0.03864854 -0.03584662 0.11200345 0.039788786 -19.73764 0 944300 -19.737641 -19.737641 -0.011068054 -0.012827426 -0.019778741 -0.00059799555 -19.737641 0 944400 -19.737641 -19.737641 -0.020104987 -0.019044011 -0.016230636 -0.025040315 -19.737641 0 944500 -19.737641 -19.737641 -0.0073832996 -0.01057773 -0.011194228 -0.00037794024 -19.737641 0 944600 -19.737641 -19.737641 -0.0003423408 -0.01625898 -0.0080745422 0.023306499 -19.737641 0 944633 -19.737641 -19.737641 -1.0125492e-05 2.5699834e-05 -3.6177428e-05 -1.9898882e-05 -19.737641 0 Loop time of 15.3094 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7373770683 -19.7376407547 -19.7376407547 Force two-norm initial, final = 0.0935746 2.18547e-06 Force max component initial, final = 0.0665863 3.99693e-07 Final line search alpha, max atom move = 0.5 1.99846e-07 Iterations, force evaluations = 740 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.86 | 14.86 | 14.86 | 0.0 | 97.07 Neigh | 0.14876 | 0.14876 | 0.14876 | 0.0 | 0.97 Comm | 0.083391 | 0.083391 | 0.083391 | 0.0 | 0.54 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.01 Other | | 0.2157 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135191 ave 135191 max 135191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135191 Ave neighs/atom = 1165.44 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 944633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944633 -19.737805 -19.737805 -0.23431949 -12.14013 11.878992 -0.44182026 -19.737805 0 944700 -19.737867 -19.737867 -0.125422 -0.17704629 -0.096681956 -0.10253777 -19.737867 0 944800 -19.737868 -19.737868 -0.07236056 -0.038428191 -0.11583647 -0.062817021 -19.737868 0 944900 -19.737869 -19.737869 -0.11776271 -0.084776476 -0.25642899 -0.012082645 -19.737869 0 945000 -19.737869 -19.737869 -0.029169764 -0.013119291 -0.061476833 -0.012913169 -19.737869 0 945100 -19.737869 -19.737869 -0.011241366 -0.019957448 -0.016567901 0.0028012507 -19.737869 0 945200 -19.737869 -19.737869 -0.013949004 -0.0068202613 -0.0032069876 -0.031819762 -19.737869 0 945300 -19.737869 -19.737869 -0.0017584734 -0.0031356018 0.0020592543 -0.0041990728 -19.737869 0 945400 -19.737869 -19.737869 -0.002775636 -0.0031650523 -0.0026369754 -0.0025248804 -19.737869 0 945500 -19.737869 -19.737869 -0.0027391442 -0.00284957 -0.003349031 -0.0020188318 -19.737869 0 945600 -19.737869 -19.737869 -0.00068457457 -0.00075156506 -0.0024120034 0.0011098447 -19.737869 0 945700 -19.737869 -19.737869 0.00025697919 0.0002236345 0.00021909447 0.0003282086 -19.737869 0 945800 -19.737869 -19.737869 0.00078855802 0.0015785466 0.00092750728 -0.00014037985 -19.737869 0 945900 -19.737869 -19.737869 -3.6497039e-06 -1.2916214e-06 1.4850676e-06 -1.1142558e-05 -19.737869 0 946000 -19.737869 -19.737869 -3.023845e-05 -3.2927084e-05 -2.8277703e-05 -2.9510562e-05 -19.737869 0 946041 -19.737869 -19.737869 2.1615204e-09 -2.8595817e-08 4.0677299e-08 -5.5969207e-09 -19.737869 0 Loop time of 28.8386 on 1 procs for 1408 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 = -19.7378050617 -19.7378691938 -19.7378691938 Force two-norm initial, final = 0.0715504 4.14699e-09 Force max component initial, final = 0.0508762 7.79057e-10 Final line search alpha, max atom move = 0.5 3.89529e-10 Iterations, force evaluations = 1408 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.27 | 28.27 | 28.27 | 0.0 | 98.03 Neigh | 0.009531 | 0.009531 | 0.009531 | 0.0 | 0.03 Comm | 0.14439 | 0.14439 | 0.14439 | 0.0 | 0.50 Output | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.00 Modify | 0.0019581 | 0.0019581 | 0.0019581 | 0.0 | 0.01 Other | | 0.4118 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135224 ave 135224 max 135224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135224 Ave neighs/atom = 1165.72 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 : 946041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946041 -19.734035 -19.734035 4.5046225 -11.541689 12.801215 12.254341 -19.734035 0 946100 -19.734168 -19.734168 -0.029141648 0.020856873 0.31669284 -0.42497465 -19.734168 0 946200 -19.734172 -19.734172 0.082309896 0.11044084 0.19039455 -0.053905697 -19.734172 0 946300 -19.734172 -19.734172 0.12687132 0.19981396 0.067341373 0.11345863 -19.734172 0 946400 -19.734173 -19.734173 -0.10366691 -0.084522536 -0.095439049 -0.13103913 -19.734173 0 946500 -19.734173 -19.734173 -0.0088827733 -0.014338136 -0.023010977 0.010700792 -19.734173 0 946600 -19.734173 -19.734173 -0.0020606217 -0.0034689179 -0.0023043219 -0.00040862514 -19.734173 0 946700 -19.734173 -19.734173 -0.001177339 -0.00097457774 -0.0010679656 -0.0014894738 -19.734173 0 946716 -19.734173 -19.734173 6.3552205e-05 -5.1328049e-05 -0.00015232069 0.00039430536 -19.734173 0 Loop time of 13.8501 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7340349374 -19.7341728363 -19.7341728363 Force two-norm initial, final = 0.089339 2.19523e-06 Force max component initial, final = 0.0536462 1.65236e-06 Final line search alpha, max atom move = 1 1.65236e-06 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.533 | 13.533 | 13.533 | 0.0 | 97.71 Neigh | 0.048678 | 0.048678 | 0.048678 | 0.0 | 0.35 Comm | 0.071567 | 0.071567 | 0.071567 | 0.0 | 0.52 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.00 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.01 Other | | 0.1959 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135093 ave 135093 max 135093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135093 Ave neighs/atom = 1164.59 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 : 946716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946716 -19.727881 -19.727881 7.4179245 -10.236949 12.477715 20.013007 -19.727881 0 946800 -19.728163 -19.728163 0.27887285 -1.1353117 1.0533365 0.91859369 -19.728163 0 946900 -19.728164 -19.728164 -0.012412805 0.0032704659 -0.0097454873 -0.030763392 -19.728164 0 947000 -19.728164 -19.728164 -0.01557155 -0.019590762 -0.039226807 0.01210292 -19.728164 0 947100 -19.728164 -19.728164 0.0016242415 0.0008570054 0.00060291619 0.0034128029 -19.728164 0 947200 -19.728164 -19.728164 0.001551516 0.0032724936 -0.0021025126 0.0034845669 -19.728164 0 947300 -19.728164 -19.728164 0.00011625224 -0.00031993133 0.00031439818 0.00035428987 -19.728164 0 947400 -19.728164 -19.728164 3.1316142e-06 -1.446347e-05 -5.9701663e-07 2.4455329e-05 -19.728164 0 947421 -19.728164 -19.728164 3.5953594e-07 7.3518757e-06 3.394751e-07 -6.612743e-06 -19.728164 0 Loop time of 14.2477 on 1 procs for 705 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 = -19.7278807401 -19.7281636846 -19.7281636846 Force two-norm initial, final = 0.109043 5.23565e-08 Force max component initial, final = 0.0838787 3.08261e-08 Final line search alpha, max atom move = 0.5 1.5413e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.915 | 13.915 | 13.915 | 0.0 | 97.67 Neigh | 0.054736 | 0.054736 | 0.054736 | 0.0 | 0.38 Comm | 0.074025 | 0.074025 | 0.074025 | 0.0 | 0.52 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.01 Other | | 0.2022 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135008 ave 135008 max 135008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135008 Ave neighs/atom = 1163.86 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947421 -19.721004 -19.721004 8.4875858 -8.5787116 11.183404 22.858065 -19.721004 0 947500 -19.721353 -19.721353 -0.096288404 0.77804243 -0.37307792 -0.69382973 -19.721353 0 947600 -19.721355 -19.721355 -0.019712352 -0.10035022 0.10709887 -0.06588571 -19.721355 0 947700 -19.721355 -19.721355 -0.015247736 -0.046150114 0.0064450128 -0.0060381075 -19.721355 0 947800 -19.721355 -19.721355 0.00024980015 0.00010507817 0.000283596 0.00036072628 -19.721355 0 947817 -19.721355 -19.721355 -5.8682756e-05 -0.00037814198 0.00032120674 -0.00011911303 -19.721355 0 Loop time of 8.17264 on 1 procs for 396 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7210035079 -19.7213552329 -19.7213552329 Force two-norm initial, final = 0.114136 2.67314e-06 Force max component initial, final = 0.0958217 1.58581e-06 Final line search alpha, max atom move = 0.5 7.92905e-07 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9488 | 7.9488 | 7.9488 | 0.0 | 97.26 Neigh | 0.064263 | 0.064263 | 0.064263 | 0.0 | 0.79 Comm | 0.044046 | 0.044046 | 0.044046 | 0.0 | 0.54 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.01 Other | | 0.1148 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134972 ave 134972 max 134972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134972 Ave neighs/atom = 1163.55 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947817 -19.714537 -19.714537 8.1903391 -6.7751096 9.3611315 21.984995 -19.714537 0 947900 -19.714852 -19.714852 0.058858997 0.56011823 -1.1221195 0.73857827 -19.714852 0 948000 -19.714858 -19.714858 0.011324003 0.018206596 0.048365757 -0.032600343 -19.714858 0 948100 -19.714858 -19.714858 0.0024264318 0.0026532471 0.0061835979 -0.0015575497 -19.714858 0 948200 -19.714858 -19.714858 -0.001322804 0.0034028565 -0.0061311934 -0.0012400752 -19.714858 0 948300 -19.714858 -19.714858 0.0011893145 -0.017062639 0.010850392 0.0097801909 -19.714858 0 948400 -19.714858 -19.714858 0.0012339944 0.00096634976 0.0001069891 0.0026286443 -19.714858 0 948500 -19.714858 -19.714858 3.7001592e-06 -0.00035993365 0.00017237199 0.00019866214 -19.714858 0 948600 -19.714858 -19.714858 2.161799e-05 7.801016e-05 8.7325149e-05 -0.00010048134 -19.714858 0 948694 -19.714858 -19.714858 0.00010193413 -3.2492926e-05 0.00021321396 0.00012508137 -19.714858 0 Loop time of 17.9227 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7145365678 -19.7148576301 -19.7148576301 Force two-norm initial, final = 0.105684 1.11043e-06 Force max component initial, final = 0.0921827 8.94136e-07 Final line search alpha, max atom move = 1 8.94136e-07 Iterations, force evaluations = 877 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.499 | 17.499 | 17.499 | 0.0 | 97.63 Neigh | 0.074031 | 0.074031 | 0.074031 | 0.0 | 0.41 Comm | 0.093085 | 0.093085 | 0.093085 | 0.0 | 0.52 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.01 Other | | 0.2554 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134964 ave 134964 max 134964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134964 Ave neighs/atom = 1163.48 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 : 948694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948694 -19.709138 -19.709138 6.8984953 -5.1391081 7.2443843 18.59021 -19.709138 0 948700 -19.709294 -19.709294 -2.6234094 -10.787682 -1.2686926 4.1861463 -19.709294 0 948800 -19.70937 -19.70937 -0.30177306 -0.11632402 -0.5516851 -0.23731007 -19.70937 0 948900 -19.70937 -19.70937 0.010513795 0.021723259 0.0071785314 0.0026395929 -19.70937 0 949000 -19.70937 -19.70937 0.0020351781 -0.010821687 0.022787927 -0.0058607054 -19.70937 0 949100 -19.70937 -19.70937 0.00095100648 0.0013681289 0.00068906496 0.00079582555 -19.70937 0 949200 -19.70937 -19.70937 5.8726115e-05 -0.00017539742 0.00023758945 0.00011398632 -19.70937 0 949300 -19.70937 -19.70937 -8.6975627e-05 0.00012906755 -7.057207e-05 -0.00031942236 -19.70937 0 949400 -19.70937 -19.70937 -7.9270368e-06 2.1280387e-05 -9.3131065e-05 4.8069567e-05 -19.70937 0 949500 -19.70937 -19.70937 -2.3003945e-05 0.00011289076 -0.00017133651 -1.0566085e-05 -19.70937 0 949600 -19.70937 -19.70937 9.6426582e-07 3.9586426e-07 4.5703624e-06 -2.0734292e-06 -19.70937 0 949612 -19.70937 -19.70937 -1.1339388e-05 -2.0989966e-05 -1.8726128e-05 5.6979292e-06 -19.70937 0 Loop time of 18.923 on 1 procs for 918 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 = -19.7091381147 -19.7093699854 -19.7093699854 Force two-norm initial, final = 0.0877414 1.41234e-07 Force max component initial, final = 0.0779659 8.80543e-08 Final line search alpha, max atom move = 0.5 4.40271e-08 Iterations, force evaluations = 918 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.496 | 18.496 | 18.496 | 0.0 | 97.75 Neigh | 0.058668 | 0.058668 | 0.058668 | 0.0 | 0.31 Comm | 0.097504 | 0.097504 | 0.097504 | 0.0 | 0.52 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.00 Modify | 0.0012536 | 0.0012536 | 0.0012536 | 0.0 | 0.01 Other | | 0.2688 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134863 ave 134863 max 134863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134863 Ave neighs/atom = 1162.61 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 : 949612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949612 -19.705159 -19.705159 5.1247888 -3.5385768 5.0901027 13.822841 -19.705159 0 949700 -19.705289 -19.705289 0.47964274 0.47922242 0.64265224 0.31705357 -19.705289 0 949800 -19.705291 -19.705291 -0.035386145 -0.048106431 0.0062104326 -0.064262436 -19.705291 0 949900 -19.705291 -19.705291 -0.011752256 0.0065891088 -0.084578202 0.042732326 -19.705291 0 950000 -19.705291 -19.705291 -0.004156663 -0.015323999 -0.0043131705 0.0071671804 -19.705291 0 950100 -19.705291 -19.705291 -0.0068847871 -0.010684806 -0.015835014 0.0058654594 -19.705291 0 950200 -19.705291 -19.705291 -0.00067862717 0.00071967745 -0.00074293053 -0.0020126284 -19.705291 0 950300 -19.705291 -19.705291 8.1861708e-05 -9.096385e-05 0.00018471066 0.00015183831 -19.705291 0 950319 -19.705291 -19.705291 3.7817711e-05 3.7867395e-05 3.755177e-05 3.8033968e-05 -19.705291 0 Loop time of 14.4151 on 1 procs for 707 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 = -19.7051590911 -19.7052909357 -19.7052909357 Force two-norm initial, final = 0.0645652 4.66005e-07 Force max component initial, final = 0.0579831 1.59539e-07 Final line search alpha, max atom move = 0.5 7.97693e-08 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.096 | 14.096 | 14.096 | 0.0 | 97.79 Neigh | 0.037582 | 0.037582 | 0.037582 | 0.0 | 0.26 Comm | 0.074637 | 0.074637 | 0.074637 | 0.0 | 0.52 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.01 Other | | 0.2058 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134818 ave 134818 max 134818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134818 Ave neighs/atom = 1162.22 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 : 950319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950319 -19.702775 -19.702775 3.0976305 -2.0180634 2.9784576 8.3324971 -19.702775 0 950400 -19.702826 -19.702826 -0.32719033 -0.0093778852 -0.80214517 -0.17004794 -19.702826 0 950500 -19.702828 -19.702828 -0.10911321 -0.20964261 0.041921893 -0.15961892 -19.702828 0 950600 -19.702828 -19.702828 -0.088882303 0.0014735959 -0.19795562 -0.070164886 -19.702828 0 950700 -19.702828 -19.702828 0.030920922 0.044883698 0.021249357 0.026629711 -19.702828 0 950800 -19.702828 -19.702828 0.0023462332 0.0026849966 0.0010069847 0.0033467181 -19.702828 0 950900 -19.702828 -19.702828 -0.0011337624 -0.0033524041 -0.00056390359 0.0005150205 -19.702828 0 951000 -19.702828 -19.702828 -0.0026489872 -0.00041803388 -0.0030546815 -0.0044742463 -19.702828 0 951100 -19.702828 -19.702828 0.0004827818 0.00058513331 0.00055083652 0.00031237558 -19.702828 0 951200 -19.702828 -19.702828 -1.6072731e-06 1.0592253e-06 -4.2805986e-06 -1.6004461e-06 -19.702828 0 951300 -19.702828 -19.702828 -5.5001777e-08 -8.5602451e-08 -2.6881412e-08 -5.2521467e-08 -19.702828 0 951384 -19.702828 -19.702828 6.490321e-09 6.3361026e-09 2.2873867e-09 1.0847474e-08 -19.702828 0 Loop time of 21.5872 on 1 procs for 1065 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7027753306 -19.7028281809 -19.7028281809 Force two-norm initial, final = 0.0387477 5.41469e-11 Force max component initial, final = 0.0349577 4.55083e-11 Final line search alpha, max atom move = 1 4.55083e-11 Iterations, force evaluations = 1065 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.146 | 21.146 | 21.146 | 0.0 | 97.95 Neigh | 0.021159 | 0.021159 | 0.021159 | 0.0 | 0.10 Comm | 0.10964 | 0.10964 | 0.10964 | 0.0 | 0.51 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.0014434 | 0.0014434 | 0.0014434 | 0.0 | 0.01 Other | | 0.3091 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134814 ave 134814 max 134814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134814 Ave neighs/atom = 1162.19 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 : 951384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951384 -19.702066 -19.702066 0.9867651 -0.54696119 0.91469085 2.5925656 -19.702066 0 951400 -19.702075 -19.702075 0.16072695 -0.1457257 -1.24701 1.8749165 -19.702075 0 951500 -19.702077 -19.702077 0.11052549 0.12208182 0.090366218 0.11912845 -19.702077 0 951600 -19.702078 -19.702078 -0.0015099044 -0.01976986 0.039249478 -0.024009331 -19.702078 0 951700 -19.702078 -19.702078 -0.0034573259 0.00024762291 -0.0018931828 -0.0087264176 -19.702078 0 951800 -19.702078 -19.702078 0.010449352 0.019835728 -0.0041179898 0.015630316 -19.702078 0 951900 -19.702078 -19.702078 0.011598659 0.019788246 0.0043942704 0.010613461 -19.702078 0 952000 -19.702078 -19.702078 0.01176621 0.015354431 0.026069236 -0.0061250363 -19.702078 0 952100 -19.702078 -19.702078 0.003657058 -0.013260007 0.010119315 0.014111867 -19.702078 0 952200 -19.702078 -19.702078 -0.00099927302 -0.00097453672 -0.00058545376 -0.0014378286 -19.702078 0 952300 -19.702078 -19.702078 0.00037536989 0.00015285693 0.00053301789 0.00044023485 -19.702078 0 952400 -19.702078 -19.702078 -0.00022959639 -0.00029170978 -8.4423023e-05 -0.00031265636 -19.702078 0 952500 -19.702078 -19.702078 -3.5491881e-06 -1.5132841e-06 -5.8303901e-06 -3.30389e-06 -19.702078 0 952600 -19.702078 -19.702078 -3.3157188e-09 -5.549033e-09 -4.3801191e-09 -1.8004149e-11 -19.702078 0 952616 -19.702078 -19.702078 4.5694903e-09 1.1515218e-08 5.7735177e-09 -3.5802652e-09 -19.702078 0 Loop time of 25.0788 on 1 procs for 1232 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7020661586 -19.7020777182 -19.7020777182 Force two-norm initial, final = 0.0122244 5.88512e-11 Force max component initial, final = 0.0108777 4.83164e-11 Final line search alpha, max atom move = 1 4.83164e-11 Iterations, force evaluations = 1232 2459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.579 | 24.579 | 24.579 | 0.0 | 98.01 Neigh | 0.013553 | 0.013553 | 0.013553 | 0.0 | 0.05 Comm | 0.12692 | 0.12692 | 0.12692 | 0.0 | 0.51 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.0017147 | 0.0017147 | 0.0017147 | 0.0 | 0.01 Other | | 0.3571 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134794 ave 134794 max 134794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134794 Ave neighs/atom = 1162.02 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 : 952616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952616 -19.70305 -19.70305 -1.1708231 0.77782594 -1.0846604 -3.2056348 -19.70305 0 952700 -19.703064 -19.703064 0.034822084 0.038111861 -0.0072745893 0.073628981 -19.703064 0 952800 -19.703064 -19.703064 0.044261464 0.043799091 0.11756982 -0.028584518 -19.703064 0 952900 -19.703064 -19.703064 0.022713694 -0.013371194 0.087885864 -0.006373588 -19.703064 0 953000 -19.703065 -19.703065 0.0062909818 0.011649388 0.0014840094 0.0057395477 -19.703065 0 953100 -19.703065 -19.703065 0.0059803927 0.0070537956 0.0032005763 0.007686806 -19.703065 0 953200 -19.703065 -19.703065 1.6363844e-05 -2.6483792e-05 7.5302632e-08 7.550002e-05 -19.703065 0 953300 -19.703065 -19.703065 8.0329306e-07 -1.7187777e-06 2.1245914e-06 2.0040654e-06 -19.703065 0 953322 -19.703065 -19.703065 1.6947475e-09 -4.6834616e-08 1.5548797e-08 3.6370062e-08 -19.703065 0 Loop time of 14.3075 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7030503927 -19.7030646086 -19.7030646086 Force two-norm initial, final = 0.0150152 1.32423e-08 Force max component initial, final = 0.0134503 2.89398e-09 Final line search alpha, max atom move = 0.5 1.44699e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.014 | 14.014 | 14.014 | 0.0 | 97.95 Neigh | 0.013974 | 0.013974 | 0.013974 | 0.0 | 0.10 Comm | 0.07277 | 0.07277 | 0.07277 | 0.0 | 0.51 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.01 Other | | 0.2053 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134817 ave 134817 max 134817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134817 Ave neighs/atom = 1162.22 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 : 953322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953322 -19.705696 -19.705696 -3.1847524 2.2082581 -3.0583476 -8.7041676 -19.705696 0 953400 -19.705754 -19.705754 -0.12140429 -0.098243928 -0.31029498 0.044326035 -19.705754 0 953500 -19.705755 -19.705755 -0.034153969 0.067376214 -0.054405322 -0.1154328 -19.705755 0 953600 -19.705755 -19.705755 -0.012151968 -0.0027826247 0.0019366657 -0.035609946 -19.705755 0 953700 -19.705755 -19.705755 0.0027151481 0.00091583019 0.0048386575 0.0023909565 -19.705755 0 953800 -19.705755 -19.705755 0.0021208369 -0.0020586445 0.0081454472 0.00027570801 -19.705755 0 953900 -19.705755 -19.705755 0.0054824517 0.0068074497 0.0084678772 0.0011720281 -19.705755 0 954000 -19.705755 -19.705755 0.0035646103 0.011224504 0.0029059415 -0.0034366149 -19.705755 0 954100 -19.705755 -19.705755 0.00074182668 0.003880433 -0.002628123 0.00097317003 -19.705755 0 954200 -19.705755 -19.705755 0.00073951093 -0.0060113999 0.0073537045 0.00087622819 -19.705755 0 954300 -19.705755 -19.705755 -0.00063155938 -0.0034539698 -0.0013248059 0.0028840975 -19.705755 0 954400 -19.705755 -19.705755 -0.0028690941 -0.0047290118 -0.0029500237 -0.00092824682 -19.705755 0 954500 -19.705755 -19.705755 1.5753292e-05 2.2917998e-05 1.0925552e-05 1.3416326e-05 -19.705755 0 954600 -19.705755 -19.705755 -1.3956095e-07 -9.7574661e-08 -2.0005017e-07 -1.2105803e-07 -19.705755 0 954620 -19.705755 -19.705755 4.1372337e-09 2.3668729e-08 2.8529571e-09 -1.4109985e-08 -19.705755 0 Loop time of 26.3637 on 1 procs for 1298 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.70569591 -19.7057553076 -19.7057553076 Force two-norm initial, final = 0.0404796 1.56744e-10 Force max component initial, final = 0.03652 9.92942e-11 Final line search alpha, max atom move = 1 9.92942e-11 Iterations, force evaluations = 1298 2595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.819 | 25.819 | 25.819 | 0.0 | 97.93 Neigh | 0.032148 | 0.032148 | 0.032148 | 0.0 | 0.12 Comm | 0.13401 | 0.13401 | 0.13401 | 0.0 | 0.51 Output | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.00 Modify | 0.001745 | 0.001745 | 0.001745 | 0.0 | 0.01 Other | | 0.3766 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134821 ave 134821 max 134821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134821 Ave neighs/atom = 1162.25 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954620 -19.709905 -19.709905 -5.0628452 3.4854492 -4.9842085 -13.689776 -19.709905 0 954700 -19.710043 -19.710043 -0.014988944 -0.026150301 -0.025310353 0.0064938209 -19.710043 0 954800 -19.710043 -19.710043 -0.006856948 -0.010989235 -0.0029278463 -0.0066537623 -19.710043 0 954900 -19.710043 -19.710043 -0.006946202 -0.0084854772 -0.014468231 0.0021151019 -19.710043 0 955000 -19.710043 -19.710043 0.089128742 0.12316334 0.1235741 0.020648786 -19.710043 0 955100 -19.710043 -19.710043 -0.0031701827 -0.010957128 0.0073409178 -0.0058943378 -19.710043 0 955200 -19.710043 -19.710043 0.0020002575 0.0022917331 0.0039996269 -0.0002905875 -19.710043 0 955300 -19.710043 -19.710043 1.5720294e-05 0.00041181803 0.00019774332 -0.00056240046 -19.710043 0 955400 -19.710043 -19.710043 -0.00063302241 -0.0022291086 0.00036450118 -3.4459824e-05 -19.710043 0 955500 -19.710043 -19.710043 0.00083953462 0.0017925093 0.00027212388 0.0004539707 -19.710043 0 955501 -19.710043 -19.710043 -0.00030627801 0.00013208063 -0.0016536298 0.00060271516 -19.710043 0 Loop time of 18.1428 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7099049853 -19.7100433901 -19.7100433901 Force two-norm initial, final = 0.0638342 7.53234e-06 Force max component initial, final = 0.0574326 6.93659e-06 Final line search alpha, max atom move = 1 6.93659e-06 Iterations, force evaluations = 881 1761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.735 | 17.735 | 17.735 | 0.0 | 97.75 Neigh | 0.051342 | 0.051342 | 0.051342 | 0.0 | 0.28 Comm | 0.093916 | 0.093916 | 0.093916 | 0.0 | 0.52 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.01 Other | | 0.2608 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134905 ave 134905 max 134905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134905 Ave neighs/atom = 1162.97 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 : 955501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955501 -19.715469 -19.715469 -6.6041786 4.8961949 -6.8770429 -17.831688 -19.715469 0 955600 -19.715694 -19.715694 0.20919807 -0.1726924 0.50105779 0.29922882 -19.715694 0 955700 -19.715698 -19.715698 -0.15705516 -0.43696243 0.15602288 -0.19022594 -19.715698 0 955800 -19.7157 -19.7157 0.017774569 0.23157019 -0.014942247 -0.16330423 -19.7157 0 955900 -19.715702 -19.715702 0.021962158 0.10092104 -0.090167962 0.055133392 -19.715702 0 956000 -19.715702 -19.715702 -0.0041751724 -0.002040211 -0.0087654003 -0.0017199058 -19.715702 0 956100 -19.715702 -19.715702 0.0018096343 0.0027349331 0.0022781476 0.00041582221 -19.715702 0 956200 -19.715702 -19.715702 4.3048286e-05 4.7286899e-06 0.000165281 -4.0864832e-05 -19.715702 0 956214 -19.715702 -19.715702 3.1153621e-07 -3.109622e-05 -1.4634624e-05 4.6665453e-05 -19.715702 0 Loop time of 14.6894 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7154689075 -19.7157016776 -19.7157016776 Force two-norm initial, final = 0.0840058 2.81373e-07 Force max component initial, final = 0.0747976 1.95752e-07 Final line search alpha, max atom move = 0.5 9.78761e-08 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.346 | 14.346 | 14.346 | 0.0 | 97.66 Neigh | 0.056931 | 0.056931 | 0.056931 | 0.0 | 0.39 Comm | 0.076223 | 0.076223 | 0.076223 | 0.0 | 0.52 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.01 Other | | 0.2093 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134945 ave 134945 max 134945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134945 Ave neighs/atom = 1163.32 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 : 956214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956214 -19.72199 -19.72199 -7.5488411 6.4110451 -8.6587176 -20.398851 -19.72199 0 956300 -19.722295 -19.722295 0.04366959 -0.2868905 0.3625825 0.05531677 -19.722295 0 956400 -19.722298 -19.722298 0.08240343 0.13441442 -0.112959 0.22575487 -19.722298 0 956500 -19.722299 -19.722299 0.19372537 0.10757592 0.19328981 0.28031037 -19.722299 0 956600 -19.7223 -19.7223 0.0026300223 -0.027238782 0.025183 0.0099458487 -19.7223 0 956700 -19.7223 -19.7223 0.011913044 0.012722478 0.011941526 0.011075126 -19.7223 0 956797 -19.7223 -19.7223 5.2031024e-05 0.00014067173 0.00011033961 -9.4918276e-05 -19.7223 0 Loop time of 11.9816 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7219895538 -19.7222995395 -19.7222995395 Force two-norm initial, final = 0.098162 1.03741e-06 Force max component initial, final = 0.085549 5.89744e-07 Final line search alpha, max atom move = 1 5.89744e-07 Iterations, force evaluations = 583 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.655 | 11.655 | 11.655 | 0.0 | 97.27 Neigh | 0.090779 | 0.090779 | 0.090779 | 0.0 | 0.76 Comm | 0.064577 | 0.064577 | 0.064577 | 0.0 | 0.54 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.01 Other | | 0.1705 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134923 ave 134923 max 134923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134923 Ave neighs/atom = 1163.13 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 : 956797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956797 -19.728763 -19.728763 -7.6753275 7.9934906 -10.256285 -20.763189 -19.728763 0 956800 -19.728787 -19.728787 1.3466566 -4.529512 4.5559454 4.0135365 -19.728787 0 956900 -19.729083 -19.729083 0.10691109 0.10523811 0.74010696 -0.5246118 -19.729083 0 957000 -19.729086 -19.729086 -0.03870792 0.13099354 0.054095013 -0.30121232 -19.729086 0 957100 -19.729087 -19.729087 0.1622505 0.010838626 0.18893867 0.2869742 -19.729087 0 957200 -19.72909 -19.72909 0.022034653 -0.0030543689 0.0034018286 0.0657565 -19.72909 0 957300 -19.72909 -19.72909 -0.011335098 -0.030564595 -0.0051891602 0.0017484603 -19.72909 0 957400 -19.72909 -19.72909 -7.4988669e-06 -1.1214238e-05 -1.2510013e-05 1.2276508e-06 -19.72909 0 957500 -19.72909 -19.72909 5.319652e-06 2.186369e-06 8.5520899e-06 5.2204972e-06 -19.72909 0 957508 -19.72909 -19.72909 3.3127394e-09 4.0177547e-07 -6.0384687e-07 2.1200961e-07 -19.72909 0 Loop time of 14.5529 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7287626845 -19.7290901644 -19.7290901644 Force two-norm initial, final = 0.10412 5.7742e-09 Force max component initial, final = 0.0870573 2.53158e-09 Final line search alpha, max atom move = 0.5 1.26579e-09 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.192 | 14.192 | 14.192 | 0.0 | 97.52 Neigh | 0.073979 | 0.073979 | 0.073979 | 0.0 | 0.51 Comm | 0.076632 | 0.076632 | 0.076632 | 0.0 | 0.53 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.01 Other | | 0.2086 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134979 ave 134979 max 134979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134979 Ave neighs/atom = 1163.61 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 : 957508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957508 -19.734652 -19.734652 -6.5050276 9.6745448 -11.495672 -17.693956 -19.734652 0 957600 -19.734895 -19.734895 0.068517686 0.11556763 -0.27198586 0.36197128 -19.734895 0 957700 -19.734903 -19.734903 0.028773079 -0.13410023 0.17159353 0.048825944 -19.734903 0 957800 -19.734903 -19.734903 -0.014565809 -0.14292623 0.16105282 -0.061824023 -19.734903 0 957900 -19.734903 -19.734903 0.0033867218 -0.0020041203 0.00013338644 0.012030899 -19.734903 0 958000 -19.734903 -19.734903 0.0010856152 -0.031983104 -0.012862969 0.048102919 -19.734903 0 958100 -19.734903 -19.734903 0.0027701759 0.0031477797 0.0079712879 -0.0028085399 -19.734903 0 958200 -19.734903 -19.734903 0.0037938821 -0.00022146483 -0.010037589 0.0216407 -19.734903 0 958300 -19.734903 -19.734903 -0.012058886 0.0065225971 0.019621219 -0.062320473 -19.734903 0 958400 -19.734903 -19.734903 0.0022442074 -0.0035101375 -0.0026587878 0.012901547 -19.734903 0 958500 -19.734903 -19.734903 -5.488134e-05 0.00011562387 1.7980398e-05 -0.00029824829 -19.734903 0 958501 -19.734903 -19.734903 -0.00035747227 -0.00042993 -0.0004521744 -0.00019031242 -19.734903 0 Loop time of 20.369 on 1 procs for 993 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7346524406 -19.7349034214 -19.7349034214 Force two-norm initial, final = 0.0984264 2.73736e-06 Force max component initial, final = 0.0741717 1.89545e-06 Final line search alpha, max atom move = 1 1.89545e-06 Iterations, force evaluations = 993 1985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.886 | 19.886 | 19.886 | 0.0 | 97.63 Neigh | 0.086596 | 0.086596 | 0.086596 | 0.0 | 0.43 Comm | 0.10629 | 0.10629 | 0.10629 | 0.0 | 0.52 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.0013821 | 0.0013821 | 0.0013821 | 0.0 | 0.01 Other | | 0.2882 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135052 ave 135052 max 135052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135052 Ave neighs/atom = 1164.24 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 : 958501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958501 -19.738072 -19.738072 -3.6923813 11.165533 -12.118673 -10.124005 -19.738072 0 958600 -19.738185 -19.738185 0.12296875 0.099182313 0.16983868 0.099885254 -19.738185 0 958700 -19.738186 -19.738186 0.083459787 0.10250478 0.088958213 0.058916371 -19.738186 0 958800 -19.738186 -19.738186 0.078243264 0.13161658 0.056360242 0.046752969 -19.738186 0 958900 -19.738186 -19.738186 0.03134409 0.02851852 0.044905979 0.02060777 -19.738186 0 959000 -19.738186 -19.738186 0.00065296377 0.0012341087 0.00052783971 0.00019694293 -19.738186 0 959100 -19.738186 -19.738186 1.1796948e-05 2.5126664e-05 1.375334e-05 -3.4891595e-06 -19.738186 0 959116 -19.738186 -19.738186 -6.7077791e-05 -6.6868777e-05 -8.0761524e-05 -5.3603071e-05 -19.738186 0 Loop time of 12.8196 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7380720945 -19.7381860564 -19.7381860564 Force two-norm initial, final = 0.0816295 4.9614e-07 Force max component initial, final = 0.0507911 3.38523e-07 Final line search alpha, max atom move = 1 3.38523e-07 Iterations, force evaluations = 615 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.539 | 12.539 | 12.539 | 0.0 | 97.81 Neigh | 0.032862 | 0.032862 | 0.032862 | 0.0 | 0.26 Comm | 0.064936 | 0.064936 | 0.064936 | 0.0 | 0.51 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.01 Other | | 0.1816 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135073 ave 135073 max 135073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135073 Ave neighs/atom = 1164.42 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 : 959116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959116 -19.73728 -19.73728 1.0734095 12.257539 -11.762032 2.7247221 -19.73728 0 959200 -19.73735 -19.73735 0.12766654 0.067305603 0.20245923 0.11323479 -19.73735 0 959300 -19.737352 -19.737352 -0.072597626 0.30955398 -0.4795746 -0.047772252 -19.737352 0 959400 -19.737352 -19.737352 0.085073016 -0.0050748455 0.22517918 0.03511471 -19.737352 0 959500 -19.737353 -19.737353 -0.0833383 -0.11472003 -0.09947597 -0.035818901 -19.737353 0 959600 -19.737353 -19.737353 -0.0057189516 0.025206078 -0.016467131 -0.025895802 -19.737353 0 959700 -19.737353 -19.737353 -0.01358973 0.00010442573 -0.015697249 -0.025176367 -19.737353 0 959800 -19.737353 -19.737353 -0.0010895257 -0.013800111 0.0054144008 0.0051171329 -19.737353 0 959900 -19.737353 -19.737353 0.00023179101 -0.00040807346 -0.00076329577 0.0018667422 -19.737353 0 960000 -19.737353 -19.737353 0.0003348433 0.00053774862 0.00065031595 -0.00018353466 -19.737353 0 960100 -19.737353 -19.737353 -1.8727645e-05 -1.5098951e-05 -1.9240597e-05 -2.1843386e-05 -19.737353 0 960123 -19.737353 -19.737353 -7.265299e-07 -2.620196e-06 -2.7440466e-06 3.1846529e-06 -19.737353 0 Loop time of 20.587 on 1 procs for 1007 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7372801242 -19.7373529926 -19.7373529926 Force two-norm initial, final = 0.0725122 2.1777e-08 Force max component initial, final = 0.0513678 1.33459e-08 Final line search alpha, max atom move = 1 1.33459e-08 Iterations, force evaluations = 1007 2013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.156 | 20.156 | 20.156 | 0.0 | 97.91 Neigh | 0.029186 | 0.029186 | 0.029186 | 0.0 | 0.14 Comm | 0.10517 | 0.10517 | 0.10517 | 0.0 | 0.51 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 0.01 Other | | 0.2945 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135022 ave 135022 max 135022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135022 Ave neighs/atom = 1163.98 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 : 960123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960123 -19.731119 -19.731119 7.3105621 12.495767 -10.366102 19.802022 -19.731119 0 960200 -19.731443 -19.731443 -0.24211013 0.0073687092 -0.2353289 -0.49837021 -19.731443 0 960300 -19.73146 -19.73146 0.00066292269 0.021734998 -0.010545875 -0.0092003552 -19.73146 0 960400 -19.731461 -19.731461 0.035805977 -0.012492493 0.039256245 0.08065418 -19.731461 0 960500 -19.731461 -19.731461 0.0016486847 -0.00095200237 0.0026570481 0.0032410084 -19.731461 0 960600 -19.731461 -19.731461 -0.011959906 -0.0017746004 -0.012010369 -0.022094749 -19.731461 0 960700 -19.731461 -19.731461 0.0039177857 0.0067084489 0.00010820053 0.0049367078 -19.731461 0 960800 -19.731461 -19.731461 -0.00078863614 0.00011753503 -0.0012258477 -0.0012575958 -19.731461 0 960900 -19.731461 -19.731461 -0.00011147304 0.00025608317 -3.8288165e-05 -0.00055221414 -19.731461 0 961000 -19.731461 -19.731461 3.038849e-06 -1.8117238e-06 5.0687073e-06 5.8595634e-06 -19.731461 0 961040 -19.731461 -19.731461 6.3595341e-07 1.1392178e-06 5.0777269e-07 2.6086977e-07 -19.731461 0 Loop time of 18.7272 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7311192254 -19.7314610632 -19.7314610632 Force two-norm initial, final = 0.108911 5.40089e-09 Force max component initial, final = 0.0829867 4.77437e-09 Final line search alpha, max atom move = 1 4.77437e-09 Iterations, force evaluations = 917 1831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.26 | 18.26 | 18.26 | 0.0 | 97.50 Neigh | 0.10299 | 0.10299 | 0.10299 | 0.0 | 0.55 Comm | 0.098596 | 0.098596 | 0.098596 | 0.0 | 0.53 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 0.01 Other | | 0.2646 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134950 ave 134950 max 134950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134950 Ave neighs/atom = 1163.36 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961040 -19.719806 -19.719806 13.627054 11.439625 -8.2149604 37.656498 -19.719806 0 961100 -19.72073 -19.72073 -1.1593899 2.2595302 2.2016242 -7.9393241 -19.72073 0 961200 -19.720759 -19.720759 -0.088422932 0.0029737989 -0.060923053 -0.20731954 -19.720759 0 961300 -19.720762 -19.720762 -0.026445802 -0.069652915 0.006937069 -0.01662156 -19.720762 0 961400 -19.720763 -19.720763 -0.0021464885 0.087483294 -0.052376914 -0.041545845 -19.720763 0 961495 -19.720763 -19.720763 2.3090556e-05 0.00024822823 4.9758429e-05 -0.000228715 -19.720763 0 Loop time of 9.31917 on 1 procs for 455 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.719805577 -19.7207626795 -19.7207626795 Force two-norm initial, final = 0.171532 3.56843e-06 Force max component initial, final = 0.157842 1.04078e-06 Final line search alpha, max atom move = 1 1.04078e-06 Iterations, force evaluations = 455 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0172 | 9.0172 | 9.0172 | 0.0 | 96.76 Neigh | 0.11736 | 0.11736 | 0.11736 | 0.0 | 1.26 Comm | 0.052325 | 0.052325 | 0.052325 | 0.0 | 0.56 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.01 Other | | 0.1315 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134845 ave 134845 max 134845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134845 Ave neighs/atom = 1162.46 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961495 -19.704936 -19.704936 18.576694 9.1842063 -5.8213181 52.367195 -19.704936 0 961500 -19.705798 -19.705798 -65.298406 -78.972259 -88.739081 -28.183878 -19.705798 0 961600 -19.706587 -19.706587 -0.27815618 -0.27260194 -0.20027289 -0.3615937 -19.706587 0 961700 -19.706605 -19.706605 -0.060697889 -0.035009171 0.035412431 -0.18249693 -19.706605 0 961800 -19.706605 -19.706605 -0.012634337 0.033821603 -0.12710966 0.055385051 -19.706605 0 961900 -19.706605 -19.706605 0.043898139 0.043604545 0.11892643 -0.030836559 -19.706605 0 962000 -19.706605 -19.706605 -0.00036627569 7.8592466e-05 -0.0033001774 0.0021227579 -19.706605 0 962100 -19.706605 -19.706605 -5.4850298e-05 -0.0001011705 9.0002734e-05 -0.00015338312 -19.706605 0 962200 -19.706605 -19.706605 -6.8809958e-07 -6.9370033e-07 -6.1605132e-07 -7.5454709e-07 -19.706605 0 962227 -19.706605 -19.706605 1.3965093e-07 -1.1727097e-06 7.4751784e-07 8.4414462e-07 -19.706605 0 Loop time of 15.0358 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7049360118 -19.7066052987 -19.7066052987 Force two-norm initial, final = 0.228342 2.45729e-08 Force max component initial, final = 0.219581 5.47733e-09 Final line search alpha, max atom move = 0.5 2.73866e-09 Iterations, force evaluations = 732 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.586 | 14.586 | 14.586 | 0.0 | 97.01 Neigh | 0.15415 | 0.15415 | 0.15415 | 0.0 | 1.03 Comm | 0.0829 | 0.0829 | 0.0829 | 0.0 | 0.55 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.00 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.01 Other | | 0.2119 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134837 ave 134837 max 134837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134837 Ave neighs/atom = 1162.39 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 962227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962227 -19.688596 -19.688596 21.291294 6.2779642 -3.6897666 61.285684 -19.688596 0 962300 -19.690689 -19.690689 3.2493845 2.7692614 1.457387 5.5215051 -19.690689 0 962400 -19.690752 -19.690752 0.060401955 0.045313605 0.087164569 0.048727691 -19.690752 0 962500 -19.690753 -19.690753 -0.043331726 -0.050761445 -0.036774347 -0.042459386 -19.690753 0 962600 -19.690753 -19.690753 0.0040959379 0.018449372 -0.0056546299 -0.0005069283 -19.690753 0 962700 -19.690753 -19.690753 0.0063952296 0.0091384232 0.0042348545 0.0058124113 -19.690753 0 962800 -19.690753 -19.690753 0.00021826007 0.00031897245 0.00011343351 0.00022237425 -19.690753 0 962900 -19.690753 -19.690753 0.00015859805 0.00020998334 0.00011585574 0.00014995506 -19.690753 0 962943 -19.690753 -19.690753 6.0628587e-08 -7.0715271e-07 -3.7823543e-07 1.2672739e-06 -19.690753 0 Loop time of 14.662 on 1 procs for 716 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 = -19.6885960647 -19.6907529056 -19.6907529056 Force two-norm initial, final = 0.263552 6.99513e-08 Force max component initial, final = 0.257103 1.60162e-08 Final line search alpha, max atom move = 0.5 8.0081e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.222 | 14.222 | 14.222 | 0.0 | 97.00 Neigh | 0.14875 | 0.14875 | 0.14875 | 0.0 | 1.01 Comm | 0.08088 | 0.08088 | 0.08088 | 0.0 | 0.55 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.01 Other | | 0.2091 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134691 ave 134691 max 134691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134691 Ave neighs/atom = 1161.13 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 : 962943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962943 -19.67244 -19.67244 21.855087 3.4688425 -2.1739541 64.270374 -19.67244 0 963000 -19.674657 -19.674657 -1.2668219 -0.60662902 -0.97831353 -2.215523 -19.674657 0 963100 -19.674732 -19.674732 -0.0060715393 0.21000163 -0.1799513 -0.04826495 -19.674732 0 963200 -19.674732 -19.674732 0.018085727 -0.0040125518 0.038756657 0.019513076 -19.674732 0 963298 -19.674732 -19.674732 -7.9624621e-07 -9.3041235e-06 9.861041e-06 -2.9456561e-06 -19.674732 0 Loop time of 7.30954 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.672439886 -19.674732234 -19.674732234 Force two-norm initial, final = 0.275054 1.42415e-06 Force max component initial, final = 0.269779 4.44007e-07 Final line search alpha, max atom move = 0.5 2.22004e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0018 | 7.0018 | 7.0018 | 0.0 | 95.79 Neigh | 0.16027 | 0.16027 | 0.16027 | 0.0 | 2.19 Comm | 0.044489 | 0.044489 | 0.044489 | 0.0 | 0.61 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.00 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.01 Other | | 0.1024 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134639 ave 134639 max 134639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134639 Ave neighs/atom = 1160.68 Neighbor list builds = 70 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963298 -19.657429 -19.657429 20.896882 1.1285144 -1.1234551 62.685585 -19.657429 0 963300 -19.657556 -19.657556 -0.96632514 1.8460163 2.0869353 -6.8319271 -19.657556 0 963400 -19.659551 -19.659551 -0.34259497 -0.55226186 -0.17156569 -0.30395734 -19.659551 0 963500 -19.659568 -19.659568 0.085877735 -0.17735488 0.24648289 0.1885052 -19.659568 0 963600 -19.659569 -19.659569 0.081543286 0.086858222 0.25146638 -0.09369474 -19.659569 0 963700 -19.659569 -19.659569 0.042810309 0.061602247 -0.016919336 0.083748017 -19.659569 0 963800 -19.65957 -19.65957 0.0098954755 0.010035348 0.019575678 7.5400995e-05 -19.65957 0 963900 -19.65957 -19.65957 0.014170738 0.02233579 -0.0091647566 0.029341181 -19.65957 0 964000 -19.65957 -19.65957 0.004739514 0.0042555244 0.0031910993 0.0067719181 -19.65957 0 964100 -19.65957 -19.65957 0.0017306353 0.0023806133 0.0013731527 0.00143814 -19.65957 0 964200 -19.65957 -19.65957 1.2604676e-05 6.5008813e-06 -2.7629411e-06 3.4076088e-05 -19.65957 0 964277 -19.65957 -19.65957 6.0743742e-05 0.00013423074 8.9710643e-05 -4.1710153e-05 -19.65957 0 Loop time of 19.9745 on 1 procs for 979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6574291851 -19.6595697148 -19.6595697148 Force two-norm initial, final = 0.267848 7.03302e-07 Force max component initial, final = 0.263289 5.642e-07 Final line search alpha, max atom move = 1 5.642e-07 Iterations, force evaluations = 979 1957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.448 | 19.448 | 19.448 | 0.0 | 97.36 Neigh | 0.13325 | 0.13325 | 0.13325 | 0.0 | 0.67 Comm | 0.10733 | 0.10733 | 0.10733 | 0.0 | 0.54 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.0013149 | 0.0013149 | 0.0013149 | 0.0 | 0.01 Other | | 0.2844 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134556 ave 134556 max 134556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134556 Ave neighs/atom = 1159.97 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964277 -19.644002 -19.644002 19.054542 -0.55003117 -0.47291989 58.186578 -19.644002 0 964300 -19.645608 -19.645608 -2.0675178 -3.3632597 0.16308773 -3.0023816 -19.645608 0 964400 -19.645827 -19.645827 -0.28276011 -1.2915557 -0.65453301 1.0978084 -19.645827 0 964500 -19.64583 -19.64583 -0.040168763 -0.13021054 0.35480028 -0.34509603 -19.64583 0 964600 -19.645832 -19.645832 -0.022263756 0.0020871883 -0.055775156 -0.0131033 -19.645832 0 964700 -19.645832 -19.645832 0.0067089693 0.01797107 0.034444516 -0.032288678 -19.645832 0 964800 -19.645832 -19.645832 0.0092308146 0.0022600424 0.0075933363 0.017839065 -19.645832 0 964900 -19.645832 -19.645832 -0.0021949903 -0.007330635 -0.0029177648 0.0036634289 -19.645832 0 965000 -19.645832 -19.645832 0.00087082812 0.00049720942 0.00093290384 0.0011823711 -19.645832 0 965100 -19.645832 -19.645832 -0.00090753892 -0.0019386039 -0.001316315 0.00053230219 -19.645832 0 965186 -19.645832 -19.645832 -0.0016450894 -0.001817011 -0.00055235247 -0.0025659046 -19.645832 0 Loop time of 18.5233 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6440015507 -19.6458320107 -19.6458320107 Force two-norm initial, final = 0.248592 1.49655e-05 Force max component initial, final = 0.244543 1.07835e-05 Final line search alpha, max atom move = 1 1.07835e-05 Iterations, force evaluations = 909 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.98 | 17.98 | 17.98 | 0.0 | 97.07 Neigh | 0.17655 | 0.17655 | 0.17655 | 0.0 | 0.95 Comm | 0.1017 | 0.1017 | 0.1017 | 0.0 | 0.55 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0012 | 0.0012 | 0.0012 | 0.0 | 0.01 Other | | 0.2632 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134406 ave 134406 max 134406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134406 Ave neighs/atom = 1158.67 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 : 965186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965186 -19.632302 -19.632302 16.791294 -1.5759434 -0.14539113 52.095217 -19.632302 0 965200 -19.633481 -19.633481 1.6961978 1.5429281 1.7626474 1.7830179 -19.633481 0 965300 -19.633767 -19.633767 -0.96260438 -0.4155781 -1.1279849 -1.3442502 -19.633767 0 965400 -19.633768 -19.633768 -0.025078465 -0.18746177 0.18172822 -0.069501844 -19.633768 0 965500 -19.633769 -19.633769 0.030291612 -0.0005702316 0.053161337 0.038283731 -19.633769 0 965600 -19.633769 -19.633769 -0.0033202996 0.0087412736 -0.020694367 0.0019921949 -19.633769 0 965700 -19.633769 -19.633769 -0.00020646757 0.00042857968 -0.00026291274 -0.00078506966 -19.633769 0 965800 -19.633769 -19.633769 3.3800372e-05 7.0135758e-05 -1.9053396e-05 5.0318753e-05 -19.633769 0 Loop time of 12.566 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6323016564 -19.6337690391 -19.6337690391 Force two-norm initial, final = 0.222678 4.78946e-07 Force max component initial, final = 0.219071 2.95118e-07 Final line search alpha, max atom move = 1 2.95118e-07 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.217 | 12.217 | 12.217 | 0.0 | 97.22 Neigh | 0.10196 | 0.10196 | 0.10196 | 0.0 | 0.81 Comm | 0.068069 | 0.068069 | 0.068069 | 0.0 | 0.54 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.00081849 | 0.00081849 | 0.00081849 | 0.0 | 0.01 Other | | 0.1784 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134334 ave 134334 max 134334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134334 Ave neighs/atom = 1158.05 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965800 -19.63278 -19.63278 1.2516835 0.2868589 -0.43062749 3.898819 -19.63278 0 965900 -19.632789 -19.632789 0.007991769 0.0537135 0.02784384 -0.057582033 -19.632789 0 966000 -19.632789 -19.632789 0.0025971646 -0.00088506819 0.019799268 -0.011122706 -19.632789 0 966100 -19.632789 -19.632789 0.00028408619 0.00075069107 0.00069059148 -0.00058902399 -19.632789 0 966155 -19.632789 -19.632789 -5.3568329e-08 -8.6463029e-08 -1.4549838e-08 -5.9692122e-08 -19.632789 0 Loop time of 7.23107 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6327801875 -19.6327894539 -19.6327894539 Force two-norm initial, final = 0.0168011 1.31823e-08 Force max component initial, final = 0.0164042 2.32265e-09 Final line search alpha, max atom move = 0.5 1.16133e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0748 | 7.0748 | 7.0748 | 0.0 | 97.84 Neigh | 0.014652 | 0.014652 | 0.014652 | 0.0 | 0.20 Comm | 0.037244 | 0.037244 | 0.037244 | 0.0 | 0.52 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.01 Other | | 0.1037 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134394 ave 134394 max 134394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134394 Ave neighs/atom = 1158.57 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 : 966155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966155 -19.621357 -19.621357 14.357933 -2.1360781 -0.043771994 45.253648 -19.621357 0 966200 -19.622407 -19.622407 0.90821418 1.21747 4.9922921 -3.4851195 -19.622407 0 966300 -19.622468 -19.622468 0.094813028 -0.16393458 0.044554114 0.40381955 -19.622468 0 966400 -19.622473 -19.622473 -0.01134979 0.0030515161 -0.0097225185 -0.027378367 -19.622473 0 966500 -19.622473 -19.622473 0.022902124 0.007038626 0.081049098 -0.019381352 -19.622473 0 966600 -19.622473 -19.622473 0.0011634112 0.0051422731 -0.011673599 0.010021559 -19.622473 0 966700 -19.622473 -19.622473 -0.0065081723 -0.016376298 -0.010704748 0.0075565296 -19.622473 0 966800 -19.622473 -19.622473 -0.006965369 -0.0092163015 -0.0044388394 -0.007240966 -19.622473 0 966900 -19.622473 -19.622473 -0.00036205484 -0.00047930575 -0.00029194404 -0.00031491473 -19.622473 0 967000 -19.622473 -19.622473 -0.00015741549 -0.00024819706 -5.0580883e-05 -0.00017346851 -19.622473 0 967002 -19.622473 -19.622473 -2.6372804e-05 0.00022097933 0.00013446473 -0.00043456248 -19.622473 0 Loop time of 17.2346 on 1 procs for 847 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.621357254 -19.6224729413 -19.6224729413 Force two-norm initial, final = 0.193596 2.22688e-06 Force max component initial, final = 0.190412 1.82849e-06 Final line search alpha, max atom move = 1 1.82849e-06 Iterations, force evaluations = 847 1691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.791 | 16.791 | 16.791 | 0.0 | 97.42 Neigh | 0.10541 | 0.10541 | 0.10541 | 0.0 | 0.61 Comm | 0.091583 | 0.091583 | 0.091583 | 0.0 | 0.53 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.01 Other | | 0.2455 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134278 ave 134278 max 134278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134278 Ave neighs/atom = 1157.57 Neighbor list builds = 45 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 967002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967002 -19.61306 -19.61306 11.980946 -2.2986208 0.087749561 38.15371 -19.61306 0 967100 -19.613856 -19.613856 0.20368666 0.14648756 0.13177377 0.33279864 -19.613856 0 967200 -19.613863 -19.613863 -0.050388738 -0.042252382 -0.13720089 0.028287062 -19.613863 0 967300 -19.613863 -19.613863 0.0027338576 0.00045635362 0.0091141494 -0.0013689301 -19.613863 0 967400 -19.613863 -19.613863 0.0020040517 -0.027336217 0.024908977 0.0084393949 -19.613863 0 967500 -19.613863 -19.613863 0.0041332705 0.0047369914 0.0037439259 0.0039188942 -19.613863 0 967600 -19.613863 -19.613863 -2.7097154e-05 -0.00012995791 -4.2237507e-05 9.0903958e-05 -19.613863 0 967700 -19.613863 -19.613863 -2.0450194e-07 4.8778805e-07 -3.5679778e-07 -7.4449608e-07 -19.613863 0 967800 -19.613863 -19.613863 2.1616335e-07 3.7239993e-07 3.6920469e-07 -9.3114562e-08 -19.613863 0 967900 -19.613863 -19.613863 5.1771026e-08 4.605056e-08 5.0100698e-08 5.916182e-08 -19.613863 0 968000 -19.613863 -19.613863 3.4662227e-09 1.7445838e-09 2.1983684e-09 6.4557159e-09 -19.613863 0 968001 -19.613863 -19.613863 -4.8646955e-09 -8.0812884e-09 -6.8737435e-09 3.6094549e-10 -19.613863 0 Loop time of 20.4828 on 1 procs for 999 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6130603747 -19.6138626956 -19.6138626956 Force two-norm initial, final = 0.163361 4.97243e-11 Force max component initial, final = 0.160615 3.40354e-11 Final line search alpha, max atom move = 1 3.40354e-11 Iterations, force evaluations = 999 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.985 | 19.985 | 19.985 | 0.0 | 97.57 Neigh | 0.097759 | 0.097759 | 0.097759 | 0.0 | 0.48 Comm | 0.10698 | 0.10698 | 0.10698 | 0.0 | 0.52 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.00 Modify | 0.0013628 | 0.0013628 | 0.0013628 | 0.0 | 0.01 Other | | 0.2917 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134234 ave 134234 max 134234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134234 Ave neighs/atom = 1157.19 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968001 -19.606335 -19.606335 9.6704933 -2.2160814 0.092138653 31.135423 -19.606335 0 968100 -19.606869 -19.606869 0.36869983 -0.51435215 -0.29489982 1.9153515 -19.606869 0 968200 -19.606877 -19.606877 0.14972551 0.24215228 0.21651814 -0.0094938898 -19.606877 0 968300 -19.606878 -19.606878 -0.055597584 -0.059163444 0.020181699 -0.12781101 -19.606878 0 968400 -19.606878 -19.606878 -0.0083090196 0.0012500576 -0.022789943 -0.003387173 -19.606878 0 968500 -19.606878 -19.606878 -0.0014770771 -0.0028673731 -0.0040296553 0.002465797 -19.606878 0 968600 -19.606878 -19.606878 -0.00013224806 -0.00036735754 4.9098297e-05 -7.8484949e-05 -19.606878 0 968700 -19.606878 -19.606878 -0.00012037731 -0.00025745309 -5.3995381e-05 -4.9683446e-05 -19.606878 0 968740 -19.606878 -19.606878 5.1612841e-07 -5.4925429e-05 5.9998185e-05 -3.5243708e-06 -19.606878 0 Loop time of 15.0465 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6063354921 -19.6068783223 -19.6068783223 Force two-norm initial, final = 0.133429 3.4537e-07 Force max component initial, final = 0.131125 2.52757e-07 Final line search alpha, max atom move = 1 2.52757e-07 Iterations, force evaluations = 739 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.613 | 14.613 | 14.613 | 0.0 | 97.12 Neigh | 0.13845 | 0.13845 | 0.13845 | 0.0 | 0.92 Comm | 0.081965 | 0.081965 | 0.081965 | 0.0 | 0.54 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.01 Other | | 0.2122 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134226 ave 134226 max 134226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134226 Ave neighs/atom = 1157.12 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 968740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968740 -19.601094 -19.601094 7.5625287 -1.8724323 0.11632646 24.443692 -19.601094 0 968800 -19.60142 -19.60142 -0.54336398 -0.20367631 -0.13507235 -1.2913433 -19.60142 0 968900 -19.601434 -19.601434 -0.13950888 -0.23124786 0.013771782 -0.20105056 -19.601434 0 969000 -19.601434 -19.601434 0.00032341607 0.0032578347 -0.0026880321 0.00040044558 -19.601434 0 969100 -19.601434 -19.601434 -0.0010982531 -0.0014486042 -0.00033206867 -0.0015140865 -19.601434 0 969200 -19.601434 -19.601434 -0.00076284088 -0.00066885505 -0.0011449537 -0.00047471387 -19.601434 0 969300 -19.601434 -19.601434 -0.0012015254 -0.001410497 -0.0013618247 -0.00083225446 -19.601434 0 969400 -19.601434 -19.601434 -6.5282846e-05 -8.9847687e-05 -5.4296454e-05 -5.1704397e-05 -19.601434 0 969500 -19.601434 -19.601434 -1.7157088e-07 -2.2830487e-07 -1.3282844e-07 -1.5357934e-07 -19.601434 0 969600 -19.601434 -19.601434 -4.8272456e-08 1.1061243e-07 -2.5426718e-07 -1.1626259e-09 -19.601434 0 969700 -19.601434 -19.601434 2.36936e-07 2.6026151e-07 5.906661e-08 3.9147989e-07 -19.601434 0 969740 -19.601434 -19.601434 -9.3977833e-08 -9.0509848e-09 -2.4648116e-07 -2.6401354e-08 -19.601434 0 Loop time of 20.1452 on 1 procs for 1000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6010943408 -19.6014338189 -19.6014338189 Force two-norm initial, final = 0.104804 1.23368e-09 Force max component initial, final = 0.102979 1.03866e-09 Final line search alpha, max atom move = 1 1.03866e-09 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.672 | 19.672 | 19.672 | 0.0 | 97.65 Neigh | 0.078809 | 0.078809 | 0.078809 | 0.0 | 0.39 Comm | 0.10567 | 0.10567 | 0.10567 | 0.0 | 0.52 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.0014822 | 0.0014822 | 0.0014822 | 0.0 | 0.01 Other | | 0.2864 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134233 ave 134233 max 134233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134233 Ave neighs/atom = 1157.18 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969740 -19.597264 -19.597264 5.4737736 -1.4818135 0.098027385 17.805107 -19.597264 0 969800 -19.597445 -19.597445 -0.070628684 -0.1571387 -0.21491802 0.16017067 -19.597445 0 969900 -19.597451 -19.597451 -0.12615465 -0.052522026 -0.10944595 -0.21649598 -19.597451 0 970000 -19.597451 -19.597451 0.0014086084 -0.033893566 -0.0039481573 0.042067549 -19.597451 0 970100 -19.597451 -19.597451 -0.016004254 -0.020316484 -0.13398234 0.10628606 -19.597451 0 970200 -19.597451 -19.597451 0.026080767 0.051457598 0.020666836 0.0061178678 -19.597451 0 970300 -19.597451 -19.597451 -0.0030768397 -0.0038007324 -0.0037741825 -0.0016556041 -19.597451 0 970400 -19.597451 -19.597451 0.0028928764 0.0022772911 0.0048410123 0.0015603257 -19.597451 0 970459 -19.597451 -19.597451 -2.0195332e-06 -6.5535473e-06 -6.8460842e-07 1.1795562e-06 -19.597451 0 Loop time of 14.6816 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5972640946 -19.5974508873 -19.5974508873 Force two-norm initial, final = 0.076413 5.01792e-07 Force max component initial, final = 0.0750321 1.31725e-07 Final line search alpha, max atom move = 0.5 6.58624e-08 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.35 | 14.35 | 14.35 | 0.0 | 97.74 Neigh | 0.04541 | 0.04541 | 0.04541 | 0.0 | 0.31 Comm | 0.075517 | 0.075517 | 0.075517 | 0.0 | 0.51 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.00095844 | 0.00095844 | 0.00095844 | 0.0 | 0.01 Other | | 0.2091 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134266 ave 134266 max 134266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134266 Ave neighs/atom = 1157.47 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 : 970459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970459 -19.594783 -19.594783 3.4819064 -1.0405254 0.029039706 11.457205 -19.594783 0 970500 -19.594862 -19.594862 -0.63457863 0.23150147 -1.3892265 -0.74601087 -19.594862 0 970600 -19.594866 -19.594866 0.011048855 -0.0031740712 0.015870326 0.020450311 -19.594866 0 970700 -19.594866 -19.594866 -0.023158707 -0.083562297 0.026101574 -0.012015397 -19.594866 0 970800 -19.594866 -19.594866 -0.013438564 -0.022867275 -0.0023501784 -0.015098238 -19.594866 0 970900 -19.594866 -19.594866 0.014345375 0.013771298 0.013832791 0.015432035 -19.594866 0 971000 -19.594866 -19.594866 -0.0058635072 -0.0057458914 0.00090154654 -0.012746177 -19.594866 0 971100 -19.594866 -19.594866 -0.00085139874 -0.0034002606 -0.0039827416 0.004828806 -19.594866 0 971200 -19.594866 -19.594866 -0.0026984085 -0.0039408543 -0.0029530884 -0.0012012829 -19.594866 0 971300 -19.594866 -19.594866 -0.0012946812 -0.0014960076 -0.001684991 -0.00070304498 -19.594866 0 971400 -19.594866 -19.594866 -0.000804132 -0.0011130109 -0.0013596795 6.0294408e-05 -19.594866 0 971500 -19.594866 -19.594866 -0.00013812836 -0.00030400909 -0.00019339638 8.3020381e-05 -19.594866 0 971516 -19.594866 -19.594866 -7.910869e-07 -2.2727462e-06 2.2528344e-06 -2.3533489e-06 -19.594866 0 Loop time of 21.2091 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5947830919 -19.5948658876 -19.5948658876 Force two-norm initial, final = 0.0492446 4.11391e-07 Force max component initial, final = 0.0482915 1.03866e-07 Final line search alpha, max atom move = 0.5 5.19329e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.769 | 20.769 | 20.769 | 0.0 | 97.92 Neigh | 0.026493 | 0.026493 | 0.026493 | 0.0 | 0.12 Comm | 0.10783 | 0.10783 | 0.10783 | 0.0 | 0.51 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0014405 | 0.0014405 | 0.0014405 | 0.0 | 0.01 Other | | 0.3043 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134289 ave 134289 max 134289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134289 Ave neighs/atom = 1157.66 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 : 971516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971516 -19.593613 -19.593613 1.6763248 -0.4403998 0.012392255 5.4569819 -19.593613 0 971600 -19.593636 -19.593636 0.17602421 0.074330071 -0.027889215 0.48163178 -19.593636 0 971700 -19.593636 -19.593636 -0.01112196 0.020557611 -0.014788469 -0.039135022 -19.593636 0 971800 -19.593637 -19.593637 -0.024682968 -0.053175835 -0.030899101 0.010026032 -19.593637 0 971900 -19.593637 -19.593637 -0.007045333 -0.061135425 -0.024658918 0.064658344 -19.593637 0 972000 -19.593637 -19.593637 -0.00098521023 -0.0017293564 -0.0061136212 0.0048873469 -19.593637 0 972100 -19.593637 -19.593637 -0.0026969914 -0.0053015117 -0.0010745293 -0.001714933 -19.593637 0 972192 -19.593637 -19.593637 -0.002676265 -0.0028132245 -2.8418196e-05 -0.0051871523 -19.593637 0 Loop time of 13.7247 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5936128905 -19.5936366668 -19.5936366668 Force two-norm initial, final = 0.0235241 2.58812e-05 Force max component initial, final = 0.023004 2.18666e-05 Final line search alpha, max atom move = 1 2.18666e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.436 | 13.436 | 13.436 | 0.0 | 97.90 Neigh | 0.019291 | 0.019291 | 0.019291 | 0.0 | 0.14 Comm | 0.069882 | 0.069882 | 0.069882 | 0.0 | 0.51 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.01 Other | | 0.1983 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134309 ave 134309 max 134309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134309 Ave neighs/atom = 1157.84 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 : 972192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972192 -19.593736 -19.593736 -0.14180871 0.050023804 -0.019495214 -0.45595472 -19.593736 0 972200 -19.593741 -19.593741 0.14486054 0.052206262 0.65453213 -0.27215677 -19.593741 0 972300 -19.593742 -19.593742 -0.10772718 -0.19336289 -0.077877721 -0.05194091 -19.593742 0 972400 -19.593742 -19.593742 -0.010715385 -0.01113629 -0.013483417 -0.0075264485 -19.593742 0 972500 -19.593742 -19.593742 0.012919248 -0.0037041359 0.0062727461 0.036189134 -19.593742 0 972600 -19.593743 -19.593743 0.0003643578 -0.00037345901 0.0013407356 0.00012579686 -19.593743 0 972700 -19.593743 -19.593743 0.0032685768 -0.0015079704 0.0034848832 0.0078288175 -19.593743 0 972800 -19.593743 -19.593743 0.00027269752 8.3538422e-05 0.0012167984 -0.00048224423 -19.593743 0 972900 -19.593743 -19.593743 0.00014598948 0.00011138163 7.2603029e-06 0.00031932651 -19.593743 0 973000 -19.593743 -19.593743 0.00015145836 3.7738637e-05 6.1083664e-05 0.00035555278 -19.593743 0 973100 -19.593743 -19.593743 1.1721579e-06 -2.3511716e-06 -4.5424347e-06 1.041008e-05 -19.593743 0 973200 -19.593743 -19.593743 3.4258886e-07 -4.4346213e-06 -5.8496917e-06 1.131208e-05 -19.593743 0 973300 -19.593743 -19.593743 5.5942225e-07 6.5973012e-07 5.443143e-07 4.7422234e-07 -19.593743 0 973338 -19.593743 -19.593743 7.0313008e-08 2.0414537e-07 3.1409367e-07 -3.0730002e-07 -19.593743 0 Loop time of 23.424 on 1 procs for 1146 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5937360344 -19.5937425236 -19.5937425236 Force two-norm initial, final = 0.00303766 2.04553e-09 Force max component initial, final = 0.00192221 1.32415e-09 Final line search alpha, max atom move = 1 1.32415e-09 Iterations, force evaluations = 1146 2289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.967 | 22.967 | 22.967 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1174 | 0.1174 | 0.1174 | 0.0 | 0.50 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.00 Modify | 0.0015783 | 0.0015783 | 0.0015783 | 0.0 | 0.01 Other | | 0.3377 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134253 ave 134253 max 134253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134253 Ave neighs/atom = 1157.35 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 : 973338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973338 -19.595156 -19.595156 -1.8700973 0.56148416 -0.02904187 -6.1427342 -19.595156 0 973400 -19.595185 -19.595185 0.063885924 0.089289595 0.046099347 0.056268831 -19.595185 0 973500 -19.595186 -19.595186 -0.031264519 -0.036912064 -0.017288435 -0.039593059 -19.595186 0 973600 -19.595186 -19.595186 -0.018129809 -0.011745013 -0.02482831 -0.017816105 -19.595186 0 973700 -19.595186 -19.595186 0.0098846016 0.011954307 0.020327025 -0.0026275272 -19.595186 0 973800 -19.595186 -19.595186 -0.001132614 -0.00043282832 0.0029418924 -0.005906906 -19.595186 0 973900 -19.595186 -19.595186 -0.00019943293 -0.0002790245 -0.00010137123 -0.00021790305 -19.595186 0 973962 -19.595186 -19.595186 -8.6650157e-05 -6.8297245e-05 -9.6864828e-05 -9.4788399e-05 -19.595186 0 Loop time of 12.7275 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5951563116 -19.5951857874 -19.5951857874 Force two-norm initial, final = 0.026467 6.40656e-07 Force max component initial, final = 0.0258963 4.08332e-07 Final line search alpha, max atom move = 1 4.08332e-07 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.464 | 12.464 | 12.464 | 0.0 | 97.93 Neigh | 0.014638 | 0.014638 | 0.014638 | 0.0 | 0.12 Comm | 0.065114 | 0.065114 | 0.065114 | 0.0 | 0.51 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.01 Other | | 0.1828 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134264 ave 134264 max 134264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134264 Ave neighs/atom = 1157.45 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 : 973962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973962 -19.597897 -19.597897 -3.6122542 1.020259 -0.10095235 -11.756069 -19.597897 0 974000 -19.597982 -19.597982 -0.093551187 0.56217349 -0.86057708 0.017750029 -19.597982 0 974100 -19.597988 -19.597988 -0.10931452 -0.27588368 -0.036025818 -0.016034049 -19.597988 0 974200 -19.597989 -19.597989 -0.14248136 0.016172453 -0.23658316 -0.20703336 -19.597989 0 974300 -19.597989 -19.597989 -0.034080973 -0.076848951 -0.0068524462 -0.018541523 -19.597989 0 974400 -19.597989 -19.597989 0.013107363 0.035280179 0.055581352 -0.05153944 -19.597989 0 974500 -19.597989 -19.597989 0.0024414491 0.0038196861 0.0055728554 -0.0020681943 -19.597989 0 974600 -19.597989 -19.597989 -0.0011375716 -0.0053740604 -0.0024197878 0.0043811334 -19.597989 0 974700 -19.597989 -19.597989 0.00076270613 0.00014707845 0.00066079992 0.00148024 -19.597989 0 974800 -19.597989 -19.597989 0.00020994479 0.00053683033 -2.1066553e-05 0.0001140706 -19.597989 0 974900 -19.597989 -19.597989 -8.3937419e-07 -5.8066068e-06 9.5795027e-07 2.330534e-06 -19.597989 0 974903 -19.597989 -19.597989 -1.8123422e-05 -4.0719464e-06 6.3492807e-06 -5.66476e-05 -19.597989 0 Loop time of 19.0287 on 1 procs for 941 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5978967267 -19.5979890046 -19.5979890046 Force two-norm initial, final = 0.0504936 2.41775e-07 Force max component initial, final = 0.0495571 2.38794e-07 Final line search alpha, max atom move = 1 2.38794e-07 Iterations, force evaluations = 941 1881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.613 | 18.613 | 18.613 | 0.0 | 97.82 Neigh | 0.04189 | 0.04189 | 0.04189 | 0.0 | 0.22 Comm | 0.098027 | 0.098027 | 0.098027 | 0.0 | 0.52 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0012791 | 0.0012791 | 0.0012791 | 0.0 | 0.01 Other | | 0.274 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134184 ave 134184 max 134184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134184 Ave neighs/atom = 1156.76 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 : 974903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974903 -19.602003 -19.602003 -5.3138081 1.4268911 -0.11121747 -17.257098 -19.602003 0 975000 -19.602196 -19.602196 0.18797132 0.18483624 0.2289882 0.15008951 -19.602196 0 975100 -19.602198 -19.602198 -0.019057696 -0.062336049 0.017377068 -0.012214107 -19.602198 0 975200 -19.602198 -19.602198 -0.034834001 -0.047317325 -0.04291893 -0.014265749 -19.602198 0 975300 -19.602198 -19.602198 -0.0014011124 -0.0033671802 -0.0030485831 0.002212426 -19.602198 0 975400 -19.602198 -19.602198 0.0061850856 0.0021303907 0.0043233852 0.012101481 -19.602198 0 975500 -19.602198 -19.602198 0.0027069172 0.0060919953 0.004879799 -0.0028510428 -19.602198 0 975600 -19.602198 -19.602198 -0.00097594594 -0.00056799491 -3.7191759e-05 -0.0023226511 -19.602198 0 975606 -19.602198 -19.602198 -0.00011511168 -0.00022666438 -0.0002038629 8.519223e-05 -19.602198 0 Loop time of 14.5105 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6020027583 -19.6021981874 -19.6021981874 Force two-norm initial, final = 0.074053 3.09376e-06 Force max component initial, final = 0.0727357 9.55126e-07 Final line search alpha, max atom move = 1 9.55126e-07 Iterations, force evaluations = 703 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.159 | 14.159 | 14.159 | 0.0 | 97.58 Neigh | 0.066547 | 0.066547 | 0.066547 | 0.0 | 0.46 Comm | 0.075804 | 0.075804 | 0.075804 | 0.0 | 0.52 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.01 Other | | 0.2075 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134298 ave 134298 max 134298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134298 Ave neighs/atom = 1157.74 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 : 975606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975606 -19.607539 -19.607539 -7.0573411 1.6895459 -0.14549035 -22.716079 -19.607539 0 975700 -19.607871 -19.607871 0.10046748 0.80105042 0.11012801 -0.60977599 -19.607871 0 975800 -19.607877 -19.607877 0.17292941 -0.12589088 0.25113396 0.39354516 -19.607877 0 975900 -19.607879 -19.607879 -0.076281889 0.039900893 -0.16332566 -0.1054209 -19.607879 0 976000 -19.607879 -19.607879 -0.014636312 0.0095777449 -0.042502799 -0.010983882 -19.607879 0 976100 -19.607879 -19.607879 -0.04387582 -0.028446233 -0.042519747 -0.06066148 -19.607879 0 976200 -19.60788 -19.60788 -0.020255698 0.043405324 -0.023141013 -0.081031406 -19.60788 0 976300 -19.60788 -19.60788 0.013999741 -0.01710588 0.047990918 0.011114186 -19.60788 0 976400 -19.60788 -19.60788 0.0042794158 0.005434166 0.0076182596 -0.00021417828 -19.60788 0 976500 -19.60788 -19.60788 0.0052471635 -0.0013027244 0.012374801 0.0046694136 -19.60788 0 976600 -19.60788 -19.60788 0.0018300276 -0.00026564569 0.0022631076 0.003492621 -19.60788 0 976700 -19.60788 -19.60788 -0.0001690292 -0.0011863482 0.0014393379 -0.00076007733 -19.60788 0 976800 -19.60788 -19.60788 3.1718093e-06 -4.0369004e-06 4.1523989e-06 9.3999295e-06 -19.60788 0 976854 -19.60788 -19.60788 -8.8008874e-07 -1.7638963e-06 6.5795625e-07 -1.5343262e-06 -19.60788 0 Loop time of 25.3135 on 1 procs for 1248 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6075394491 -19.6078796281 -19.6078796281 Force two-norm initial, final = 0.0973888 1.05063e-08 Force max component initial, final = 0.0957235 7.43057e-09 Final line search alpha, max atom move = 1 7.43057e-09 Iterations, force evaluations = 1248 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.724 | 24.724 | 24.724 | 0.0 | 97.67 Neigh | 0.093087 | 0.093087 | 0.093087 | 0.0 | 0.37 Comm | 0.13104 | 0.13104 | 0.13104 | 0.0 | 0.52 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.0017347 | 0.0017347 | 0.0017347 | 0.0 | 0.01 Other | | 0.3627 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134285 ave 134285 max 134285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134285 Ave neighs/atom = 1157.63 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 : 976854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976854 -19.614586 -19.614586 -8.7712394 1.8871813 -0.13049045 -28.070409 -19.614586 0 976900 -19.615076 -19.615076 -0.1301026 -0.16242543 -0.11898266 -0.10889972 -19.615076 0 977000 -19.615114 -19.615114 -0.11621941 -0.045812868 -0.087011438 -0.21583391 -19.615114 0 977100 -19.615114 -19.615114 -0.15529578 -0.25635738 -0.13264895 -0.076880999 -19.615114 0 977200 -19.615114 -19.615114 0.002347889 0.046753223 -0.013265377 -0.026444179 -19.615114 0 977300 -19.615114 -19.615114 0.024905901 0.025614122 0.020905147 0.028198435 -19.615114 0 977400 -19.615114 -19.615114 0.0012590293 0.0018171028 0.0013707493 0.00058923573 -19.615114 0 977500 -19.615114 -19.615114 0.00078515693 0.00080133408 0.00059565357 0.00095848315 -19.615114 0 977560 -19.615114 -19.615114 -8.3934951e-07 -2.7073978e-07 -1.9739746e-06 -2.7333413e-07 -19.615114 0 Loop time of 14.454 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6145864315 -19.615114024 -19.615114024 Force two-norm initial, final = 0.120264 3.44047e-07 Force max component initial, final = 0.118252 9.86956e-08 Final line search alpha, max atom move = 0.5 4.93478e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.054 | 14.054 | 14.054 | 0.0 | 97.24 Neigh | 0.11426 | 0.11426 | 0.11426 | 0.0 | 0.79 Comm | 0.07799 | 0.07799 | 0.07799 | 0.0 | 0.54 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.01 Other | | 0.206 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134343 ave 134343 max 134343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134343 Ave neighs/atom = 1158.13 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 : 977560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977560 -19.62323 -19.62323 -10.535437 1.8570234 -0.11521764 -33.348117 -19.62323 0 977600 -19.623944 -19.623944 0.48887653 0.86808346 0.031447124 0.56709899 -19.623944 0 977700 -19.623987 -19.623987 0.06116825 0.054028157 0.045004226 0.084472366 -19.623987 0 977800 -19.623987 -19.623987 0.024836152 0.050183094 0.0047307786 0.019594582 -19.623987 0 977900 -19.623988 -19.623988 -0.072870541 0.02307771 -0.16988644 -0.071802891 -19.623988 0 978000 -19.623988 -19.623988 0.00021145985 0.00039125276 -0.00097506702 0.0012181938 -19.623988 0 978100 -19.623988 -19.623988 6.4922986e-05 -0.00013656075 -0.00012134278 0.00045267249 -19.623988 0 978190 -19.623988 -19.623988 9.4121156e-05 0.0001330992 2.3758384e-05 0.00012550588 -19.623988 0 Loop time of 12.8154 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6232298827 -19.6239880425 -19.6239880425 Force two-norm initial, final = 0.142753 1.26575e-06 Force max component initial, final = 0.140435 5.6024e-07 Final line search alpha, max atom move = 1 5.6024e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.434 | 12.434 | 12.434 | 0.0 | 97.02 Neigh | 0.12656 | 0.12656 | 0.12656 | 0.0 | 0.99 Comm | 0.071077 | 0.071077 | 0.071077 | 0.0 | 0.55 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.01 Other | | 0.1831 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134339 ave 134339 max 134339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134339 Ave neighs/atom = 1158.09 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 : 978190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978190 -19.63355 -19.63355 -12.263193 1.6171456 -0.0058049352 -38.400919 -19.63355 0 978200 -19.634323 -19.634323 2.2063398 5.0761896 4.7935884 -3.2507586 -19.634323 0 978300 -19.63457 -19.63457 -0.20371723 -0.098911263 -0.24945476 -0.26278566 -19.63457 0 978400 -19.634577 -19.634577 -0.026824824 -0.024447533 0.075126719 -0.13115366 -19.634577 0 978500 -19.634577 -19.634577 0.01633081 0.098847899 -0.052003125 0.0021476552 -19.634577 0 978600 -19.634578 -19.634578 -0.055638914 -0.011417671 -0.093705943 -0.061793129 -19.634578 0 978700 -19.634578 -19.634578 -0.0016617142 -0.013737645 0.0032763294 0.0054761725 -19.634578 0 978800 -19.634578 -19.634578 -0.00099118469 -0.0009914779 -0.00032085985 -0.0016612163 -19.634578 0 978900 -19.634578 -19.634578 -0.00019440352 -0.0003138828 -4.0099962e-05 -0.0002292278 -19.634578 0 979000 -19.634578 -19.634578 2.2888691e-05 -2.3368479e-05 -3.0892746e-05 0.0001229273 -19.634578 0 979100 -19.634578 -19.634578 0.00020237494 0.00026104515 0.00030055225 4.5527408e-05 -19.634578 0 979200 -19.634578 -19.634578 -1.8497573e-05 7.0479709e-06 4.6557964e-06 -6.7196485e-05 -19.634578 0 979247 -19.634578 -19.634578 5.0450321e-10 -5.35991e-08 5.9925222e-08 -4.8126126e-09 -19.634578 0 Loop time of 21.319 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6335499342 -19.634577731 -19.634577731 Force two-norm initial, final = 0.164254 3.13497e-09 Force max component initial, final = 0.161644 6.29578e-10 Final line search alpha, max atom move = 0.5 3.14789e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.72 | 20.72 | 20.72 | 0.0 | 97.19 Neigh | 0.17517 | 0.17517 | 0.17517 | 0.0 | 0.82 Comm | 0.11671 | 0.11671 | 0.11671 | 0.0 | 0.55 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.0014522 | 0.0014522 | 0.0014522 | 0.0 | 0.01 Other | | 0.3055 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134400 ave 134400 max 134400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134400 Ave neighs/atom = 1158.62 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979247 -19.645594 -19.645594 -13.997305 1.0425035 0.14754683 -43.181965 -19.645594 0 979300 -19.646821 -19.646821 0.31671359 0.013448133 -1.7025216 2.6392142 -19.646821 0 979400 -19.646917 -19.646917 0.10366939 0.14236074 0.053264986 0.11538244 -19.646917 0 979500 -19.646919 -19.646919 0.018059724 0.10622506 0.048333917 -0.1003798 -19.646919 0 979600 -19.64692 -19.64692 0.01565239 -0.1659327 0.26259044 -0.049700566 -19.64692 0 979700 -19.64692 -19.64692 0.017732337 0.018757323 0.017875031 0.016564658 -19.64692 0 979800 -19.64692 -19.64692 0.0018101006 0.00082268466 0.0010847926 0.0035228245 -19.64692 0 979900 -19.64692 -19.64692 9.7797921e-06 6.7485593e-05 -9.2009175e-05 5.3862958e-05 -19.64692 0 979968 -19.64692 -19.64692 4.3405321e-08 1.1675976e-05 -9.5618959e-06 -1.9838636e-06 -19.64692 0 Loop time of 14.9613 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6455938739 -19.6469203117 -19.6469203117 Force two-norm initial, final = 0.184564 9.89103e-08 Force max component initial, final = 0.18168 4.90936e-08 Final line search alpha, max atom move = 0.5 2.45468e-08 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.442 | 14.442 | 14.442 | 0.0 | 96.53 Neigh | 0.22265 | 0.22265 | 0.22265 | 0.0 | 1.49 Comm | 0.084985 | 0.084985 | 0.084985 | 0.0 | 0.57 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.01 Other | | 0.2105 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134437 ave 134437 max 134437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134437 Ave neighs/atom = 1158.94 Neighbor list builds = 95 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979968 -19.659326 -19.659326 -15.553839 0.16445734 0.46098534 -47.28696 -19.659326 0 980000 -19.660811 -19.660811 1.4107203 0.65242182 2.1799359 1.3998032 -19.660811 0 980100 -19.660945 -19.660945 -0.056268007 -0.11505961 -0.92120417 0.86745976 -19.660945 0 980200 -19.660952 -19.660952 -0.042791832 -0.042120395 -0.073775505 -0.012479595 -19.660952 0 980300 -19.660952 -19.660952 -0.01245527 0.042507154 -0.025525465 -0.054347498 -19.660952 0 980400 -19.660953 -19.660953 -0.01360738 -0.0076971743 -0.078109568 0.044984602 -19.660953 0 980500 -19.660953 -19.660953 -0.0079005642 -0.01229842 -0.0062373622 -0.0051659103 -19.660953 0 980600 -19.660953 -19.660953 -0.00026677357 0.0032514771 0.0014155938 -0.0054673916 -19.660953 0 980700 -19.660953 -19.660953 1.3651494e-05 -0.00076247976 -0.00082920154 0.0016326358 -19.660953 0 980800 -19.660953 -19.660953 -5.6949257e-08 1.7020275e-06 -2.0756294e-06 2.0275411e-07 -19.660953 0 980900 -19.660953 -19.660953 -3.8211164e-08 -1.167403e-07 3.0143305e-06 -3.0122237e-06 -19.660953 0 980956 -19.660953 -19.660953 1.6055729e-09 7.6264615e-09 -2.8994148e-09 8.9672085e-11 -19.660953 0 Loop time of 20.2969 on 1 procs for 988 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6593257461 -19.6609526773 -19.6609526773 Force two-norm initial, final = 0.20203 7.2643e-11 Force max component initial, final = 0.198842 3.2047e-11 Final line search alpha, max atom move = 0.5 1.60235e-11 Iterations, force evaluations = 988 1973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.723 | 19.723 | 19.723 | 0.0 | 97.17 Neigh | 0.17244 | 0.17244 | 0.17244 | 0.0 | 0.85 Comm | 0.1103 | 0.1103 | 0.1103 | 0.0 | 0.54 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.0013309 | 0.0013309 | 0.0013309 | 0.0 | 0.01 Other | | 0.2899 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134564 ave 134564 max 134564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134564 Ave neighs/atom = 1160.03 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 : 980956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980956 -19.67454 -19.67454 -16.781358 -1.174416 1.0056555 -50.175314 -19.67454 0 981000 -19.676306 -19.676306 -0.50527358 -1.7168572 -0.33494282 0.5359793 -19.676306 0 981100 -19.676411 -19.676411 0.99743892 1.8182113 0.59016823 0.58393722 -19.676411 0 981200 -19.676417 -19.676417 0.0054069284 -0.01210691 0.014684918 0.013642777 -19.676417 0 981300 -19.676417 -19.676417 -0.0042516017 -0.0030609928 0.0035790915 -0.013272904 -19.676417 0 981400 -19.676417 -19.676417 -0.0047057546 0.031198155 -0.016310481 -0.029004938 -19.676417 0 981500 -19.676417 -19.676417 0.00026344806 0.00067182449 1.3121011e-05 0.00010539867 -19.676417 0 981571 -19.676417 -19.676417 -2.0798226e-06 -2.3082417e-06 -4.4058912e-06 4.7466498e-07 -19.676417 0 Loop time of 12.5262 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6745396504 -19.6764167837 -19.6764167837 Force two-norm initial, final = 0.214438 3.60865e-08 Force max component initial, final = 0.210861 1.85052e-08 Final line search alpha, max atom move = 1 1.85052e-08 Iterations, force evaluations = 615 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.128 | 12.128 | 12.128 | 0.0 | 96.82 Neigh | 0.14861 | 0.14861 | 0.14861 | 0.0 | 1.19 Comm | 0.070721 | 0.070721 | 0.070721 | 0.0 | 0.56 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.01 Other | | 0.1777 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134736 ave 134736 max 134736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134736 Ave neighs/atom = 1161.52 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981571 -19.690733 -19.690733 -17.493111 -3.0412502 1.835529 -51.273612 -19.690733 0 981600 -19.692473 -19.692473 1.3682203 1.5312701 0.07027478 2.5031159 -19.692473 0 981700 -19.692716 -19.692716 -0.38013137 -0.16057638 -0.40911828 -0.57069944 -19.692716 0 981800 -19.692731 -19.692731 0.14842444 0.24204402 0.1066591 0.096570217 -19.692731 0 981900 -19.692731 -19.692731 0.051129208 0.090678266 -0.018371778 0.081081137 -19.692731 0 982000 -19.692731 -19.692731 -0.0018117598 -0.0023613527 -0.00052137355 -0.002552553 -19.692731 0 982100 -19.692731 -19.692731 0.00014652571 0.00093070331 -0.0012228453 0.00073171913 -19.692731 0 982115 -19.692731 -19.692731 -0.00038189242 -0.00093198275 0.0005123682 -0.00072606272 -19.692731 0 Loop time of 11.3804 on 1 procs for 544 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.690733111 -19.6927311676 -19.6927311676 Force two-norm initial, final = 0.219509 5.49052e-06 Force max component initial, final = 0.215342 3.9113e-06 Final line search alpha, max atom move = 1 3.9113e-06 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.901 | 10.901 | 10.901 | 0.0 | 95.79 Neigh | 0.24846 | 0.24846 | 0.24846 | 0.0 | 2.18 Comm | 0.069267 | 0.069267 | 0.069267 | 0.0 | 0.61 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.01 Other | | 0.1609 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134871 ave 134871 max 134871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134871 Ave neighs/atom = 1162.68 Neighbor list builds = 103 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 : 982115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982115 -19.706961 -19.706961 -17.136298 -5.345244 3.2209786 -49.284629 -19.706961 0 982200 -19.708831 -19.708831 0.046315342 -0.25078738 0.020602314 0.3691311 -19.708831 0 982300 -19.708843 -19.708843 0.087714801 0.17431551 -0.024431656 0.11326055 -19.708843 0 982400 -19.708844 -19.708844 0.058758163 0.19186007 -0.045319224 0.029733641 -19.708844 0 982500 -19.708845 -19.708845 -0.045984088 -0.18396219 0.18088265 -0.13487272 -19.708845 0 982600 -19.708845 -19.708845 -0.034393702 -0.053063635 -0.0050165843 -0.045100887 -19.708845 0 982700 -19.708845 -19.708845 -0.0058848798 -0.0012989176 -0.023103004 0.0067472818 -19.708845 0 982800 -19.708845 -19.708845 0.012542614 0.021517231 -0.0050580535 0.021168664 -19.708845 0 982900 -19.708845 -19.708845 0.00057256874 0.00011892028 0.0015751603 2.3625645e-05 -19.708845 0 983000 -19.708845 -19.708845 3.6245184e-05 -6.8494919e-06 0.00014294369 -2.7358646e-05 -19.708845 0 983026 -19.708845 -19.708845 -0.00014188366 -0.00015455555 -9.8117901e-05 -0.00017297752 -19.708845 0 Loop time of 18.7996 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.706961183 -19.7088449934 -19.7088449934 Force two-norm initial, final = 0.212133 1.11551e-06 Force max component initial, final = 0.206859 7.26105e-07 Final line search alpha, max atom move = 1 7.26105e-07 Iterations, force evaluations = 911 1821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.298 | 18.298 | 18.298 | 0.0 | 97.33 Neigh | 0.13063 | 0.13063 | 0.13063 | 0.0 | 0.69 Comm | 0.10032 | 0.10032 | 0.10032 | 0.0 | 0.53 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.0012465 | 0.0012465 | 0.0012465 | 0.0 | 0.01 Other | | 0.269 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135011 ave 135011 max 135011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135011 Ave neighs/atom = 1163.89 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983026 -19.721732 -19.721732 -15.364362 -7.9785159 5.1701624 -43.284733 -19.721732 0 983100 -19.723149 -19.723149 0.49246966 0.75439992 0.32570138 0.39730766 -19.723149 0 983200 -19.723208 -19.723208 -0.030627288 -0.1711868 -0.051157409 0.13046234 -19.723208 0 983300 -19.723211 -19.723211 -0.0033223909 -0.059068546 0.059803163 -0.01070179 -19.723211 0 983400 -19.723211 -19.723211 -0.013761186 -0.015701481 -0.021094606 -0.0044874718 -19.723211 0 983500 -19.723211 -19.723211 -0.00068019353 -0.00022666531 0.00053381442 -0.0023477297 -19.723211 0 983600 -19.723211 -19.723211 0.00053396327 0.00053666201 0.00067149584 0.00039373197 -19.723211 0 983700 -19.723211 -19.723211 1.6555928e-05 -3.8146436e-05 -0.00019838763 0.00028620185 -19.723211 0 Loop time of 13.9182 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7217319566 -19.7232113423 -19.7232113423 Force two-norm initial, final = 0.189161 1.5143e-06 Force max component initial, final = 0.18157 1.2007e-06 Final line search alpha, max atom move = 1 1.2007e-06 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.413 | 13.413 | 13.413 | 0.0 | 96.37 Neigh | 0.22578 | 0.22578 | 0.22578 | 0.0 | 1.62 Comm | 0.080662 | 0.080662 | 0.080662 | 0.0 | 0.58 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.01 Other | | 0.1979 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135015 ave 135015 max 135015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135015 Ave neighs/atom = 1163.92 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983700 -19.733186 -19.733186 -11.798732 -10.406722 7.606618 -32.596092 -19.733186 0 983800 -19.734038 -19.734038 -0.42672543 -0.61635359 0.74266785 -1.4064905 -19.734038 0 983900 -19.734058 -19.734058 0.038793868 -0.059748757 0.12456494 0.051565424 -19.734058 0 984000 -19.734059 -19.734059 0.15187565 0.42242236 0.30865692 -0.27545234 -19.734059 0 984100 -19.734059 -19.734059 -0.010343133 0.086387438 -0.070337134 -0.047079703 -19.734059 0 984200 -19.73406 -19.73406 -0.028786649 -0.054363408 -0.0045817316 -0.027414807 -19.73406 0 984300 -19.73406 -19.73406 -0.015853682 -0.0038999875 -0.025500546 -0.018160513 -19.73406 0 984400 -19.73406 -19.73406 0.00019618206 0.00015696607 0.00015470556 0.00027687456 -19.73406 0 984406 -19.73406 -19.73406 -1.2456832e-07 2.9193318e-06 -3.4000066e-07 -2.9530361e-06 -19.73406 0 Loop time of 14.5815 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.733186434 -19.7340595549 -19.7340595549 Force two-norm initial, final = 0.149465 6.29526e-07 Force max component initial, final = 0.136666 1.39696e-07 Final line search alpha, max atom move = 0.5 6.98482e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.146 | 14.146 | 14.146 | 0.0 | 97.01 Neigh | 0.14685 | 0.14685 | 0.14685 | 0.0 | 1.01 Comm | 0.079676 | 0.079676 | 0.079676 | 0.0 | 0.55 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.01 Other | | 0.2079 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135110 ave 135110 max 135110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135110 Ave neighs/atom = 1164.74 Neighbor list builds = 61 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 984406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984406 -19.73974 -19.73974 -6.6982313 -12.146254 10.240223 -18.188663 -19.73974 0 984500 -19.740052 -19.740052 1.700053 0.22762885 2.6821755 2.1903548 -19.740052 0 984600 -19.740062 -19.740062 -0.10642577 -0.41632415 0.14628972 -0.049242876 -19.740062 0 984700 -19.740063 -19.740063 -0.035646485 -0.14830418 0.0028581142 0.038506611 -19.740063 0 984800 -19.740065 -19.740065 -0.012093612 -0.098901833 -0.0086569868 0.071277984 -19.740065 0 984900 -19.740065 -19.740065 -0.019860117 -0.031814175 -0.010481667 -0.017284509 -19.740065 0 985000 -19.740065 -19.740065 -0.030270786 -0.054007011 -0.0050195979 -0.03178575 -19.740065 0 985100 -19.740065 -19.740065 -0.00010608952 0.0023418695 -0.0021640577 -0.00049608046 -19.740065 0 985193 -19.740065 -19.740065 0.00022994451 -0.00023257325 6.080916e-05 0.00086159763 -19.740065 0 Loop time of 16.1579 on 1 procs for 787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7397395946 -19.7400650661 -19.7400650661 Force two-norm initial, final = 0.102586 3.75376e-06 Force max component initial, final = 0.0762329 3.61138e-06 Final line search alpha, max atom move = 1 3.61138e-06 Iterations, force evaluations = 787 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.693 | 15.693 | 15.693 | 0.0 | 97.12 Neigh | 0.14676 | 0.14676 | 0.14676 | 0.0 | 0.91 Comm | 0.087589 | 0.087589 | 0.087589 | 0.0 | 0.54 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.01 Other | | 0.229 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135171 ave 135171 max 135171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135171 Ave neighs/atom = 1165.27 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985193 -19.740937 -19.740937 -1.0298649 -12.712191 12.361688 -2.7390921 -19.740937 0 985200 -19.74099 -19.74099 0.94498655 2.3290864 -0.55634504 1.0622183 -19.74099 0 985300 -19.741009 -19.741009 -0.011484327 -0.041895044 0.0039771645 0.0034648984 -19.741009 0 985400 -19.74101 -19.74101 0.033510256 0.0031180348 -0.2054992 0.30291194 -19.74101 0 985500 -19.74101 -19.74101 0.010903051 0.018577815 -0.0050377503 0.019169089 -19.74101 0 985600 -19.74101 -19.74101 0.0027215978 0.0037121607 0.0017579488 0.0026946838 -19.74101 0 985610 -19.74101 -19.74101 0.0017611252 0.0039351767 0.0012049411 0.00014325775 -19.74101 0 Loop time of 8.67892 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7409370881 -19.7410104487 -19.7410104487 Force two-norm initial, final = 0.075556 1.77504e-05 Force max component initial, final = 0.0532695 1.64937e-05 Final line search alpha, max atom move = 1 1.64937e-05 Iterations, force evaluations = 417 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4715 | 8.4715 | 8.4715 | 0.0 | 97.61 Neigh | 0.037879 | 0.037879 | 0.037879 | 0.0 | 0.44 Comm | 0.045034 | 0.045034 | 0.045034 | 0.0 | 0.52 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.01 Other | | 0.1237 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135216 ave 135216 max 135216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135216 Ave neighs/atom = 1165.66 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985610 -19.737754 -19.737754 3.8371671 -12.102529 13.379868 10.234163 -19.737754 0 985700 -19.737864 -19.737864 -0.12224841 -0.024019047 -0.03525508 -0.30747109 -19.737864 0 985800 -19.737865 -19.737865 0.0078847449 -0.10387385 0.065411108 0.062116973 -19.737865 0 985900 -19.737865 -19.737865 0.036769481 0.15933831 0.037021849 -0.086051714 -19.737865 0 986000 -19.737866 -19.737866 -0.10231259 -0.14197459 -0.081513546 -0.083449634 -19.737866 0 986068 -19.737866 -19.737866 0.0006444505 0.00110949 0.0010439989 -0.0002201374 -19.737866 0 Loop time of 9.46387 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7377539549 -19.7378657659 -19.7378657659 Force two-norm initial, final = 0.0874838 7.19076e-06 Force max component initial, final = 0.0560657 4.65079e-06 Final line search alpha, max atom move = 1 4.65079e-06 Iterations, force evaluations = 458 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2605 | 9.2605 | 9.2605 | 0.0 | 97.85 Neigh | 0.019705 | 0.019705 | 0.019705 | 0.0 | 0.21 Comm | 0.048086 | 0.048086 | 0.048086 | 0.0 | 0.51 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.00 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.01 Other | | 0.1348 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135121 ave 135121 max 135121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135121 Ave neighs/atom = 1164.84 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 : 986068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986068 -19.731977 -19.731977 6.9727837 -10.745226 13.117196 18.546381 -19.731977 0 986100 -19.7322 -19.7322 -2.248677 -0.80500135 -3.3397786 -2.6012512 -19.7322 0 986200 -19.732225 -19.732225 -0.02746107 -0.047125759 0.07720847 -0.11246592 -19.732225 0 986300 -19.732226 -19.732226 0.060806231 0.036663992 0.042760965 0.10299374 -19.732226 0 986400 -19.732226 -19.732226 0.00045432357 0.00082509496 0.0018911623 -0.0013532866 -19.732226 0 986500 -19.732226 -19.732226 0.00068405607 0.0010610264 0.00081054019 0.00018060163 -19.732226 0 986600 -19.732226 -19.732226 -0.00010280631 -0.00055306192 -0.00016511866 0.00040976166 -19.732226 0 986700 -19.732226 -19.732226 -6.1213563e-05 5.8270554e-05 -4.9446795e-05 -0.00019246445 -19.732226 0 986774 -19.732226 -19.732226 -5.8422166e-09 1.9724042e-07 -1.9892936e-07 -1.583771e-08 -19.732226 0 Loop time of 14.4612 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7319766977 -19.7322258978 -19.7322258978 Force two-norm initial, final = 0.106455 2.88986e-08 Force max component initial, final = 0.0777227 8.61831e-09 Final line search alpha, max atom move = 0.5 4.30916e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.13 | 14.13 | 14.13 | 0.0 | 97.71 Neigh | 0.050882 | 0.050882 | 0.050882 | 0.0 | 0.35 Comm | 0.074478 | 0.074478 | 0.074478 | 0.0 | 0.52 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.01 Other | | 0.205 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135036 ave 135036 max 135036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135036 Ave neighs/atom = 1164.1 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 : 986774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986774 -19.725315 -19.725315 8.2113023 -8.9714461 11.800023 21.805331 -19.725315 0 986800 -19.725607 -19.725607 1.2126675 0.72127335 0.92660286 1.9901264 -19.725607 0 986900 -19.725639 -19.725639 0.21851119 0.23276176 0.20950808 0.21326372 -19.725639 0 987000 -19.725639 -19.725639 0.0082848108 0.0030253412 -0.040478047 0.062307138 -19.725639 0 987100 -19.725639 -19.725639 0.008754707 0.025349244 0.016163069 -0.015248192 -19.725639 0 987200 -19.725639 -19.725639 0.0055034479 -0.0024750512 0.017855508 0.0011298867 -19.725639 0 987300 -19.725639 -19.725639 0.0033739552 -0.0020839838 0.0094697323 0.002736117 -19.725639 0 987400 -19.725639 -19.725639 0.0011029699 0.0024916772 -0.00015971217 0.0009769447 -19.725639 0 987500 -19.725639 -19.725639 -0.0017287143 -0.00083296879 -0.0039726554 -0.00038051856 -19.725639 0 987600 -19.725639 -19.725639 -0.0009375341 -0.00045567815 -0.0031918076 0.00083488342 -19.725639 0 987700 -19.725639 -19.725639 -0.0027108609 -0.0062453965 -0.0027632906 0.00087610426 -19.725639 0 987800 -19.725639 -19.725639 -0.00023551342 -0.00026052314 -0.00013639794 -0.00030961918 -19.725639 0 987831 -19.725639 -19.725639 -1.1733278e-07 -6.5944662e-07 2.4282324e-09 3.0502006e-07 -19.725639 0 Loop time of 21.8166 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7253147104 -19.7256394862 -19.7256394862 Force two-norm initial, final = 0.111975 1.67394e-07 Force max component initial, final = 0.0913967 3.38273e-08 Final line search alpha, max atom move = 0.5 1.69136e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.323 | 21.323 | 21.323 | 0.0 | 97.74 Neigh | 0.068852 | 0.068852 | 0.068852 | 0.0 | 0.32 Comm | 0.11205 | 0.11205 | 0.11205 | 0.0 | 0.51 Output | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.00 Modify | 0.0014644 | 0.0014644 | 0.0014644 | 0.0 | 0.01 Other | | 0.311 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134996 ave 134996 max 134996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134996 Ave neighs/atom = 1163.76 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 : 987831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987831 -19.718964 -19.718964 8.0141831 -7.0790175 9.8760926 21.245474 -19.718964 0 987900 -19.719263 -19.719263 -0.20921193 -0.17743137 0.13714602 -0.58735043 -19.719263 0 988000 -19.719267 -19.719267 0.11287874 0.00043023831 0.0030102082 0.33519576 -19.719267 0 988100 -19.719268 -19.719268 -0.088306231 -0.066591039 -0.064347253 -0.1339804 -19.719268 0 988200 -19.719268 -19.719268 0.0021790394 0.01216509 -0.02671883 0.021090858 -19.719268 0 988300 -19.719268 -19.719268 0.0044980871 -0.014438268 0.039559408 -0.011626879 -19.719268 0 988400 -19.719268 -19.719268 -0.034209076 -0.048852198 -0.033565834 -0.020209195 -19.719268 0 988500 -19.719268 -19.719268 -0.00067194753 -0.0016525788 -0.0022676956 0.0019044319 -19.719268 0 988600 -19.719268 -19.719268 -0.00015199664 6.3283084e-05 -0.00018930821 -0.00032996479 -19.719268 0 988700 -19.719268 -19.719268 -0.00011095513 -0.00016630578 -0.00016368037 -2.8792499e-06 -19.719268 0 988800 -19.719268 -19.719268 -2.3543333e-05 -0.00015187928 5.7817399e-06 7.5467541e-05 -19.719268 0 988888 -19.719268 -19.719268 -2.2002131e-07 -5.1634244e-09 -3.1291844e-08 -6.2360866e-07 -19.719268 0 Loop time of 21.628 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7189643305 -19.719268153 -19.719268153 Force two-norm initial, final = 0.104085 3.49215e-07 Force max component initial, final = 0.0890694 7.97095e-08 Final line search alpha, max atom move = 0.5 3.98547e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.142 | 21.142 | 21.142 | 0.0 | 97.75 Neigh | 0.060435 | 0.060435 | 0.060435 | 0.0 | 0.28 Comm | 0.11148 | 0.11148 | 0.11148 | 0.0 | 0.52 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0014741 | 0.0014741 | 0.0014741 | 0.0 | 0.01 Other | | 0.3121 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134960 ave 134960 max 134960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134960 Ave neighs/atom = 1163.45 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 : 988888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988888 -19.713634 -19.713634 6.811747 -5.3136608 7.655771 18.093131 -19.713634 0 988900 -19.713804 -19.713804 -5.2115306 -5.2162176 2.4055525 -12.823927 -19.713804 0 989000 -19.713854 -19.713854 0.21289718 0.30515643 0.11372573 0.21980939 -19.713854 0 989100 -19.713855 -19.713855 -0.057602817 -0.069858333 -0.025231692 -0.077718427 -19.713855 0 989200 -19.713855 -19.713855 -0.01964303 0.026685061 -0.075182444 -0.010431708 -19.713855 0 989300 -19.713856 -19.713856 -0.016911941 -0.024609672 -0.040017581 0.01389143 -19.713856 0 989400 -19.713856 -19.713856 -0.013034701 0.0005844651 -0.0089755985 -0.03071297 -19.713856 0 989500 -19.713856 -19.713856 0.0071396981 0.009640475 0.014643495 -0.0028648761 -19.713856 0 989600 -19.713856 -19.713856 4.7831556e-06 9.1319128e-05 0.00020298055 -0.00027995021 -19.713856 0 989700 -19.713856 -19.713856 0.00030421624 0.00046302591 6.5228973e-05 0.00038439385 -19.713856 0 989800 -19.713856 -19.713856 9.8766157e-07 -5.3063288e-06 2.4892432e-06 5.7800703e-06 -19.713856 0 989900 -19.713856 -19.713856 -4.5837053e-07 -5.7307599e-08 -7.2867313e-07 -5.8913085e-07 -19.713856 0 989961 -19.713856 -19.713856 4.036045e-08 1.7320222e-07 3.7852936e-08 -8.9973808e-08 -19.713856 0 Loop time of 22.0205 on 1 procs for 1073 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7136335493 -19.7138555978 -19.7138555978 Force two-norm initial, final = 0.0866313 8.3587e-10 Force max component initial, final = 0.0758699 7.26485e-10 Final line search alpha, max atom move = 1 7.26485e-10 Iterations, force evaluations = 1073 2143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.52 | 21.52 | 21.52 | 0.0 | 97.73 Neigh | 0.070691 | 0.070691 | 0.070691 | 0.0 | 0.32 Comm | 0.1136 | 0.1136 | 0.1136 | 0.0 | 0.52 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0015039 | 0.0015039 | 0.0015039 | 0.0 | 0.01 Other | | 0.3147 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134935 ave 134935 max 134935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134935 Ave neighs/atom = 1163.23 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 : 989961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989961 -19.709702 -19.709702 5.0629065 -3.6439671 5.3757556 13.456931 -19.709702 0 990000 -19.70982 -19.70982 0.1440865 0.11536053 0.10741684 0.20948213 -19.70982 0 990100 -19.709829 -19.709829 0.032712638 0.015458962 0.070101641 0.012577312 -19.709829 0 990200 -19.709829 -19.709829 -0.021692038 -0.029231489 0.017449159 -0.053293784 -19.709829 0 990300 -19.709829 -19.709829 0.0013698195 0.0035083609 -0.002653788 0.0032548855 -19.709829 0 990400 -19.709829 -19.709829 -0.0029027756 -0.00054132642 -0.0051161611 -0.0030508394 -19.709829 0 990500 -19.709829 -19.709829 0.00029633592 0.0002874072 0.00023154817 0.00037005239 -19.709829 0 990600 -19.709829 -19.709829 -0.00011352958 -0.00025273578 -0.00017907129 9.1218341e-05 -19.709829 0 990667 -19.709829 -19.709829 -1.8080412e-07 -9.8667206e-07 5.7542959e-07 -1.3116989e-07 -19.709829 0 Loop time of 14.4557 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7097024361 -19.7098289365 -19.7098289365 Force two-norm initial, final = 0.0636567 1.08359e-07 Force max component initial, final = 0.0564395 2.29468e-08 Final line search alpha, max atom move = 0.5 1.14734e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.141 | 14.141 | 14.141 | 0.0 | 97.82 Neigh | 0.032472 | 0.032472 | 0.032472 | 0.0 | 0.22 Comm | 0.073963 | 0.073963 | 0.073963 | 0.0 | 0.51 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.00096798 | 0.00096798 | 0.00096798 | 0.0 | 0.01 Other | | 0.207 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134886 ave 134886 max 134886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134886 Ave neighs/atom = 1162.81 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 : 990667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990667 -19.707364 -19.707364 3.0249 -2.0858216 3.0879869 8.0725349 -19.707364 0 990700 -19.707411 -19.707411 0.81852805 -0.51112674 1.367477 1.5992339 -19.707411 0 990800 -19.707414 -19.707414 -0.053636482 -0.026637645 -0.12486041 -0.0094113879 -19.707414 0 990900 -19.707414 -19.707414 -0.034922466 -0.039761328 0.01273638 -0.07774245 -19.707414 0 991000 -19.707414 -19.707414 0.014905624 0.010143 0.0084949214 0.026078952 -19.707414 0 991100 -19.707414 -19.707414 -7.006331e-05 -4.0008767e-05 -5.7697798e-05 -0.00011248337 -19.707414 0 991200 -19.707414 -19.707414 -5.2611417e-05 -8.123926e-05 -4.0344581e-05 -3.6250409e-05 -19.707414 0 991300 -19.707414 -19.707414 -3.319172e-07 -4.6188762e-08 -1.6808112e-06 7.3124834e-07 -19.707414 0 991400 -19.707414 -19.707414 1.4954087e-07 9.9434945e-08 3.3605138e-07 1.3136295e-08 -19.707414 0 991500 -19.707414 -19.707414 -6.5489177e-09 -2.9008769e-08 2.9319904e-08 -1.9957889e-08 -19.707414 0 991600 -19.707414 -19.707414 -2.2618446e-08 -3.4174588e-08 -2.3007688e-08 -1.0673062e-08 -19.707414 0 991688 -19.707414 -19.707414 9.3106676e-12 8.6584692e-10 -3.0366741e-10 -5.3424751e-10 -19.707414 0 Loop time of 20.9359 on 1 procs for 1021 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7073635432 -19.7074138404 -19.7074138404 Force two-norm initial, final = 0.0379457 5.07757e-12 Force max component initial, final = 0.0338617 3.63237e-12 Final line search alpha, max atom move = 1 3.63237e-12 Iterations, force evaluations = 1021 2039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.511 | 20.511 | 20.511 | 0.0 | 97.97 Neigh | 0.017196 | 0.017196 | 0.017196 | 0.0 | 0.08 Comm | 0.10546 | 0.10546 | 0.10546 | 0.0 | 0.50 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.001471 | 0.001471 | 0.001471 | 0.0 | 0.01 Other | | 0.3008 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134802 ave 134802 max 134802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134802 Ave neighs/atom = 1162.09 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 : 991688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991688 -19.706704 -19.706704 0.91345021 -0.53304379 0.92248472 2.3509097 -19.706704 0 991700 -19.706712 -19.706712 -0.40181458 -0.57874934 -0.71025952 0.083565138 -19.706712 0 991800 -19.706715 -19.706715 -0.004833241 -0.0091139997 -0.0065637222 0.001177999 -19.706715 0 991900 -19.706715 -19.706715 0.010725147 0.025048064 0.0085453356 -0.0014179573 -19.706715 0 992000 -19.706715 -19.706715 -0.0036837456 -0.002632106 -0.004055831 -0.0043632999 -19.706715 0 992100 -19.706715 -19.706715 0.00025976918 0.00057294494 0.00014703205 5.9330536e-05 -19.706715 0 992108 -19.706715 -19.706715 -7.3382924e-05 -0.00041930033 -0.00029162179 0.00049077334 -19.706715 0 Loop time of 8.33804 on 1 procs for 420 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7067040791 -19.7067149435 -19.7067149435 Force two-norm initial, final = 0.0112991 3.61889e-06 Force max component initial, final = 0.00986217 2.05881e-06 Final line search alpha, max atom move = 1 2.05881e-06 Iterations, force evaluations = 420 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1614 | 8.1614 | 8.1614 | 0.0 | 97.88 Neigh | 0.013231 | 0.013231 | 0.013231 | 0.0 | 0.16 Comm | 0.042954 | 0.042954 | 0.042954 | 0.0 | 0.52 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.01 Other | | 0.1197 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134786 ave 134786 max 134786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134786 Ave neighs/atom = 1161.95 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 : 992108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992108 -19.707744 -19.707744 -1.2349565 0.87650318 -1.240995 -3.3403777 -19.707744 0 992200 -19.707758 -19.707758 -0.070140667 -0.0022528014 -0.071611955 -0.13655724 -19.707758 0 992300 -19.707758 -19.707758 -0.023058174 0.044673779 -0.077105117 -0.036743184 -19.707758 0 992400 -19.707758 -19.707758 0.055491702 0.093164867 0.012271859 0.061038381 -19.707758 0 992500 -19.707758 -19.707758 0.083453657 0.018473468 0.14607602 0.085811487 -19.707758 0 992600 -19.707758 -19.707758 0.028865041 0.018020483 0.050381335 0.018193305 -19.707758 0 992700 -19.707758 -19.707758 0.0021813783 -0.0018032217 0.006924616 0.0014227406 -19.707758 0 992800 -19.707758 -19.707758 0.00094021166 0.00039789629 0.0033017385 -0.00087899985 -19.707758 0 992824 -19.707758 -19.707758 -1.2369999e-05 7.2100789e-05 3.5405781e-05 -0.00014461657 -19.707758 0 Loop time of 14.5988 on 1 procs for 716 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 = -19.7077436198 -19.7077584653 -19.7077584653 Force two-norm initial, final = 0.0158353 9.37233e-07 Force max component initial, final = 0.0140134 6.06693e-07 Final line search alpha, max atom move = 0.5 3.03346e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.301 | 14.301 | 14.301 | 0.0 | 97.96 Neigh | 0.014379 | 0.014379 | 0.014379 | 0.0 | 0.10 Comm | 0.073532 | 0.073532 | 0.073532 | 0.0 | 0.50 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.00098562 | 0.00098562 | 0.00098562 | 0.0 | 0.01 Other | | 0.2091 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134821 ave 134821 max 134821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134821 Ave neighs/atom = 1162.25 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 : 992824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992824 -19.710444 -19.710444 -3.2436413 2.3569143 -3.3220171 -8.765821 -19.710444 0 992900 -19.7105 -19.7105 -0.29945323 -0.39292239 -0.53597713 0.030539832 -19.7105 0 993000 -19.710503 -19.710503 -0.11350956 -0.11577111 0.12962645 -0.35438402 -19.710503 0 993100 -19.710504 -19.710504 -0.12694008 -0.15426136 -0.23618019 0.0096213089 -19.710504 0 993200 -19.710504 -19.710504 -0.028886684 -0.046678154 -0.010718508 -0.029263392 -19.710504 0 993300 -19.710504 -19.710504 -0.0084105997 -0.001417951 -0.0049983912 -0.018815457 -19.710504 0 993400 -19.710504 -19.710504 -0.015872921 -0.023084522 -0.025155526 0.00062128374 -19.710504 0 993500 -19.710504 -19.710504 -0.0098776981 -0.0091324783 -0.0045217527 -0.015978863 -19.710504 0 993600 -19.710504 -19.710504 -0.0029597051 -0.00094531073 -0.0085771749 0.00064337024 -19.710504 0 993656 -19.710504 -19.710504 -0.00065236215 0.00047679913 -0.0012265881 -0.0012072975 -19.710504 0 Loop time of 17.1571 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7104436902 -19.7105042511 -19.7105042511 Force two-norm initial, final = 0.0412263 7.50024e-06 Force max component initial, final = 0.0367726 5.14513e-06 Final line search alpha, max atom move = 1 5.14513e-06 Iterations, force evaluations = 832 1663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.795 | 16.795 | 16.795 | 0.0 | 97.89 Neigh | 0.027959 | 0.027959 | 0.027959 | 0.0 | 0.16 Comm | 0.087121 | 0.087121 | 0.087121 | 0.0 | 0.51 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.01 Other | | 0.246 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134930 ave 134930 max 134930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134930 Ave neighs/atom = 1163.19 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 : 993656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993656 -19.714692 -19.714692 -5.1038538 3.7017235 -5.3849371 -13.628348 -19.714692 0 993700 -19.714822 -19.714822 -0.54263604 -0.71075157 -0.3538352 -0.56332134 -19.714822 0 993800 -19.714826 -19.714826 -0.16643168 -0.20121792 0.020340452 -0.31841758 -19.714826 0 993900 -19.714828 -19.714828 -0.060519475 -0.044703909 0.040901563 -0.17775608 -19.714828 0 994000 -19.714829 -19.714829 -0.054841417 -0.14318053 0.012448633 -0.033792356 -19.714829 0 994100 -19.71483 -19.71483 -0.036557248 -0.0069985699 -0.012415564 -0.09025761 -19.71483 0 994200 -19.71483 -19.71483 -0.0052340998 -0.00045685283 -0.010036462 -0.0052089848 -19.71483 0 994300 -19.71483 -19.71483 0.0048665125 0.0067029348 0.0066899462 0.0012066564 -19.71483 0 994400 -19.71483 -19.71483 0.0068716683 -0.00055736531 0.0075236381 0.013648732 -19.71483 0 994500 -19.71483 -19.71483 0.001174567 0.00026597946 0.0014078351 0.0018498864 -19.71483 0 994600 -19.71483 -19.71483 0.00010935177 -1.0183727e-05 0.00016833603 0.00016990301 -19.71483 0 994700 -19.71483 -19.71483 1.007584e-05 -5.6228711e-06 2.0397435e-05 1.5452954e-05 -19.71483 0 994713 -19.71483 -19.71483 5.7845488e-09 2.9195343e-09 6.7321017e-09 7.7020102e-09 -19.71483 0 Loop time of 21.518 on 1 procs for 1057 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 = -19.7146918768 -19.7148303426 -19.7148303426 Force two-norm initial, final = 0.0643768 3.47791e-09 Force max component initial, final = 0.0571654 6.9887e-10 Final line search alpha, max atom move = 0.5 3.49435e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.068 | 21.068 | 21.068 | 0.0 | 97.91 Neigh | 0.029176 | 0.029176 | 0.029176 | 0.0 | 0.14 Comm | 0.10955 | 0.10955 | 0.10955 | 0.0 | 0.51 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.0015404 | 0.0015404 | 0.0015404 | 0.0 | 0.01 Other | | 0.3097 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134917 ave 134917 max 134917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134917 Ave neighs/atom = 1163.08 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 : 994713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994713 -19.720252 -19.720252 -6.5892487 5.1917477 -7.3918737 -17.56762 -19.720252 0 994800 -19.720478 -19.720478 -0.08326927 -0.076331226 -0.22214674 0.04867016 -19.720478 0 994900 -19.720479 -19.720479 -0.033831755 -0.010296643 -0.046114331 -0.045084292 -19.720479 0 995000 -19.72048 -19.72048 -0.041927597 -0.077633915 -0.046590801 -0.0015580752 -19.72048 0 995100 -19.72048 -19.72048 -0.065065507 -0.050499938 -0.12074391 -0.023952672 -19.72048 0 995200 -19.720481 -19.720481 -0.099401981 -0.1385253 -0.079035532 -0.080645112 -19.720481 0 995300 -19.720481 -19.720481 0.0021121322 0.0013523289 0.00026157675 0.0047224909 -19.720481 0 995400 -19.720481 -19.720481 -0.00041089025 0.0052769392 0.0018050248 -0.0083146348 -19.720481 0 995429 -19.720481 -19.720481 4.0940438e-06 7.4683717e-05 7.1576518e-05 -0.0001339781 -19.720481 0 Loop time of 14.7148 on 1 procs for 716 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 = -19.7202522886 -19.7204805946 -19.7204805946 Force two-norm initial, final = 0.0840711 1.53381e-06 Force max component initial, final = 0.0736779 5.6192e-07 Final line search alpha, max atom move = 0.5 2.8096e-07 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.377 | 14.377 | 14.377 | 0.0 | 97.70 Neigh | 0.051266 | 0.051266 | 0.051266 | 0.0 | 0.35 Comm | 0.075848 | 0.075848 | 0.075848 | 0.0 | 0.52 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.01 Other | | 0.2095 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14007 ave 14007 max 14007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134949 ave 134949 max 134949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134949 Ave neighs/atom = 1163.35 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 : 995429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995429 -19.726679 -19.726679 -7.4534072 6.8264348 -9.2986358 -19.888021 -19.726679 0 995500 -19.72697 -19.72697 0.14857996 0.23845225 0.24896245 -0.041674819 -19.72697 0 995600 -19.726976 -19.726976 -0.031832057 -0.00039135234 -0.064973099 -0.030131719 -19.726976 0 995700 -19.726976 -19.726976 0.0061696799 -0.015132478 0.052808403 -0.019166885 -19.726976 0 995800 -19.726976 -19.726976 -0.0041790061 0.0016069304 0.0015541775 -0.015698126 -19.726976 0 995900 -19.726976 -19.726976 0.00090667218 -0.00101546 0.003721317 1.4159556e-05 -19.726976 0 996000 -19.726976 -19.726976 -0.0028562763 -0.0025958874 -0.0036885235 -0.002284418 -19.726976 0 996100 -19.726976 -19.726976 0.00051062769 0.00069687882 0.00013119203 0.00070381222 -19.726976 0 996200 -19.726976 -19.726976 0.00027418663 0.00014173841 0.00044869563 0.00023212585 -19.726976 0 996300 -19.726976 -19.726976 -1.763481e-06 -1.9185208e-06 -1.6430105e-06 -1.7289118e-06 -19.726976 0 996400 -19.726976 -19.726976 1.4169538e-06 2.2625797e-06 7.6786093e-07 1.2204208e-06 -19.726976 0 996500 -19.726976 -19.726976 -9.2277354e-09 -1.1814683e-09 -1.5627069e-08 -1.0874669e-08 -19.726976 0 996526 -19.726976 -19.726976 -1.8539903e-08 -1.6660636e-08 -2.7532135e-08 -1.1426939e-08 -19.726976 0 Loop time of 22.6416 on 1 procs for 1097 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7266794329 -19.7269758256 -19.7269758256 Force two-norm initial, final = 0.0977614 1.44135e-10 Force max component initial, final = 0.0833933 1.15431e-10 Final line search alpha, max atom move = 1 1.15431e-10 Iterations, force evaluations = 1097 2189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.119 | 22.119 | 22.119 | 0.0 | 97.69 Neigh | 0.078445 | 0.078445 | 0.078445 | 0.0 | 0.35 Comm | 0.11714 | 0.11714 | 0.11714 | 0.0 | 0.52 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.0014791 | 0.0014791 | 0.0014791 | 0.0 | 0.01 Other | | 0.3247 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134923 ave 134923 max 134923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134923 Ave neighs/atom = 1163.13 Neighbor list builds = 35 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 996526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996526 -19.7332 -19.7332 -7.4072469 8.5187692 -10.974937 -19.765573 -19.7332 0 996600 -19.73349 -19.73349 0.045386969 0.16417084 -0.10300435 0.074994411 -19.73349 0 996700 -19.7335 -19.7335 -0.037789132 0.028683976 0.082305953 -0.22435733 -19.7335 0 996800 -19.7335 -19.7335 0.0038355349 0.0092689813 -0.0010048335 0.003242457 -19.7335 0 996900 -19.7335 -19.7335 -0.00026396635 -0.00098072649 -0.00011852094 0.00030734837 -19.7335 0 997000 -19.7335 -19.7335 0.00016441187 0.0001655428 0.00027599391 5.169891e-05 -19.7335 0 997100 -19.7335 -19.7335 -4.8075881e-06 -4.6983189e-06 -2.1715343e-06 -7.5529111e-06 -19.7335 0 997200 -19.7335 -19.7335 -8.7270498e-08 -2.2793137e-07 -2.7073728e-06 2.6734926e-06 -19.7335 0 997265 -19.7335 -19.7335 9.4859898e-10 7.7505141e-09 -3.8832992e-11 -4.8658842e-09 -19.7335 0 Loop time of 15.0795 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7332000147 -19.733499651 -19.733499651 Force two-norm initial, final = 0.10258 1.36588e-10 Force max component initial, final = 0.0828617 3.24789e-11 Final line search alpha, max atom move = 0.5 1.62394e-11 Iterations, force evaluations = 739 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.679 | 14.679 | 14.679 | 0.0 | 97.34 Neigh | 0.10273 | 0.10273 | 0.10273 | 0.0 | 0.68 Comm | 0.080767 | 0.080767 | 0.080767 | 0.0 | 0.54 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.01 Other | | 0.2162 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134963 ave 134963 max 134963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134963 Ave neighs/atom = 1163.47 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 : 997265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997265 -19.738591 -19.738591 -5.9738357 10.327024 -12.240166 -16.008365 -19.738591 0 997300 -19.738788 -19.738788 -1.146866 -1.1636044 -1.3583798 -0.91861375 -19.738788 0 997400 -19.738799 -19.738799 -0.30958648 -0.28610334 -0.50377373 -0.13888238 -19.738799 0 997500 -19.738801 -19.738801 -0.29606182 -0.22196795 -0.39179878 -0.27441873 -19.738801 0 997600 -19.738802 -19.738802 0.29736368 0.24807577 0.23423689 0.40977839 -19.738802 0 997700 -19.738804 -19.738804 0.16549834 0.11315966 0.068484825 0.31485054 -19.738804 0 997800 -19.738804 -19.738804 0.033573176 0.10660741 0.049153421 -0.055041304 -19.738804 0 997900 -19.738804 -19.738804 -0.023617293 -0.018360352 -0.015649605 -0.036841922 -19.738804 0 998000 -19.738804 -19.738804 -0.017842867 -0.017078351 -0.016910277 -0.019539973 -19.738804 0 998100 -19.738804 -19.738804 0.00022112537 0.0031107366 0.00051768566 -0.0029650462 -19.738804 0 998200 -19.738804 -19.738804 7.9956386e-05 0.00011796304 4.7691164e-05 7.4214953e-05 -19.738804 0 998300 -19.738804 -19.738804 4.6585791e-07 7.4942984e-07 -1.5860338e-06 2.2341777e-06 -19.738804 0 998400 -19.738804 -19.738804 -7.548198e-07 -4.5630412e-07 -4.7316411e-07 -1.3349912e-06 -19.738804 0 998500 -19.738804 -19.738804 -2.3303125e-08 -7.7858665e-09 -4.9570661e-08 -1.2552849e-08 -19.738804 0 998600 -19.738804 -19.738804 -2.2346283e-08 1.5352373e-09 -5.2793714e-08 -1.5780373e-08 -19.738804 0 998632 -19.738804 -19.738804 -2.8814661e-08 -1.3861738e-08 -2.9573104e-08 -4.300914e-08 -19.738804 0 Loop time of 28.1593 on 1 procs for 1367 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7385914515 -19.7388037069 -19.7388037069 Force two-norm initial, final = 0.0958698 2.28196e-10 Force max component initial, final = 0.0670964 1.80275e-10 Final line search alpha, max atom move = 1 1.80275e-10 Iterations, force evaluations = 1367 2730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.536 | 27.536 | 27.536 | 0.0 | 97.79 Neigh | 0.075133 | 0.075133 | 0.075133 | 0.0 | 0.27 Comm | 0.14366 | 0.14366 | 0.14366 | 0.0 | 0.51 Output | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.00 Modify | 0.0019822 | 0.0019822 | 0.0019822 | 0.0 | 0.01 Other | | 0.4018 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135076 ave 135076 max 135076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135076 Ave neighs/atom = 1164.45 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 : 998632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998632 -19.741202 -19.741202 -2.7710992 11.930243 -12.753015 -7.4905253 -19.741202 0 998700 -19.741282 -19.741282 -0.27471766 -0.18680308 -0.0099826053 -0.62736729 -19.741282 0 998800 -19.741285 -19.741285 -0.026821997 -0.011726924 -0.12397444 0.055235375 -19.741285 0 998900 -19.741288 -19.741288 0.03343162 0.03438822 0.010369818 0.055536823 -19.741288 0 999000 -19.741289 -19.741289 0.030765569 0.05671315 -0.020123526 0.055707082 -19.741289 0 999100 -19.741289 -19.741289 -0.0018138696 0.0013547145 0.00090604344 -0.0077023666 -19.741289 0 999200 -19.741289 -19.741289 0.016034617 -0.0019806105 0.047887521 0.0021969404 -19.741289 0 999300 -19.741289 -19.741289 -0.0020244534 -0.0014422472 -0.0052621562 0.0006310432 -19.741289 0 999337 -19.741289 -19.741289 -8.9867603e-06 -1.9695936e-05 -0.00011871193 0.00011144758 -19.741289 0 Loop time of 14.392 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7412023022 -19.7412886456 -19.7412886456 Force two-norm initial, final = 0.0800512 8.89249e-07 Force max component initial, final = 0.0534431 4.97559e-07 Final line search alpha, max atom move = 0.5 2.48779e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.076 | 14.076 | 14.076 | 0.0 | 97.81 Neigh | 0.035227 | 0.035227 | 0.035227 | 0.0 | 0.24 Comm | 0.073759 | 0.073759 | 0.073759 | 0.0 | 0.51 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.01 Other | | 0.2056 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135089 ave 135089 max 135089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135089 Ave neighs/atom = 1164.56 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 : 999337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999337 -19.739322 -19.739322 2.2488586 13.007632 -12.30699 6.0459335 -19.739322 0 999400 -19.739417 -19.739417 -0.054801506 -0.040053532 -0.063175756 -0.061175231 -19.739417 0 999500 -19.73942 -19.73942 -0.066630573 -0.15960455 -0.043241976 0.0029548115 -19.73942 0 999600 -19.739421 -19.739421 -0.096744368 -0.090204565 -0.14380998 -0.056218555 -19.739421 0 999700 -19.739421 -19.739421 0.088167032 0.099857852 -0.050356497 0.21499974 -19.739421 0 999800 -19.739421 -19.739421 -0.012749542 -0.085842822 -0.0012892607 0.048883458 -19.739421 0 999900 -19.739421 -19.739421 -0.0022506993 -0.0023686045 -0.0022224979 -0.0021609956 -19.739421 0 1000000 -19.739421 -19.739421 -0.0022773057 0.00790936 -0.0040499578 -0.010691319 -19.739421 0 1000100 -19.739421 -19.739421 0.00074251052 0.0011780995 -0.00010432766 0.0011537597 -19.739421 0 1000200 -19.739421 -19.739421 -0.0010646223 -0.0021675742 -0.00012335862 -0.00090293394 -19.739421 0 1000245 -19.739421 -19.739421 7.2885412e-05 0.00015986346 -5.0492244e-05 0.00010928502 -19.739421 0 Loop time of 18.4905 on 1 procs for 908 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7393215318 -19.7394210245 -19.7394210245 Force two-norm initial, final = 0.0797385 8.84272e-07 Force max component initial, final = 0.0545059 6.69753e-07 Final line search alpha, max atom move = 1 6.69753e-07 Iterations, force evaluations = 908 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.098 | 18.098 | 18.098 | 0.0 | 97.88 Neigh | 0.029019 | 0.029019 | 0.029019 | 0.0 | 0.16 Comm | 0.094522 | 0.094522 | 0.094522 | 0.0 | 0.51 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.01 Other | | 0.2672 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135114 ave 135114 max 135114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135114 Ave neighs/atom = 1164.78 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 : 1000245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000245 -19.731976 -19.731976 8.6708764 13.147126 -10.735254 23.600756 -19.731976 0 1000300 -19.732411 -19.732411 -0.5240329 -3.1491946 0.55394204 1.0231539 -19.732411 0 1000400 -19.732424 -19.732424 -0.1581032 0.29272052 -0.3231124 -0.44391772 -19.732424 0 1000500 -19.732426 -19.732426 -0.21812927 -0.63332631 -0.38785346 0.36679196 -19.732426 0 1000600 -19.732427 -19.732427 0.018404653 0.020196475 0.0030256665 0.031991817 -19.732427 0 1000700 -19.732427 -19.732427 0.016303834 0.018688242 0.018768853 0.011454408 -19.732427 0 1000800 -19.732427 -19.732427 0.0060887616 0.0096183427 -0.00051722844 0.0091651706 -19.732427 0 1000900 -19.732427 -19.732427 0.00036222208 0.00021768467 -0.00094780927 0.0018167908 -19.732427 0 1000959 -19.732427 -19.732427 3.5610805e-06 1.3188469e-05 2.067369e-06 -4.5725967e-06 -19.732427 0 Loop time of 14.8193 on 1 procs for 714 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 = -19.7319758615 -19.7324269711 -19.7324269711 Force two-norm initial, final = 0.123702 4.4359e-07 Force max component initial, final = 0.0989 1.13131e-07 Final line search alpha, max atom move = 0.5 5.65654e-08 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.445 | 14.445 | 14.445 | 0.0 | 97.47 Neigh | 0.084755 | 0.084755 | 0.084755 | 0.0 | 0.57 Comm | 0.077857 | 0.077857 | 0.077857 | 0.0 | 0.53 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.01 Other | | 0.2107 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134998 ave 134998 max 134998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134998 Ave neighs/atom = 1163.78 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000959 -19.719642 -19.719642 14.923897 11.908866 -8.4097284 41.272554 -19.719642 0 1001000 -19.720709 -19.720709 0.62365149 1.461799 0.26013913 0.1490163 -19.720709 0 1001100 -19.720765 -19.720765 0.13293377 0.39136468 -0.069271017 0.076707632 -19.720765 0 1001200 -19.720767 -19.720767 0.15268439 0.027110732 0.49849762 -0.067555169 -19.720767 0 1001300 -19.720767 -19.720767 0.033004833 0.17817433 -0.012490548 -0.066669284 -19.720767 0 1001400 -19.720768 -19.720768 0.0031858879 0.0079543982 0.003364155 -0.0017608895 -19.720768 0 1001500 -19.720768 -19.720768 -0.0018518101 0.0078741869 -0.0069373016 -0.0064923156 -19.720768 0 1001600 -19.720768 -19.720768 0.00035639088 0.0026584573 -0.0088841889 0.0072949043 -19.720768 0 1001700 -19.720768 -19.720768 0.00074162568 0.0038838007 -0.0082673261 0.0066084025 -19.720768 0 1001752 -19.720768 -19.720768 5.7267746e-05 0.00020557967 -4.5143541e-05 1.1367114e-05 -19.720768 0 Loop time of 16.2358 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7196419215 -19.720767659 -19.720767659 Force two-norm initial, final = 0.186752 1.07507e-06 Force max component initial, final = 0.172993 8.61971e-07 Final line search alpha, max atom move = 1 8.61971e-07 Iterations, force evaluations = 793 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.803 | 15.803 | 15.803 | 0.0 | 97.33 Neigh | 0.114 | 0.114 | 0.114 | 0.0 | 0.70 Comm | 0.086664 | 0.086664 | 0.086664 | 0.0 | 0.53 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.01 Other | | 0.231 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134853 ave 134853 max 134853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134853 Ave neighs/atom = 1162.53 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 : 1001752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001752 -19.704082 -19.704082 19.57618 9.4439496 -5.9207688 55.205359 -19.704082 0 1001800 -19.705821 -19.705821 -9.5192885 -7.0425527 -21.925379 0.41006598 -19.705821 0 1001900 -19.705884 -19.705884 -0.55646834 -0.72647843 -0.15690227 -0.7860243 -19.705884 0 1002000 -19.705888 -19.705888 -0.31048293 -0.28705654 -0.16528718 -0.47910508 -19.705888 0 1002100 -19.705894 -19.705894 -0.15657103 -0.26830356 -0.21063675 0.0092272133 -19.705894 0 1002200 -19.705918 -19.705918 -0.011442737 -0.018645626 -0.03387533 0.018192746 -19.705918 0 1002300 -19.705918 -19.705918 -0.0051097589 0.0033582721 -0.014749273 -0.0039382753 -19.705918 0 1002400 -19.705918 -19.705918 -0.02323562 -0.031414426 0.0012973234 -0.039589759 -19.705918 0 1002500 -19.705918 -19.705918 0.0085807769 0.021970255 0.0040777259 -0.00030564999 -19.705918 0 1002600 -19.705918 -19.705918 -0.0019596635 0.0077326781 -0.0063814721 -0.0072301964 -19.705918 0 1002700 -19.705918 -19.705918 -0.00061538389 0.00014635741 -0.00048681168 -0.0015056974 -19.705918 0 1002800 -19.705918 -19.705918 5.2357558e-05 9.2194859e-05 -1.4483375e-05 7.936119e-05 -19.705918 0 1002900 -19.705918 -19.705918 6.2116664e-05 8.6224098e-05 7.0032606e-05 3.0093288e-05 -19.705918 0 1003000 -19.705918 -19.705918 -7.7794414e-07 1.6999696e-06 -2.9212563e-07 -3.7416764e-06 -19.705918 0 1003100 -19.705918 -19.705918 -1.1337559e-07 -1.6349177e-07 -1.0863254e-07 -6.8002468e-08 -19.705918 0 1003163 -19.705918 -19.705918 -1.3183143e-10 -3.1742699e-09 3.2713409e-10 2.4516415e-09 -19.705918 0 Loop time of 28.7104 on 1 procs for 1411 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 = -19.7040819087 -19.705917668 -19.705917668 Force two-norm initial, final = 0.240442 1.83265e-10 Force max component initial, final = 0.231481 4.36697e-11 Final line search alpha, max atom move = 0.5 2.18348e-11 Iterations, force evaluations = 1411 2819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.026 | 28.026 | 28.026 | 0.0 | 97.62 Neigh | 0.12165 | 0.12165 | 0.12165 | 0.0 | 0.42 Comm | 0.14967 | 0.14967 | 0.14967 | 0.0 | 0.52 Output | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.00 Modify | 0.0018826 | 0.0018826 | 0.0018826 | 0.0 | 0.01 Other | | 0.4108 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134860 ave 134860 max 134860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134860 Ave neighs/atom = 1162.59 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 : 1003163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003163 -19.68737 -19.68737 21.940021 6.4009206 -3.8049593 63.224101 -19.68737 0 1003200 -19.689452 -19.689452 7.7081163 7.1737474 9.7170037 6.2335979 -19.689452 0 1003300 -19.689639 -19.689639 -0.44141738 0.79702954 -1.9528219 -0.16845981 -19.689639 0 1003400 -19.689648 -19.689648 0.14060111 0.34979205 0.060182694 0.01182859 -19.689648 0 1003500 -19.689648 -19.689648 -0.02980016 -0.027177364 -0.05039106 -0.011832055 -19.689648 0 1003600 -19.689648 -19.689648 0.012581672 0.024791487 -0.032408252 0.045361781 -19.689648 0 1003700 -19.689648 -19.689648 0.0018515436 0.0025120639 0.008744945 -0.0057023781 -19.689648 0 1003800 -19.689648 -19.689648 0.00075270809 0.0021833041 -0.00038894773 0.00046376785 -19.689648 0 1003879 -19.689648 -19.689648 -0.00055717223 0.00057378019 0.00036293483 -0.0026082317 -19.689648 0 Loop time of 14.8243 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6873696973 -19.6896482013 -19.6896482013 Force two-norm initial, final = 0.271849 1.17349e-05 Force max component initial, final = 0.265241 1.0941e-05 Final line search alpha, max atom move = 1 1.0941e-05 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.405 | 14.405 | 14.405 | 0.0 | 97.17 Neigh | 0.12493 | 0.12493 | 0.12493 | 0.0 | 0.84 Comm | 0.080283 | 0.080283 | 0.080283 | 0.0 | 0.54 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.00 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.01 Other | | 0.2126 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134699 ave 134699 max 134699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134699 Ave neighs/atom = 1161.2 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 : 1003879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003879 -19.671061 -19.671061 22.214603 3.5156592 -2.2358914 65.364041 -19.671061 0 1003900 -19.673091 -19.673091 7.0496269 -4.3941319 15.534639 10.008373 -19.673091 0 1004000 -19.673414 -19.673414 -1.5576116 -1.350546 -0.87519373 -2.4470951 -19.673414 0 1004100 -19.673421 -19.673421 0.0073468484 0.040623114 -0.023416044 0.0048334753 -19.673421 0 1004200 -19.673421 -19.673421 0.060554021 0.039489081 0.058553362 0.08361962 -19.673421 0 1004300 -19.673422 -19.673422 0.019434738 0.0093087925 0.018970848 0.030024575 -19.673422 0 1004400 -19.673422 -19.673422 0.011348904 0.0043629535 0.016376825 0.013306933 -19.673422 0 1004500 -19.673422 -19.673422 0.0084699423 -0.0014207882 0.011571478 0.015259137 -19.673422 0 1004600 -19.673422 -19.673422 -0.00010371938 0.00059537243 -0.00048799155 -0.00041853902 -19.673422 0 1004620 -19.673422 -19.673422 8.5655503e-06 -0.00097075098 -1.9369286e-05 0.0010158169 -19.673422 0 Loop time of 15.3222 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6710613813 -19.6734221538 -19.6734221538 Force two-norm initial, final = 0.279736 7.62677e-06 Force max component initial, final = 0.274381 4.26381e-06 Final line search alpha, max atom move = 1 4.26381e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.858 | 14.858 | 14.858 | 0.0 | 96.97 Neigh | 0.16053 | 0.16053 | 0.16053 | 0.0 | 1.05 Comm | 0.084382 | 0.084382 | 0.084382 | 0.0 | 0.55 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.01 Other | | 0.2182 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134603 ave 134603 max 134603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134603 Ave neighs/atom = 1160.37 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 : 1004620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004620 -19.65602 -19.65602 21.02721 1.1216134 -1.2253833 63.1854 -19.65602 0 1004700 -19.65811 -19.65811 0.86738 3.5527959 -0.1994309 -0.75122499 -19.65811 0 1004800 -19.658186 -19.658186 0.12845317 0.19987242 0.25543717 -0.069950092 -19.658186 0 1004900 -19.658189 -19.658189 0.14990953 0.32684474 0.13843927 -0.015555415 -19.658189 0 1005000 -19.65819 -19.65819 -0.04841726 -0.017501089 -0.097275521 -0.030475171 -19.65819 0 1005100 -19.65819 -19.65819 -0.0041388226 0.0013398498 -0.04846085 0.034704532 -19.65819 0 1005200 -19.65819 -19.65819 -0.0011034412 -0.014091725 0.0033566774 0.0074247239 -19.65819 0 1005300 -19.65819 -19.65819 -0.0016728731 -0.00042822235 -0.0050605407 0.00047014366 -19.65819 0 1005309 -19.65819 -19.65819 0.00013097476 0.00038835628 0.00089588649 -0.00089131851 -19.65819 0 Loop time of 14.3863 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.656019948 -19.6581896913 -19.6581896913 Force two-norm initial, final = 0.269995 1.1387e-05 Force max component initial, final = 0.265402 3.76518e-06 Final line search alpha, max atom move = 1 3.76518e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.823 | 13.823 | 13.823 | 0.0 | 96.08 Neigh | 0.27006 | 0.27006 | 0.27006 | 0.0 | 1.88 Comm | 0.086446 | 0.086446 | 0.086446 | 0.0 | 0.60 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.00098276 | 0.00098276 | 0.00098276 | 0.0 | 0.01 Other | | 0.2059 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134524 ave 134524 max 134524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134524 Ave neighs/atom = 1159.69 Neighbor list builds = 116 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 : 1005309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005309 -19.642624 -19.642624 19.054682 -0.53961115 -0.60429111 58.307949 -19.642624 0 1005400 -19.644446 -19.644446 1.1770051 1.3024865 1.3455661 0.88296275 -19.644446 0 1005500 -19.644459 -19.644459 0.041026167 0.13205221 -0.093916731 0.084943018 -19.644459 0 1005600 -19.644459 -19.644459 0.032181984 0.050423829 -0.095674585 0.14179671 -19.644459 0 1005700 -19.64446 -19.64446 0.0108028 -0.039028523 0.054561278 0.016875645 -19.64446 0 1005800 -19.64446 -19.64446 -0.0076759236 -0.0087960491 -0.0099292271 -0.0043024947 -19.64446 0 1005900 -19.64446 -19.64446 0.00075381261 0.00095889707 0.00085898485 0.00044355592 -19.64446 0 1006000 -19.64446 -19.64446 -0.00031905227 1.4896615e-05 -1.1401305e-07 -0.00097193941 -19.64446 0 1006100 -19.64446 -19.64446 3.7497374e-06 9.0528675e-06 -2.5978211e-05 2.8174555e-05 -19.64446 0 1006200 -19.64446 -19.64446 3.0245637e-06 -1.2562199e-05 -1.3823215e-06 2.3018211e-05 -19.64446 0 1006300 -19.64446 -19.64446 8.6378788e-08 -4.8062093e-07 -3.9170728e-07 1.1314646e-06 -19.64446 0 1006373 -19.64446 -19.64446 -1.2130995e-09 2.043281e-08 -2.0151547e-08 -3.9205618e-09 -19.64446 0 Loop time of 21.6373 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.642623711 -19.6444598276 -19.6444598276 Force two-norm initial, final = 0.249123 4.45422e-10 Force max component initial, final = 0.245068 8.70699e-11 Final line search alpha, max atom move = 0.5 4.35349e-11 Iterations, force evaluations = 1064 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.058 | 21.058 | 21.058 | 0.0 | 97.32 Neigh | 0.1509 | 0.1509 | 0.1509 | 0.0 | 0.70 Comm | 0.1164 | 0.1164 | 0.1164 | 0.0 | 0.54 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.0014095 | 0.0014095 | 0.0014095 | 0.0 | 0.01 Other | | 0.3104 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134452 ave 134452 max 134452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134452 Ave neighs/atom = 1159.07 Neighbor list builds = 65 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 : 1006373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006373 -19.630981 -19.630981 16.786285 -1.517488 -0.20327818 52.079621 -19.630981 0 1006400 -19.632287 -19.632287 5.5851909 6.1018619 9.3883519 1.265359 -19.632287 0 1006500 -19.632437 -19.632437 0.095748047 0.12969347 0.073501787 0.084048887 -19.632437 0 1006600 -19.632442 -19.632442 0.019417416 -0.098940575 -0.11791591 0.27510873 -19.632442 0 1006700 -19.632444 -19.632444 -0.089278104 -0.29516705 -0.19456402 0.22189676 -19.632444 0 1006800 -19.632444 -19.632444 0.0087931081 0.017347764 0.0021525717 0.0068789885 -19.632444 0 1006900 -19.632445 -19.632445 0.031934822 0.026158744 0.081484928 -0.011839207 -19.632445 0 1007000 -19.632445 -19.632445 0.011371799 0.025482136 -0.0059476666 0.014580927 -19.632445 0 1007100 -19.632445 -19.632445 0.0014582797 0.0024690406 0.00372197 -0.0018161715 -19.632445 0 1007200 -19.632445 -19.632445 0.00016689213 0.00024199524 0.00029482117 -3.6140016e-05 -19.632445 0 1007229 -19.632445 -19.632445 -6.2439768e-05 -0.00015294611 -0.00010610511 7.1731915e-05 -19.632445 0 Loop time of 17.6886 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6309812857 -19.6324445554 -19.6324445554 Force two-norm initial, final = 0.222605 8.41188e-07 Force max component initial, final = 0.219019 6.43606e-07 Final line search alpha, max atom move = 1 6.43606e-07 Iterations, force evaluations = 856 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.174 | 17.174 | 17.174 | 0.0 | 97.09 Neigh | 0.16095 | 0.16095 | 0.16095 | 0.0 | 0.91 Comm | 0.097395 | 0.097395 | 0.097395 | 0.0 | 0.55 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.0012121 | 0.0012121 | 0.0012121 | 0.0 | 0.01 Other | | 0.2545 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134476 ave 134476 max 134476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134476 Ave neighs/atom = 1159.28 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 : 1007229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007229 -19.631954 -19.631954 0.59438838 0.11095246 -0.25089862 1.9231113 -19.631954 0 1007300 -19.631956 -19.631956 -0.008144262 -0.040852432 0.0061634606 0.010256186 -19.631956 0 1007400 -19.631956 -19.631956 -0.010436297 -0.016146847 -0.0070419206 -0.0081201238 -19.631956 0 1007500 -19.631956 -19.631956 -0.00073782217 -0.0007889257 0.0015973463 -0.0030218871 -19.631956 0 1007600 -19.631956 -19.631956 -0.0044614801 -0.0065517709 -0.0036146509 -0.0032180185 -19.631956 0 1007695 -19.631956 -19.631956 -5.1661227e-05 8.8663681e-05 6.3099718e-05 -0.00030674708 -19.631956 0 Loop time of 9.37129 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6319540488 -19.6319563376 -19.6319563376 Force two-norm initial, final = 0.00829995 1.45256e-06 Force max component initial, final = 0.00809195 1.29071e-06 Final line search alpha, max atom move = 1 1.29071e-06 Iterations, force evaluations = 466 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1772 | 9.1772 | 9.1772 | 0.0 | 97.93 Neigh | 0.0094731 | 0.0094731 | 0.0094731 | 0.0 | 0.10 Comm | 0.048081 | 0.048081 | 0.048081 | 0.0 | 0.51 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.01 Other | | 0.1358 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134390 ave 134390 max 134390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134390 Ave neighs/atom = 1158.53 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 : 1007695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007695 -19.620593 -19.620593 14.306851 -2.1053412 -0.049541675 45.075435 -19.620593 0 1007700 -19.621155 -19.621155 -54.47586 -68.42223 -69.525443 -25.479907 -19.621155 0 1007800 -19.621687 -19.621687 -0.27396875 -0.24873163 -0.64642903 0.073254412 -19.621687 0 1007900 -19.621691 -19.621691 -0.14283742 -0.034379133 -0.12624932 -0.26788382 -19.621691 0 1008000 -19.621693 -19.621693 0.11598295 0.44212413 0.11742189 -0.21159718 -19.621693 0 1008100 -19.621699 -19.621699 -0.0214456 -0.025994664 -0.014160197 -0.02418194 -19.621699 0 1008200 -19.621699 -19.621699 -0.053336976 -0.085899643 -0.015083906 -0.05902738 -19.621699 0 1008300 -19.6217 -19.6217 -0.006335009 -0.005995997 -0.00023117295 -0.012777857 -19.6217 0 1008400 -19.6217 -19.6217 -0.0040019365 -0.0070791809 -0.0060008157 0.001074187 -19.6217 0 1008500 -19.6217 -19.6217 0.0083417031 0.0055168298 0.010131744 0.0093765358 -19.6217 0 1008600 -19.6217 -19.6217 -6.0506726e-05 -3.9307852e-05 5.9123144e-05 -0.00020133547 -19.6217 0 1008700 -19.6217 -19.6217 -0.00021369965 -0.00048386745 -0.00021837684 6.1145352e-05 -19.6217 0 1008767 -19.6217 -19.6217 7.4926574e-08 -4.2312283e-06 5.2093057e-07 3.9350775e-06 -19.6217 0 Loop time of 23.5334 on 1 procs for 1072 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 = -19.6205929495 -19.6216995578 -19.6216995578 Force two-norm initial, final = 0.19283 3.70046e-08 Force max component initial, final = 0.18967 1.78139e-08 Final line search alpha, max atom move = 0.5 8.90694e-09 Iterations, force evaluations = 1072 2139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.983 | 22.983 | 22.983 | 0.0 | 97.66 Neigh | 0.09243 | 0.09243 | 0.09243 | 0.0 | 0.39 Comm | 0.12037 | 0.12037 | 0.12037 | 0.0 | 0.51 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.0016053 | 0.0016053 | 0.0016053 | 0.0 | 0.01 Other | | 0.3354 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134286 ave 134286 max 134286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134286 Ave neighs/atom = 1157.64 Neighbor list builds = 39 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008767 -19.612357 -19.612357 11.877663 -2.2992053 0.023292718 37.908901 -19.612357 0 1008800 -19.613097 -19.613097 2.3310302 0.90657212 3.8703882 2.2161303 -19.613097 0 1008900 -19.613147 -19.613147 -0.038477914 0.13165807 -0.10789257 -0.13919924 -19.613147 0 1009000 -19.613149 -19.613149 -0.031278597 -0.37664374 0.3397919 -0.056983944 -19.613149 0 1009100 -19.61315 -19.61315 0.0048346505 -0.031700743 0.029289018 0.016915677 -19.61315 0 1009200 -19.61315 -19.61315 0.032673494 0.0099454359 0.027211705 0.060863341 -19.61315 0 1009300 -19.61315 -19.61315 0.0015463572 0.0045072464 -0.0039487812 0.0040806064 -19.61315 0 1009396 -19.61315 -19.61315 2.222642e-05 7.9526299e-05 0.00015052269 -0.00016336973 -19.61315 0 Loop time of 14.517 on 1 procs for 629 steps with 116 atoms 94.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6123570136 -19.6131500347 -19.6131500347 Force two-norm initial, final = 0.162322 1.42057e-06 Force max component initial, final = 0.159591 6.87763e-07 Final line search alpha, max atom move = 1 6.87763e-07 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.122 | 14.122 | 14.122 | 0.0 | 97.28 Neigh | 0.081659 | 0.081659 | 0.081659 | 0.0 | 0.56 Comm | 0.092666 | 0.092666 | 0.092666 | 0.0 | 0.64 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.01 Other | | 0.2198 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134246 ave 134246 max 134246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134246 Ave neighs/atom = 1157.29 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009396 -19.605689 -19.605689 9.5912706 -2.2032068 0.067105626 30.909913 -19.605689 0 1009400 -19.605747 -19.605747 -12.683845 -20.930011 -21.420167 4.2986434 -19.605747 0 1009500 -19.606223 -19.606223 -0.023985398 -0.017788809 -0.012563331 -0.041604054 -19.606223 0 1009600 -19.606224 -19.606224 -0.13957205 -0.004177566 -0.24882458 -0.16571401 -19.606224 0 1009700 -19.606224 -19.606224 -0.0035791291 0.00077920244 -0.0068056414 -0.0047109484 -19.606224 0 1009800 -19.606224 -19.606224 -0.0038909676 -0.0067049138 -0.0028547747 -0.0021132143 -19.606224 0 1009900 -19.606224 -19.606224 0.00013801091 -4.2635442e-05 0.00027538523 0.00018128295 -19.606224 0 1010000 -19.606224 -19.606224 2.0548772e-05 5.8796093e-05 1.5658866e-05 -1.2808643e-05 -19.606224 0 1010031 -19.606224 -19.606224 -5.563119e-05 -0.00010675624 -1.3482691e-05 -4.6654638e-05 -19.606224 0 Loop time of 11.3009 on 1 procs for 635 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6056889247 -19.6062242714 -19.6062242714 Force two-norm initial, final = 0.132466 4.96942e-07 Force max component initial, final = 0.13018 4.49783e-07 Final line search alpha, max atom move = 1 4.49783e-07 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.002 | 11.002 | 11.002 | 0.0 | 97.36 Neigh | 0.075 | 0.075 | 0.075 | 0.0 | 0.66 Comm | 0.062413 | 0.062413 | 0.062413 | 0.0 | 0.55 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.01 Other | | 0.1599 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134246 ave 134246 max 134246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134246 Ave neighs/atom = 1157.29 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010031 -19.600501 -19.600501 7.4924555 -1.8383864 0.083222031 24.232531 -19.600501 0 1010100 -19.600827 -19.600827 0.086692838 0.028692047 0.045520835 0.18586563 -19.600827 0 1010200 -19.600835 -19.600835 0.0023746388 -0.011709008 0.022393457 -0.003560533 -19.600835 0 1010300 -19.600835 -19.600835 -0.045663694 -0.039094866 -0.061688904 -0.036207311 -19.600835 0 1010400 -19.600835 -19.600835 0.006753026 0.0045124944 0.014845573 0.00090101105 -19.600835 0 1010500 -19.600835 -19.600835 0.0034139315 0.012349507 0.0034470635 -0.0055547761 -19.600835 0 1010600 -19.600835 -19.600835 -6.1707744e-05 0.00014272443 1.7068286e-05 -0.00034491595 -19.600835 0 1010700 -19.600835 -19.600835 -7.1814721e-05 -8.9609479e-05 -1.0111686e-05 -0.000115723 -19.600835 0 1010743 -19.600835 -19.600835 1.8621723e-06 1.4490967e-06 1.5723725e-06 2.5650478e-06 -19.600835 0 Loop time of 13.8593 on 1 procs for 712 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 = -19.600501015 -19.6008347088 -19.6008347088 Force two-norm initial, final = 0.103894 1.04216e-07 Force max component initial, final = 0.102093 2.48878e-08 Final line search alpha, max atom move = 0.5 1.24439e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.534 | 13.534 | 13.534 | 0.0 | 97.65 Neigh | 0.04169 | 0.04169 | 0.04169 | 0.0 | 0.30 Comm | 0.08394 | 0.08394 | 0.08394 | 0.0 | 0.61 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0008769 | 0.0008769 | 0.0008769 | 0.0 | 0.01 Other | | 0.1984 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134249 ave 134249 max 134249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134249 Ave neighs/atom = 1157.32 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 : 1010743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010743 -19.59672 -19.59672 5.395129 -1.4573638 0.064580976 17.57817 -19.59672 0 1010800 -19.596898 -19.596898 0.31836693 0.046170181 0.48527229 0.42365834 -19.596898 0 1010900 -19.596902 -19.596902 -0.0010116981 -0.0054377962 0.039693224 -0.037290522 -19.596902 0 1011000 -19.596902 -19.596902 0.032380193 0.058463255 0.025251698 0.013425624 -19.596902 0 1011100 -19.596902 -19.596902 0.11236593 0.121227 0.053813841 0.16205694 -19.596902 0 1011200 -19.596903 -19.596903 0.00016734376 3.9472213e-05 0.00016056908 0.00030198998 -19.596903 0 1011300 -19.596903 -19.596903 0.00014361775 6.7279713e-05 8.3765803e-05 0.00027980772 -19.596903 0 1011334 -19.596903 -19.596903 -0.00031956342 -0.00059649549 -0.00050266116 0.00014046638 -19.596903 0 Loop time of 14.701 on 1 procs for 591 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5967200058 -19.5969025211 -19.5969025211 Force two-norm initial, final = 0.0754406 3.35042e-06 Force max component initial, final = 0.074078 2.51431e-06 Final line search alpha, max atom move = 1 2.51431e-06 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.404 | 14.404 | 14.404 | 0.0 | 97.98 Neigh | 0.041865 | 0.041865 | 0.041865 | 0.0 | 0.28 Comm | 0.064292 | 0.064292 | 0.064292 | 0.0 | 0.44 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.01 Other | | 0.1897 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134254 ave 134254 max 134254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134254 Ave neighs/atom = 1157.36 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 : 1011334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011334 -19.594284 -19.594284 3.4378918 -1.0232854 0.045573139 11.291388 -19.594284 0 1011400 -19.594363 -19.594363 -1.1461336 -1.8039486 -1.2040266 -0.43042567 -19.594363 0 1011500 -19.594364 -19.594364 0.030674864 0.017261203 -0.064005799 0.13876919 -19.594364 0 1011600 -19.594364 -19.594364 0.018849878 0.025074539 -0.0098207321 0.041295828 -19.594364 0 1011700 -19.594365 -19.594365 -0.020663108 -0.025855323 -0.022836555 -0.013297446 -19.594365 0 1011800 -19.594365 -19.594365 0.0033645737 0.0087366908 0.0054278624 -0.0040708322 -19.594365 0 1011900 -19.594365 -19.594365 -2.4725475e-05 -5.977599e-05 -5.4712475e-05 4.0312041e-05 -19.594365 0 1011988 -19.594365 -19.594365 -1.3816679e-05 -2.025535e-05 -2.1643776e-05 4.4908852e-07 -19.594365 0 Loop time of 14.0989 on 1 procs for 654 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5942843053 -19.5943645944 -19.5943645944 Force two-norm initial, final = 0.0485299 1.26883e-07 Force max component initial, final = 0.047594 9.12409e-08 Final line search alpha, max atom move = 1 9.12409e-08 Iterations, force evaluations = 654 1307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.79 | 13.79 | 13.79 | 0.0 | 97.81 Neigh | 0.037561 | 0.037561 | 0.037561 | 0.0 | 0.27 Comm | 0.071783 | 0.071783 | 0.071783 | 0.0 | 0.51 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.01 Other | | 0.1987 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134245 ave 134245 max 134245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134245 Ave neighs/atom = 1157.28 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 : 1011988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011988 -19.593156 -19.593156 1.6145538 -0.42772399 0.018504355 5.252881 -19.593156 0 1012000 -19.593173 -19.593173 -0.20348092 -0.20164685 -0.303571 -0.10522492 -19.593173 0 1012100 -19.593178 -19.593178 0.021521496 -0.027829191 0.070891332 0.021502346 -19.593178 0 1012200 -19.593178 -19.593178 0.01819457 0.03459824 0.044944027 -0.024958558 -19.593178 0 1012300 -19.593178 -19.593178 0.054836143 0.12161013 0.026255719 0.016642575 -19.593178 0 1012400 -19.593178 -19.593178 0.00024302385 -0.0015749361 -0.0012366203 0.0035406279 -19.593178 0 1012493 -19.593178 -19.593178 5.4228185e-06 7.8808119e-05 -0.00011470128 5.2161617e-05 -19.593178 0 Loop time of 10.5608 on 1 procs for 505 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 = -19.5931558758 -19.5931784479 -19.5931784479 Force two-norm initial, final = 0.0226564 9.46973e-07 Force max component initial, final = 0.0221442 4.83566e-07 Final line search alpha, max atom move = 0.5 2.41783e-07 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.332 | 10.332 | 10.332 | 0.0 | 97.84 Neigh | 0.026856 | 0.026856 | 0.026856 | 0.0 | 0.25 Comm | 0.053435 | 0.053435 | 0.053435 | 0.0 | 0.51 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.01 Other | | 0.1471 | | | 1.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134289 ave 134289 max 134289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134289 Ave neighs/atom = 1157.66 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 : 1012493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012493 -19.593319 -19.593319 -0.19558169 0.060869026 -0.018878331 -0.62873576 -19.593319 0 1012500 -19.593323 -19.593323 0.55164989 -0.0053617705 0.54804927 1.1122622 -19.593323 0 1012600 -19.593325 -19.593325 0.051523727 0.22470751 0.1723295 -0.24246582 -19.593325 0 1012700 -19.593325 -19.593325 0.00057052657 -0.00045543461 0.0011427213 0.001024293 -19.593325 0 1012800 -19.593325 -19.593325 5.5086776e-05 -0.00011731258 0.00011415757 0.00016841534 -19.593325 0 1012848 -19.593325 -19.593325 -3.8218311e-08 8.6032857e-08 -1.8268746e-06 1.6261868e-06 -19.593325 0 Loop time of 11.5287 on 1 procs for 355 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 = -19.5933188681 -19.5933254739 -19.5933254739 Force two-norm initial, final = 0.00355732 3.47297e-07 Force max component initial, final = 0.00265068 8.67008e-08 Final line search alpha, max atom move = 0.5 4.33504e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.306 | 11.306 | 11.306 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067831 | 0.067831 | 0.067831 | 0.0 | 0.59 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.00 Modify | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.00 Other | | 0.1546 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134293 ave 134293 max 134293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134293 Ave neighs/atom = 1157.7 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 : 1012848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012848 -19.594777 -19.594777 -1.9402515 0.56348113 -0.062404086 -6.3218315 -19.594777 0 1012900 -19.594805 -19.594805 -0.073255099 -0.44275575 0.24272356 -0.019733109 -19.594805 0 1013000 -19.594806 -19.594806 0.3294603 0.42250363 0.26480582 0.30107146 -19.594806 0 1013100 -19.594807 -19.594807 0.041618047 0.14905915 0.0023798757 -0.026584884 -19.594807 0 1013200 -19.594807 -19.594807 -0.067686349 -0.096079706 -0.13071126 0.023731922 -19.594807 0 1013300 -19.594807 -19.594807 0.014552304 0.0035160341 0.014121889 0.026018989 -19.594807 0 1013400 -19.594807 -19.594807 0.024200563 -0.04508504 0.067759265 0.049927464 -19.594807 0 1013500 -19.594807 -19.594807 0.011004666 0.0087202165 0.012799649 0.011494132 -19.594807 0 1013600 -19.594807 -19.594807 -0.0031533588 -0.0020383846 -0.0010883258 -0.0063333661 -19.594807 0 1013700 -19.594807 -19.594807 -0.00039534159 -0.0011510369 -0.0036172788 0.003582291 -19.594807 0 1013800 -19.594807 -19.594807 0.00084256084 0.00066384768 0.0011238023 0.00074003257 -19.594807 0 1013900 -19.594807 -19.594807 -0.00014513532 2.7127243e-05 8.1645789e-05 -0.000544179 -19.594807 0 1014000 -19.594807 -19.594807 -1.1471176e-06 -1.0435665e-05 4.5545336e-06 2.4397788e-06 -19.594807 0 1014100 -19.594807 -19.594807 -1.8777021e-07 3.1869336e-08 -1.0419094e-06 4.4672941e-07 -19.594807 0 1014143 -19.594807 -19.594807 5.3803355e-07 9.1831494e-07 1.5312905e-07 5.4265664e-07 -19.594807 0 Loop time of 39.7329 on 1 procs for 1295 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5947767036 -19.5948074998 -19.5948074998 Force two-norm initial, final = 0.0272278 4.58213e-09 Force max component initial, final = 0.026652 3.87116e-09 Final line search alpha, max atom move = 1 3.87116e-09 Iterations, force evaluations = 1295 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.938 | 38.938 | 38.938 | 0.0 | 98.00 Neigh | 0.0092678 | 0.0092678 | 0.0092678 | 0.0 | 0.02 Comm | 0.18642 | 0.18642 | 0.18642 | 0.0 | 0.47 Output | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.00 Modify | 0.0019867 | 0.0019867 | 0.0019867 | 0.0 | 0.01 Other | | 0.5966 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134212 ave 134212 max 134212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134212 Ave neighs/atom = 1157 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 : 1014143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014143 -19.597553 -19.597553 -3.6460712 1.0561409 -0.086844622 -11.90751 -19.597553 0 1014200 -19.597645 -19.597645 -1.202286 -1.3698651 -1.6028914 -0.63410144 -19.597645 0 1014300 -19.597648 -19.597648 -0.0018660426 0.017194277 -0.0054117626 -0.017380642 -19.597648 0 1014400 -19.597648 -19.597648 -0.0031621456 -0.044790157 0.034458268 0.0008454521 -19.597648 0 1014500 -19.597648 -19.597648 0.0016821722 0.002619402 -0.064038776 0.066465891 -19.597648 0 1014600 -19.597648 -19.597648 0.0001139629 -0.002247226 0.010330565 -0.0077414504 -19.597648 0 1014700 -19.597648 -19.597648 6.5864575e-05 -6.536722e-05 0.00052361787 -0.00026065692 -19.597648 0 1014800 -19.597648 -19.597648 0.0014792926 0.0012542398 0.0025890813 0.00059455657 -19.597648 0 1014900 -19.597648 -19.597648 3.3867189e-05 -6.2462833e-06 3.9516886e-06 0.00010389616 -19.597648 0 1015000 -19.597648 -19.597648 -1.3107775e-06 4.6107506e-05 5.5356631e-05 -0.00010539647 -19.597648 0 1015100 -19.597648 -19.597648 -1.3540196e-05 -3.3595977e-05 -2.8599891e-05 2.157528e-05 -19.597648 0 1015144 -19.597648 -19.597648 -4.2643048e-07 3.1278096e-06 3.1671328e-06 -7.5742339e-06 -19.597648 0 Loop time of 25.3433 on 1 procs for 1001 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5975534325 -19.5976480892 -19.5976480892 Force two-norm initial, final = 0.0511522 3.72184e-08 Force max component initial, final = 0.0501965 3.19293e-08 Final line search alpha, max atom move = 1 3.19293e-08 Iterations, force evaluations = 1001 2001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.825 | 24.825 | 24.825 | 0.0 | 97.95 Neigh | 0.025496 | 0.025496 | 0.025496 | 0.0 | 0.10 Comm | 0.17657 | 0.17657 | 0.17657 | 0.0 | 0.70 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0014005 | 0.0014005 | 0.0014005 | 0.0 | 0.01 Other | | 0.3146 | | | 1.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134200 ave 134200 max 134200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134200 Ave neighs/atom = 1156.9 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 : 1015144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015144 -19.601695 -19.601695 -5.3782272 1.4073097 -0.1092614 -17.43273 -19.601695 0 1015200 -19.601879 -19.601879 0.28323387 -0.28805095 1.7351792 -0.5974266 -19.601879 0 1015300 -19.60189 -19.60189 -0.2047889 -0.024129372 0.060590927 -0.65082825 -19.60189 0 1015400 -19.601894 -19.601894 -0.035629278 0.085443369 -0.022451662 -0.16987954 -19.601894 0 1015500 -19.601894 -19.601894 0.016641241 0.049432233 0.06044973 -0.059958241 -19.601894 0 1015600 -19.601894 -19.601894 8.3327454e-05 0.0053921627 -0.00033348329 -0.0048086971 -19.601894 0 1015700 -19.601894 -19.601894 0.00025802774 0.0061613154 0.0028053776 -0.0081926098 -19.601894 0 1015800 -19.601894 -19.601894 0.0011930107 0.0010599146 0.0012008846 0.001318233 -19.601894 0 1015900 -19.601894 -19.601894 9.5463473e-05 4.3192569e-06 8.8443776e-05 0.00019362739 -19.601894 0 1016000 -19.601894 -19.601894 4.9195792e-05 4.9699501e-05 -0.00037488342 0.0004727713 -19.601894 0 1016100 -19.601894 -19.601894 5.4614796e-05 0.00017270194 6.4436325e-05 -7.3293872e-05 -19.601894 0 1016110 -19.601894 -19.601894 -0.00011578594 -3.5354454e-05 -5.8121389e-05 -0.00025388197 -19.601894 0 Loop time of 27.9109 on 1 procs for 966 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6016952453 -19.6018942869 -19.6018942869 Force two-norm initial, final = 0.0747931 1.31745e-06 Force max component initial, final = 0.0734772 1.07008e-06 Final line search alpha, max atom move = 1 1.07008e-06 Iterations, force evaluations = 966 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.318 | 27.318 | 27.318 | 0.0 | 97.88 Neigh | 0.094199 | 0.094199 | 0.094199 | 0.0 | 0.34 Comm | 0.1387 | 0.1387 | 0.1387 | 0.0 | 0.50 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.0016682 | 0.0016682 | 0.0016682 | 0.0 | 0.01 Other | | 0.3575 | | | 1.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134274 ave 134274 max 134274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134274 Ave neighs/atom = 1157.53 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 : 1016110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016110 -19.607268 -19.607268 -7.1061925 1.6884897 -0.10911037 -22.897957 -19.607268 0 1016200 -19.607607 -19.607607 0.25537806 -0.81870585 0.24568343 1.3391566 -19.607607 0 1016300 -19.607613 -19.607613 -0.012422732 -0.014709694 -0.0099132018 -0.0126453 -19.607613 0 1016400 -19.607613 -19.607613 0.00029961588 -0.00013517012 0.0082428667 -0.007208849 -19.607613 0 1016465 -19.607613 -19.607613 -2.3720142e-07 -7.258872e-06 1.3748229e-05 -7.2009616e-06 -19.607613 0 Loop time of 10.2983 on 1 procs for 355 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 = -19.6072682263 -19.6076133094 -19.6076133094 Force two-norm initial, final = 0.0981605 1.05955e-06 Force max component initial, final = 0.0964914 2.50699e-07 Final line search alpha, max atom move = 0.5 1.25349e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.013 | 10.013 | 10.013 | 0.0 | 97.23 Neigh | 0.10114 | 0.10114 | 0.10114 | 0.0 | 0.98 Comm | 0.08162 | 0.08162 | 0.08162 | 0.0 | 0.79 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.01 Other | | 0.1015 | | | 0.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134289 ave 134289 max 134289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134289 Ave neighs/atom = 1157.66 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 : 1016465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016465 -19.614354 -19.614354 -8.8042348 1.8919768 -0.10534075 -28.19934 -19.614354 0 1016500 -19.614829 -19.614829 -0.42036237 -0.28243675 0.47456729 -1.4532177 -19.614829 0 1016600 -19.614885 -19.614885 -0.64004495 -1.1988899 -1.5708634 0.84961844 -19.614885 0 1016700 -19.614887 -19.614887 0.11657992 0.20999813 0.034986796 0.10475484 -19.614887 0 1016800 -19.614887 -19.614887 -0.0020053046 -0.0033440648 0.021665348 -0.024337197 -19.614887 0 1016900 -19.614887 -19.614887 -0.0045841393 -0.016453879 -0.0040781282 0.0067795894 -19.614887 0 1017000 -19.614887 -19.614887 0.00016225594 0.0026555395 -0.0015807574 -0.00058801423 -19.614887 0 1017100 -19.614887 -19.614887 -0.00035419356 -0.0014405312 0.0015899727 -0.0012120222 -19.614887 0 1017200 -19.614887 -19.614887 -0.00021646546 0.00018759961 -0.00050648523 -0.00033051077 -19.614887 0 1017300 -19.614887 -19.614887 -3.3274669e-05 -9.7183798e-05 4.4815114e-05 -4.7455322e-05 -19.614887 0 1017400 -19.614887 -19.614887 -1.0573862e-05 2.3986781e-06 -1.0568093e-05 -2.355217e-05 -19.614887 0 1017500 -19.614887 -19.614887 -1.129324e-08 -1.7851034e-08 -3.1278616e-08 1.5249929e-08 -19.614887 0 1017522 -19.614887 -19.614887 2.5764491e-11 9.4814082e-09 -9.7856067e-09 3.8149199e-10 -19.614887 0 Loop time of 29.0397 on 1 procs for 1057 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 = -19.61435371 -19.6148872348 -19.6148872348 Force two-norm initial, final = 0.120819 9.3902e-11 Force max component initial, final = 0.118797 4.12111e-11 Final line search alpha, max atom move = 0.5 2.06055e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.302 | 28.302 | 28.302 | 0.0 | 97.46 Neigh | 0.15123 | 0.15123 | 0.15123 | 0.0 | 0.52 Comm | 0.14024 | 0.14024 | 0.14024 | 0.0 | 0.48 Output | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.00 Modify | 0.0016375 | 0.0016375 | 0.0016375 | 0.0 | 0.01 Other | | 0.4439 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134303 ave 134303 max 134303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134303 Ave neighs/atom = 1157.78 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1017522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017522 -19.623038 -19.623038 -10.587772 1.8278856 -0.069730615 -33.521471 -19.623038 0 1017600 -19.623779 -19.623779 0.049225265 -0.12632795 0.47844301 -0.20443927 -19.623779 0 1017700 -19.623804 -19.623804 0.0032273596 0.015243379 0.067739992 -0.073301292 -19.623804 0 1017800 -19.623804 -19.623804 -0.0049882507 0.029260565 -0.02057901 -0.023646306 -19.623804 0 1017900 -19.623804 -19.623804 -0.040393198 -0.035719746 -0.025185223 -0.060274624 -19.623804 0 1018000 -19.623804 -19.623804 -0.016804842 -0.018768714 -0.0091496341 -0.022496177 -19.623804 0 1018100 -19.623804 -19.623804 -0.0073425461 -0.0078448634 -0.008993366 -0.0051894089 -19.623804 0 1018200 -19.623804 -19.623804 -0.0034264185 -0.0029091785 -0.005178328 -0.002191749 -19.623804 0 1018300 -19.623804 -19.623804 -0.00065961762 -0.0011202725 -0.00086660573 8.0253959e-06 -19.623804 0 1018389 -19.623804 -19.623804 4.9733562e-06 -2.4928049e-05 -3.4284934e-05 7.4133052e-05 -19.623804 0 Loop time of 26.5446 on 1 procs for 867 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6230384651 -19.623804342 -19.623804342 Force two-norm initial, final = 0.143484 6.35602e-07 Force max component initial, final = 0.141167 3.12191e-07 Final line search alpha, max atom move = 1 3.12191e-07 Iterations, force evaluations = 867 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.714 | 25.714 | 25.714 | 0.0 | 96.87 Neigh | 0.20435 | 0.20435 | 0.20435 | 0.0 | 0.77 Comm | 0.18926 | 0.18926 | 0.18926 | 0.0 | 0.71 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 0.00 Other | | 0.4351 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134311 ave 134311 max 134311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134311 Ave neighs/atom = 1157.85 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 : 1018389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018389 -19.633405 -19.633405 -12.308931 1.6043249 0.031874249 -38.562992 -19.633405 0 1018400 -19.63417 -19.63417 -3.1575751 -1.5705198 -6.6251751 -1.2770303 -19.63417 0 1018500 -19.634436 -19.634436 -0.17771513 -0.30409764 -0.082546371 -0.14650137 -19.634436 0 1018600 -19.634441 -19.634441 -0.020740223 -0.079456872 -0.020841996 0.0380782 -19.634441 0 1018700 -19.634443 -19.634443 0.048549056 0.10323272 -0.0026153857 0.045029832 -19.634443 0 1018800 -19.634443 -19.634443 0.0031467052 0.014066578 0.0062724664 -0.010898929 -19.634443 0 1018900 -19.634443 -19.634443 0.00015480351 -0.0001226904 9.4189579e-05 0.00049291134 -19.634443 0 1018973 -19.634443 -19.634443 0.00034479496 0.00012797263 0.00040419247 0.00050221978 -19.634443 0 Loop time of 15.6953 on 1 procs for 584 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6334053473 -19.6344431345 -19.6344431345 Force two-norm initial, final = 0.164945 2.78727e-06 Force max component initial, final = 0.162328 2.11407e-06 Final line search alpha, max atom move = 1 2.11407e-06 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.312 | 15.312 | 15.312 | 0.0 | 97.56 Neigh | 0.096255 | 0.096255 | 0.096255 | 0.0 | 0.61 Comm | 0.077128 | 0.077128 | 0.077128 | 0.0 | 0.49 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.01 Other | | 0.2086 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134396 ave 134396 max 134396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134396 Ave neighs/atom = 1158.59 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018973 -19.645506 -19.645506 -14.029013 1.0262308 0.21779163 -43.331061 -19.645506 0 1019000 -19.646676 -19.646676 -2.5370728 -9.7241796 4.2895059 -2.1765448 -19.646676 0 1019100 -19.646837 -19.646837 0.54318927 0.51314521 1.2013464 -0.084923778 -19.646837 0 1019200 -19.646843 -19.646843 -0.072421313 0.2352541 -0.14794034 -0.3045777 -19.646843 0 1019300 -19.646844 -19.646844 0.068383171 0.34512037 -0.68005351 0.54008264 -19.646844 0 1019400 -19.646845 -19.646845 0.0033457409 0.0086898669 -0.01047487 0.011822226 -19.646845 0 1019500 -19.646845 -19.646845 0.001589716 0.0044817707 0.0013082074 -0.0010208302 -19.646845 0 1019600 -19.646845 -19.646845 -1.2675245e-06 2.5903066e-06 -1.4731374e-05 8.3384934e-06 -19.646845 0 1019700 -19.646845 -19.646845 -2.179119e-06 8.6784891e-06 9.0976612e-06 -2.4313507e-05 -19.646845 0 1019800 -19.646845 -19.646845 -6.5771138e-08 -5.984969e-08 -9.3726575e-08 -4.3737151e-08 -19.646845 0 1019900 -19.646845 -19.646845 -8.2301187e-10 -1.2740106e-09 -7.0291529e-10 -4.9210976e-10 -19.646845 0 1019922 -19.646845 -19.646845 1.4732633e-10 7.0702762e-11 1.4608251e-10 2.2519372e-10 -19.646845 0 Loop time of 29.5208 on 1 procs for 949 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6455063516 -19.6468447036 -19.6468447036 Force two-norm initial, final = 0.185207 1.30871e-12 Force max component initial, final = 0.182309 9.47483e-13 Final line search alpha, max atom move = 1 9.47483e-13 Iterations, force evaluations = 949 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.649 | 28.649 | 28.649 | 0.0 | 97.05 Neigh | 0.17596 | 0.17596 | 0.17596 | 0.0 | 0.60 Comm | 0.19396 | 0.19396 | 0.19396 | 0.0 | 0.66 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.00 Modify | 0.0014184 | 0.0014184 | 0.0014184 | 0.0 | 0.00 Other | | 0.5005 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134454 ave 134454 max 134454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134454 Ave neighs/atom = 1159.09 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 : 1019922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019922 -19.659308 -19.659308 -15.645376 0.08132839 0.52134274 -47.538798 -19.659308 0 1020000 -19.660918 -19.660918 0.57029602 0.24999938 1.1443055 0.31658318 -19.660918 0 1020100 -19.660951 -19.660951 -0.087624848 -0.054473103 -0.1524701 -0.055931343 -19.660951 0 1020200 -19.660952 -19.660952 -0.0023035959 -0.0062396024 -0.00056934732 -0.00010183799 -19.660952 0 1020300 -19.660952 -19.660952 9.2128231e-05 -0.0011306136 0.0061133581 -0.0047063598 -19.660952 0 1020400 -19.660952 -19.660952 0.0002321119 0.00045956742 -0.00052227987 0.00075904815 -19.660952 0 1020500 -19.660952 -19.660952 -0.0010225291 0.00046048545 -0.0011307828 -0.0023972898 -19.660952 0 1020600 -19.660952 -19.660952 4.1433188e-05 -0.0008980773 0.00043780818 0.00058456869 -19.660952 0 1020700 -19.660952 -19.660952 -1.682333e-05 3.1123439e-05 -7.1908261e-05 -9.6851666e-06 -19.660952 0 1020800 -19.660952 -19.660952 -5.3107211e-06 -1.8234972e-05 3.0529542e-05 -2.8226734e-05 -19.660952 0 1020809 -19.660952 -19.660952 3.4188055e-07 -9.9275587e-05 4.6555713e-05 5.3745516e-05 -19.660952 0 Loop time of 28.3035 on 1 procs for 887 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6593078827 -19.660951728 -19.660951728 Force two-norm initial, final = 0.203105 5.26918e-07 Force max component initial, final = 0.199901 4.17164e-07 Final line search alpha, max atom move = 1 4.17164e-07 Iterations, force evaluations = 887 1773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.561 | 27.561 | 27.561 | 0.0 | 97.38 Neigh | 0.20757 | 0.20757 | 0.20757 | 0.0 | 0.73 Comm | 0.14529 | 0.14529 | 0.14529 | 0.0 | 0.51 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.017057 | 0.017057 | 0.017057 | 0.0 | 0.06 Other | | 0.3725 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134584 ave 134584 max 134584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134584 Ave neighs/atom = 1160.21 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020809 -19.674615 -19.674615 -16.905627 -1.2779181 1.0530613 -50.492025 -19.674615 0 1020900 -19.676495 -19.676495 -3.6798276 0.73627569 -9.7795486 -1.9962097 -19.676495 0 1021000 -19.676515 -19.676515 -0.065837679 -0.083869885 -0.018561174 -0.09508198 -19.676515 0 1021100 -19.676515 -19.676515 -0.0039399145 -0.0096865271 -0.017515906 0.015382689 -19.676515 0 1021200 -19.676515 -19.676515 0.0024492775 0.0092318102 0.0048420237 -0.0067260014 -19.676515 0 1021300 -19.676515 -19.676515 -0.0001093239 0.00075751498 0.00018756481 -0.0012730515 -19.676515 0 1021400 -19.676515 -19.676515 -0.0004937816 9.9078862e-06 -0.0003150327 -0.00117622 -19.676515 0 1021500 -19.676515 -19.676515 -0.0001664764 -0.00013047359 -0.00017333242 -0.00019562319 -19.676515 0 1021515 -19.676515 -19.676515 -8.2995716e-10 8.1702164e-08 -5.6390837e-08 -2.7801198e-08 -19.676515 0 Loop time of 21.2711 on 1 procs for 706 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6746152407 -19.6765153629 -19.6765153629 Force two-norm initial, final = 0.2158 3.17667e-08 Force max component initial, final = 0.212192 7.44753e-09 Final line search alpha, max atom move = 0.5 3.72377e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.644 | 20.644 | 20.644 | 0.0 | 97.05 Neigh | 0.1871 | 0.1871 | 0.1871 | 0.0 | 0.88 Comm | 0.13199 | 0.13199 | 0.13199 | 0.0 | 0.62 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.00 Other | | 0.3067 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134737 ave 134737 max 134737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134737 Ave neighs/atom = 1161.53 Neighbor list builds = 70 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021515 -19.690937 -19.690937 -17.62521 -3.1355303 1.945297 -51.685396 -19.690937 0 1021600 -19.692933 -19.692933 0.11105141 0.22258548 0.10980076 0.0007680042 -19.692933 0 1021700 -19.692965 -19.692965 -0.19178772 -0.042046554 -0.14842532 -0.38489129 -19.692965 0 1021800 -19.692966 -19.692966 -0.075941546 -0.16529308 -0.068479348 0.0059477882 -19.692966 0 1021900 -19.692966 -19.692966 -0.10276642 -0.063247487 -0.091625564 -0.1534262 -19.692966 0 1022000 -19.692966 -19.692966 -0.0028597626 -0.0025614879 -0.0022703352 -0.0037474647 -19.692966 0 1022100 -19.692966 -19.692966 -0.00010857586 -0.00032001601 -0.00020615469 0.00020044313 -19.692966 0 1022200 -19.692966 -19.692966 -0.0019775837 -0.0024944481 -0.00060638101 -0.002831922 -19.692966 0 1022272 -19.692966 -19.692966 0.00011136766 2.7079849e-06 9.4969226e-05 0.00023642575 -19.692966 0 Loop time of 19.7939 on 1 procs for 757 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6909372737 -19.6929663219 -19.6929663219 Force two-norm initial, final = 0.221296 1.07752e-06 Force max component initial, final = 0.21707 9.93033e-07 Final line search alpha, max atom move = 1 9.93033e-07 Iterations, force evaluations = 757 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.165 | 19.165 | 19.165 | 0.0 | 96.82 Neigh | 0.23633 | 0.23633 | 0.23633 | 0.0 | 1.19 Comm | 0.099221 | 0.099221 | 0.099221 | 0.0 | 0.50 Output | 0.01254 | 0.01254 | 0.01254 | 0.0 | 0.06 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.01 Other | | 0.2795 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134881 ave 134881 max 134881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134881 Ave neighs/atom = 1162.77 Neighbor list builds = 84 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022272 -19.707345 -19.707345 -17.311579 -5.4855599 3.316587 -49.765763 -19.707345 0 1022300 -19.709035 -19.709035 -5.9106135 -11.240935 -5.2217245 -1.2691807 -19.709035 0 1022400 -19.709259 -19.709259 -0.12194602 -0.10596575 -0.23537632 -0.024496008 -19.709259 0 1022500 -19.709267 -19.709267 -0.097900056 -0.031682448 -0.15792148 -0.10409624 -19.709267 0 1022600 -19.709268 -19.709268 0.034188565 -0.087526338 0.071852108 0.11823993 -19.709268 0 1022700 -19.709269 -19.709269 -0.031459378 -0.034065169 -0.016534048 -0.043778916 -19.709269 0 1022800 -19.709269 -19.709269 -0.011512749 -0.0090385012 -0.0097325258 -0.015767219 -19.709269 0 1022900 -19.709269 -19.709269 -0.012332982 -0.0072608103 -0.012976609 -0.016761526 -19.709269 0 1023000 -19.709269 -19.709269 -0.0082458728 -0.0069906467 0.0030472583 -0.02079423 -19.709269 0 1023100 -19.709269 -19.709269 -0.00081107559 -0.0016385894 -0.0022946378 0.0015000004 -19.709269 0 1023200 -19.709269 -19.709269 -0.00040150122 -0.00066053387 0.00048568623 -0.001029656 -19.709269 0 1023300 -19.709269 -19.709269 -0.0002037154 -0.00016240066 -0.00047059108 2.1845537e-05 -19.709269 0 1023400 -19.709269 -19.709269 -0.00013724393 -0.00011202731 -0.0005369626 0.00023725812 -19.709269 0 1023491 -19.709269 -19.709269 8.9590732e-07 2.2114432e-06 2.5335982e-06 -2.0573195e-06 -19.709269 0 Loop time of 34.8082 on 1 procs for 1219 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7073449157 -19.7092689291 -19.7092689291 Force two-norm initial, final = 0.21426 1.99596e-08 Force max component initial, final = 0.208877 1.06276e-08 Final line search alpha, max atom move = 1 1.06276e-08 Iterations, force evaluations = 1219 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.807 | 33.807 | 33.807 | 0.0 | 97.12 Neigh | 0.21602 | 0.21602 | 0.21602 | 0.0 | 0.62 Comm | 0.15939 | 0.15939 | 0.15939 | 0.0 | 0.46 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.0017643 | 0.0017643 | 0.0017643 | 0.0 | 0.01 Other | | 0.6236 | | | 1.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134968 ave 134968 max 134968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134968 Ave neighs/atom = 1163.52 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 : 1023491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023491 -19.722361 -19.722361 -15.631329 -8.2138001 5.2821202 -43.962308 -19.722361 0 1023500 -19.723375 -19.723375 -1.587773 -0.71165368 -1.0047453 -3.04692 -19.723375 0 1023600 -19.723873 -19.723873 2.407332 1.4986547 1.6054272 4.117914 -19.723873 0 1023700 -19.723881 -19.723881 -0.072538454 -0.35506393 0.28458032 -0.14713175 -19.723881 0 1023800 -19.723883 -19.723883 -0.054451428 0.31867472 0.10895182 -0.59098082 -19.723883 0 1023900 -19.723888 -19.723888 -0.00090838242 0.0052826096 5.7396121e-05 -0.008065153 -19.723888 0 1024000 -19.723888 -19.723888 0.0041743221 -0.012114577 0.019624676 0.0050128663 -19.723888 0 1024100 -19.723888 -19.723888 -0.0039913959 -0.025517659 0.0077948132 0.0057486577 -19.723888 0 1024200 -19.723888 -19.723888 0.00012336581 -0.0023580917 0.0022079178 0.00052027128 -19.723888 0 1024300 -19.723888 -19.723888 -0.0016505067 0.0014968568 -0.0029349147 -0.0035134622 -19.723888 0 1024400 -19.723888 -19.723888 -0.00043632929 -0.0024143308 0.0013708873 -0.00026554436 -19.723888 0 1024500 -19.723888 -19.723888 -1.4237823e-05 0.00054406143 -0.00071791744 0.00013114254 -19.723888 0 1024548 -19.723888 -19.723888 -4.8745036e-07 -1.7771853e-06 -4.2939679e-07 7.44231e-07 -19.723888 0 Loop time of 33.1856 on 1 procs for 1057 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 = -19.7223607605 -19.7238880781 -19.7238880781 Force two-norm initial, final = 0.192213 4.33086e-07 Force max component initial, final = 0.18441 9.85105e-08 Final line search alpha, max atom move = 0.5 4.92553e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.35 | 32.35 | 32.35 | 0.0 | 97.48 Neigh | 0.19916 | 0.19916 | 0.19916 | 0.0 | 0.60 Comm | 0.13531 | 0.13531 | 0.13531 | 0.0 | 0.41 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0016639 | 0.0016639 | 0.0016639 | 0.0 | 0.01 Other | | 0.4993 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135015 ave 135015 max 135015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135015 Ave neighs/atom = 1163.92 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024548 -19.734128 -19.734128 -12.07133 -10.620374 7.8106516 -33.404268 -19.734128 0 1024600 -19.735001 -19.735001 -0.17241923 2.3683226 -2.1210213 -0.76455903 -19.735001 0 1024700 -19.735041 -19.735041 0.20625648 0.69939804 -0.18600994 0.10538133 -19.735041 0 1024800 -19.735043 -19.735043 0.057292055 -0.10793316 0.24768663 0.032122689 -19.735043 0 1024900 -19.735044 -19.735044 0.072877887 0.037265741 0.15614516 0.025222759 -19.735044 0 1025000 -19.735045 -19.735045 -0.0014444015 -0.0013226291 0.00052300854 -0.0035335841 -19.735045 0 1025100 -19.735045 -19.735045 -0.00059322802 0.0024921905 -0.0041476985 -0.00012417605 -19.735045 0 1025200 -19.735045 -19.735045 -0.00313819 -0.002621363 -0.0021218145 -0.0046713925 -19.735045 0 1025261 -19.735045 -19.735045 -0.00010820446 -0.00010773029 -0.00010784371 -0.00010903938 -19.735045 0 Loop time of 21.5054 on 1 procs for 713 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 = -19.7341277261 -19.7350453316 -19.7350453316 Force two-norm initial, final = 0.153125 1.00881e-06 Force max component initial, final = 0.140052 4.57211e-07 Final line search alpha, max atom move = 0.5 2.28606e-07 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.937 | 20.937 | 20.937 | 0.0 | 97.36 Neigh | 0.12325 | 0.12325 | 0.12325 | 0.0 | 0.57 Comm | 0.13703 | 0.13703 | 0.13703 | 0.0 | 0.64 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.01 Other | | 0.3065 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135106 ave 135106 max 135106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135106 Ave neighs/atom = 1164.71 Neighbor list builds = 37 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025261 -19.741031 -19.741031 -7.0334793 -12.42306 10.443513 -19.120891 -19.741031 0 1025300 -19.741338 -19.741338 1.2832153 2.3521663 1.8532736 -0.35579391 -19.741338 0 1025400 -19.741381 -19.741381 -0.079472398 -0.049912494 -0.050214712 -0.13828999 -19.741381 0 1025500 -19.741384 -19.741384 0.05300476 0.045572309 0.054385872 0.059056099 -19.741384 0 1025600 -19.741385 -19.741385 -0.0012516801 3.0526349e-05 -0.00038432703 -0.0034012395 -19.741385 0 1025700 -19.741385 -19.741385 0.0054060132 0.007699382 0.0017892896 0.006729368 -19.741385 0 1025800 -19.741385 -19.741385 -0.00033821643 -0.00036160041 -0.00038631838 -0.0002667305 -19.741385 0 1025834 -19.741385 -19.741385 4.2805839e-05 2.9283472e-05 4.4143345e-05 5.4990699e-05 -19.741385 0 Loop time of 16.3106 on 1 procs for 573 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7410305255 -19.7413846256 -19.7413846256 Force two-norm initial, final = 0.106545 3.98862e-07 Force max component initial, final = 0.0801375 2.30487e-07 Final line search alpha, max atom move = 1 2.30487e-07 Iterations, force evaluations = 573 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.798 | 15.798 | 15.798 | 0.0 | 96.86 Neigh | 0.20653 | 0.20653 | 0.20653 | 0.0 | 1.27 Comm | 0.081402 | 0.081402 | 0.081402 | 0.0 | 0.50 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.01 Other | | 0.2236 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135223 ave 135223 max 135223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135223 Ave neighs/atom = 1165.72 Neighbor list builds = 69 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025834 -19.742558 -19.742558 -1.3609729 -13.010819 12.640234 -3.712334 -19.742558 0 1025900 -19.742634 -19.742634 -0.43677812 -0.64915216 -0.37179073 -0.28939149 -19.742634 0 1026000 -19.742636 -19.742636 0.06936891 0.12657327 0.095446868 -0.01391341 -19.742636 0 1026100 -19.742637 -19.742637 -0.034259474 -0.11976875 -0.098326211 0.11531654 -19.742637 0 1026200 -19.742637 -19.742637 -0.0062840535 -0.078856289 0.0042035366 0.055800592 -19.742637 0 1026300 -19.742638 -19.742638 -0.0094140784 -0.07050989 0.041071022 0.0011966325 -19.742638 0 1026400 -19.742638 -19.742638 0.0028041711 -0.059923443 0.013629901 0.054706055 -19.742638 0 1026500 -19.742638 -19.742638 0.022457169 0.0057904992 0.015992832 0.045588174 -19.742638 0 1026600 -19.742638 -19.742638 -0.00031185029 0.0005823726 0.00027217311 -0.0017900966 -19.742638 0 1026700 -19.742638 -19.742638 -1.1467104e-05 3.9687978e-06 1.3099968e-05 -5.1470079e-05 -19.742638 0 1026800 -19.742638 -19.742638 -3.0132757e-06 -8.004844e-07 -6.9782618e-07 -7.5415164e-06 -19.742638 0 1026900 -19.742638 -19.742638 -5.7126037e-08 9.9308188e-08 -1.1960745e-07 -1.5107885e-07 -19.742638 0 1027000 -19.742638 -19.742638 1.9740893e-08 1.1399199e-08 2.3333143e-08 2.4490337e-08 -19.742638 0 1027061 -19.742638 -19.742638 -4.8633521e-09 -5.7354393e-09 -2.4028431e-09 -6.4517738e-09 -19.742638 0 Loop time of 36.0148 on 1 procs for 1227 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7425580674 -19.7426377323 -19.7426377323 Force two-norm initial, final = 0.0779774 4.29648e-11 Force max component initial, final = 0.0545187 2.7035e-11 Final line search alpha, max atom move = 1 2.7035e-11 Iterations, force evaluations = 1227 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.295 | 35.295 | 35.295 | 0.0 | 98.00 Neigh | 0.034508 | 0.034508 | 0.034508 | 0.0 | 0.10 Comm | 0.155 | 0.155 | 0.155 | 0.0 | 0.43 Output | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.00 Modify | 0.0018091 | 0.0018091 | 0.0018091 | 0.0 | 0.01 Other | | 0.528 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135280 ave 135280 max 135280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135280 Ave neighs/atom = 1166.21 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 : 1027061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027061 -19.739637 -19.739637 3.5398993 -12.406161 13.690653 9.3352052 -19.739637 0 1027100 -19.739729 -19.739729 0.28123502 0.41057163 0.35396885 0.07916458 -19.739729 0 1027200 -19.739736 -19.739736 0.08005472 -0.0078009241 0.047626853 0.20033823 -19.739736 0 1027300 -19.739737 -19.739737 0.19040986 0.045955194 0.25273979 0.27253459 -19.739737 0 1027400 -19.739737 -19.739737 0.075311492 0.10744448 0.09784074 0.020649254 -19.739737 0 1027500 -19.739738 -19.739738 -0.010617229 -0.0067570415 -0.029826953 0.0047323066 -19.739738 0 1027600 -19.739738 -19.739738 -0.028174296 -0.0087459738 -0.069632422 -0.0061444915 -19.739738 0 1027700 -19.739738 -19.739738 -0.0030724713 -0.0028464308 -0.0038087881 -0.002562195 -19.739738 0 1027800 -19.739738 -19.739738 -0.015333749 -0.018441022 -0.020587461 -0.0069727638 -19.739738 0 1027900 -19.739738 -19.739738 0.0034477277 0.0015873374 0.0019569094 0.0067989364 -19.739738 0 1028000 -19.739738 -19.739738 3.4357506e-05 7.1237999e-05 8.1191338e-05 -4.9356818e-05 -19.739738 0 1028030 -19.739738 -19.739738 -0.00016524707 -5.8734352e-05 -7.4816226e-05 -0.00036219062 -19.739738 0 Loop time of 27.3697 on 1 procs for 969 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7396365147 -19.7397383447 -19.7397383447 Force two-norm initial, final = 0.0872428 1.58003e-06 Force max component initial, final = 0.0573651 1.51757e-06 Final line search alpha, max atom move = 1 1.51757e-06 Iterations, force evaluations = 969 1937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.783 | 26.783 | 26.783 | 0.0 | 97.86 Neigh | 0.078341 | 0.078341 | 0.078341 | 0.0 | 0.29 Comm | 0.14202 | 0.14202 | 0.14202 | 0.0 | 0.52 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.0014114 | 0.0014114 | 0.0014114 | 0.0 | 0.01 Other | | 0.3648 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135125 ave 135125 max 135125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135125 Ave neighs/atom = 1164.87 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 : 1028030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028030 -19.734039 -19.734039 6.7649201 -10.987412 13.439806 17.842367 -19.734039 0 1028100 -19.734269 -19.734269 0.27234304 0.27404059 0.39153507 0.15145347 -19.734269 0 1028200 -19.734272 -19.734272 0.023952611 0.051190289 0.0012775278 0.019390015 -19.734272 0 1028300 -19.734273 -19.734273 0.069379807 0.099231603 -0.046225085 0.1551329 -19.734273 0 1028400 -19.734273 -19.734273 0.0034850866 0.0044382225 0.002670234 0.0033468033 -19.734273 0 1028500 -19.734273 -19.734273 -7.4529264e-05 -0.00072257331 -0.0022273269 0.0027263124 -19.734273 0 1028600 -19.734273 -19.734273 -0.00047713892 -0.00031046004 -0.0002263765 -0.00089458021 -19.734273 0 1028700 -19.734273 -19.734273 0.00036518441 0.00064740114 0.00050676471 -5.8612614e-05 -19.734273 0 1028800 -19.734273 -19.734273 4.1270639e-05 5.1202209e-05 5.535517e-05 1.7254537e-05 -19.734273 0 1028900 -19.734273 -19.734273 -1.7050264e-05 -4.0905388e-05 -2.6685298e-05 1.6439894e-05 -19.734273 0 1029000 -19.734273 -19.734273 -1.830499e-06 4.7425306e-06 2.6608241e-07 -1.050011e-05 -19.734273 0 1029087 -19.734273 -19.734273 1.1318679e-09 3.2820211e-09 -2.0014525e-09 2.1150351e-09 -19.734273 0 Loop time of 30.9433 on 1 procs for 1057 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7340389269 -19.7342727511 -19.7342727511 Force two-norm initial, final = 0.105393 2.0328e-09 Force max component initial, final = 0.074768 4.8086e-10 Final line search alpha, max atom move = 0.5 2.4043e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.223 | 30.223 | 30.223 | 0.0 | 97.67 Neigh | 0.054648 | 0.054648 | 0.054648 | 0.0 | 0.18 Comm | 0.12298 | 0.12298 | 0.12298 | 0.0 | 0.40 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.0015793 | 0.0015793 | 0.0015793 | 0.0 | 0.01 Other | | 0.5402 | | | 1.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134976 ave 134976 max 134976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134976 Ave neighs/atom = 1163.59 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 : 1029087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029087 -19.727492 -19.727492 8.0606554 -9.1704101 12.104406 21.24797 -19.727492 0 1029100 -19.727741 -19.727741 1.9590949 -1.6740682 4.1777568 3.373596 -19.727741 0 1029200 -19.727803 -19.727803 0.0095384595 -0.077383313 0.038776539 0.067222153 -19.727803 0 1029300 -19.727803 -19.727803 -0.019514184 0.0056374147 -0.016787856 -0.047392109 -19.727803 0 1029400 -19.727803 -19.727803 -0.0016729271 -0.0070589579 -0.0033753222 0.0054154988 -19.727803 0 1029500 -19.727803 -19.727803 -0.00027593052 -0.00033662503 -0.0011286982 0.00063753169 -19.727803 0 1029550 -19.727803 -19.727803 0.00021294144 0.00019899672 0.00024572811 0.00019409949 -19.727803 0 Loop time of 16.9944 on 1 procs for 463 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7274916541 -19.727802752 -19.727802752 Force two-norm initial, final = 0.110867 1.62514e-06 Force max component initial, final = 0.0890547 1.02998e-06 Final line search alpha, max atom move = 1 1.02998e-06 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.576 | 16.576 | 16.576 | 0.0 | 97.54 Neigh | 0.076973 | 0.076973 | 0.076973 | 0.0 | 0.45 Comm | 0.10052 | 0.10052 | 0.10052 | 0.0 | 0.59 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.00 Other | | 0.2404 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134980 ave 134980 max 134980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134980 Ave neighs/atom = 1163.62 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029550 -19.721217 -19.721217 7.8994884 -7.2212991 10.125413 20.794351 -19.721217 0 1029600 -19.721497 -19.721497 0.1266931 2.0463272 -2.9632986 1.2970507 -19.721497 0 1029700 -19.721507 -19.721507 0.17875333 -0.11180966 0.47727665 0.170793 -19.721507 0 1029800 -19.721509 -19.721509 0.19057524 0.31678248 0.28116212 -0.02621887 -19.721509 0 1029900 -19.72151 -19.72151 -0.14132527 -0.22436938 -0.13491449 -0.064691952 -19.72151 0 1030000 -19.72151 -19.72151 0.007121622 0.049702804 0.023339869 -0.051677807 -19.72151 0 1030100 -19.72151 -19.72151 -0.011543742 -0.039962932 -0.051596072 0.056927777 -19.72151 0 1030200 -19.72151 -19.72151 0.016396087 -0.015069697 0.0033364559 0.060921503 -19.72151 0 1030300 -19.72151 -19.72151 -0.0004683109 0.0024494197 -0.0060983237 0.0022439712 -19.72151 0 1030400 -19.72151 -19.72151 -1.6977276e-05 0.00021365065 0.00015758077 -0.00042216325 -19.72151 0 1030500 -19.72151 -19.72151 -7.6983372e-06 2.6526523e-05 4.6743356e-06 -5.429587e-05 -19.72151 0 1030600 -19.72151 -19.72151 -1.5212498e-06 1.6912608e-06 1.2184598e-06 -7.4734699e-06 -19.72151 0 1030607 -19.72151 -19.72151 -1.2945324e-08 -1.266095e-08 1.8309671e-09 -2.800599e-08 -19.72151 0 Loop time of 32.1247 on 1 procs for 1057 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7212166361 -19.7215103414 -19.7215103414 Force two-norm initial, final = 0.103012 1.65467e-08 Force max component initial, final = 0.087172 4.26968e-09 Final line search alpha, max atom move = 0.5 2.13484e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.395 | 31.395 | 31.395 | 0.0 | 97.73 Neigh | 0.056544 | 0.056544 | 0.056544 | 0.0 | 0.18 Comm | 0.23623 | 0.23623 | 0.23623 | 0.0 | 0.74 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.00 Modify | 0.002619 | 0.002619 | 0.002619 | 0.0 | 0.01 Other | | 0.4343 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134972 ave 134972 max 134972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134972 Ave neighs/atom = 1163.55 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 : 1030607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030607 -19.715942 -19.715942 6.7674633 -5.3556455 7.8641305 17.793905 -19.715942 0 1030700 -19.716156 -19.716156 0.15123373 0.15920518 -0.44899186 0.74348787 -19.716156 0 1030800 -19.716157 -19.716157 0.065070178 0.058063678 0.086475907 0.05067095 -19.716157 0 1030900 -19.716157 -19.716157 -0.08468242 -0.11520279 -0.094364686 -0.044479781 -19.716157 0 1031000 -19.716157 -19.716157 0.053665328 0.029064591 0.1210142 0.010917195 -19.716157 0 1031100 -19.716157 -19.716157 -0.00027361977 0.0022086007 -0.00017801455 -0.0028514455 -19.716157 0 1031200 -19.716157 -19.716157 -0.00025529215 -0.00058470734 -0.00031753222 0.00013636312 -19.716157 0 1031202 -19.716157 -19.716157 0.00092523272 0.0010521183 0.0013953833 0.00032819656 -19.716157 0 Loop time of 17.4256 on 1 procs for 595 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7159416342 -19.7161572166 -19.7161572166 Force two-norm initial, final = 0.085865 7.4634e-06 Force max component initial, final = 0.0746096 5.85161e-06 Final line search alpha, max atom move = 1 5.85161e-06 Iterations, force evaluations = 595 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.015 | 17.015 | 17.015 | 0.0 | 97.65 Neigh | 0.055833 | 0.055833 | 0.055833 | 0.0 | 0.32 Comm | 0.093141 | 0.093141 | 0.093141 | 0.0 | 0.53 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.01 Other | | 0.26 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134991 ave 134991 max 134991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134991 Ave neighs/atom = 1163.72 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 : 1031202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031202 -19.71206 -19.71206 4.9712682 -3.7134463 5.4690294 13.158222 -19.71206 0 1031300 -19.71218 -19.71218 0.071281446 0.33719556 -0.54376547 0.42041425 -19.71218 0 1031400 -19.712181 -19.712181 0.04016168 0.036342519 0.10978296 -0.025640437 -19.712181 0 1031500 -19.712181 -19.712181 0.098634225 -0.012652974 0.026181428 0.28237422 -19.712181 0 1031600 -19.712182 -19.712182 0.007219806 0.032774931 -0.01432391 0.0032083967 -19.712182 0 1031700 -19.712182 -19.712182 0.0027237201 0.0099915926 -0.0017517994 -6.8632802e-05 -19.712182 0 1031800 -19.712182 -19.712182 0.0026972084 0.0072870019 -2.0783476e-05 0.00082540683 -19.712182 0 1031900 -19.712182 -19.712182 0.00098412212 0.0027791249 -0.00074511278 0.00091835422 -19.712182 0 1032000 -19.712182 -19.712182 0.00049691272 0.00049617731 0.0010534211 -5.8860281e-05 -19.712182 0 1032100 -19.712182 -19.712182 0.0014714222 0.00118279 0.0020074771 0.0012239994 -19.712182 0 1032200 -19.712182 -19.712182 0.00011855178 1.9554187e-05 0.00012875355 0.0002073476 -19.712182 0 1032259 -19.712182 -19.712182 -8.9678615e-08 -4.3614407e-07 -1.0020256e-07 2.6731078e-07 -19.712182 0 Loop time of 33.8136 on 1 procs for 1057 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7120595245 -19.712181783 -19.712181783 Force two-norm initial, final = 0.0627232 7.67897e-08 Force max component initial, final = 0.0551824 1.52377e-08 Final line search alpha, max atom move = 0.5 7.61885e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.096 | 33.096 | 33.096 | 0.0 | 97.88 Neigh | 0.099906 | 0.099906 | 0.099906 | 0.0 | 0.30 Comm | 0.17418 | 0.17418 | 0.17418 | 0.0 | 0.52 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.00 Modify | 0.001667 | 0.001667 | 0.001667 | 0.0 | 0.00 Other | | 0.4411 | | | 1.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134894 ave 134894 max 134894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134894 Ave neighs/atom = 1162.88 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 : 1032259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032259 -19.709769 -19.709769 3.0007343 -2.0468845 3.151588 7.8974992 -19.709769 0 1032300 -19.709815 -19.709815 0.49476582 0.94118736 1.096738 -0.55362792 -19.709815 0 1032400 -19.709816 -19.709816 0.053468418 0.0062302334 0.15846676 -0.0042917433 -19.709816 0 1032500 -19.709816 -19.709816 0.18133383 0.11412368 0.03165848 0.39821933 -19.709816 0 1032600 -19.709817 -19.709817 0.040290524 0.090098165 0.025636969 0.005136437 -19.709817 0 1032700 -19.709817 -19.709817 -0.056456044 -0.022076998 -0.081070622 -0.06622051 -19.709817 0 1032800 -19.709817 -19.709817 0.006871962 0.0053042798 0.02668447 -0.011372864 -19.709817 0 1032900 -19.709817 -19.709817 0.012935558 0.012953897 0.011509051 0.014343725 -19.709817 0 1032975 -19.709817 -19.709817 -0.00013092081 -0.00032011485 0.00016784407 -0.00024049164 -19.709817 0 Loop time of 19.8366 on 1 procs for 716 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.709769155 -19.7098173492 -19.7098173492 Force two-norm initial, final = 0.0373152 3.63595e-06 Force max component initial, final = 0.0331248 1.34282e-06 Final line search alpha, max atom move = 1 1.34282e-06 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.36 | 19.36 | 19.36 | 0.0 | 97.60 Neigh | 0.026504 | 0.026504 | 0.026504 | 0.0 | 0.13 Comm | 0.11221 | 0.11221 | 0.11221 | 0.0 | 0.57 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.01 Other | | 0.3362 | | | 1.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134798 ave 134798 max 134798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134798 Ave neighs/atom = 1162.05 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 : 1032975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032975 -19.709162 -19.709162 0.82104326 -0.52950306 0.85927934 2.1333535 -19.709162 0 1033000 -19.709171 -19.709171 -0.12750226 0.021757915 -0.45715699 0.052892308 -19.709171 0 1033100 -19.709171 -19.709171 0.025370609 -0.03247326 0.098312829 0.010272258 -19.709171 0 1033200 -19.709172 -19.709172 -0.025192343 -0.04315611 0.0053764692 -0.037797389 -19.709172 0 1033300 -19.709172 -19.709172 0.014421805 -0.0073433834 0.034666158 0.01594264 -19.709172 0 1033400 -19.709172 -19.709172 0.0086382136 0.023842381 0.010601818 -0.0085295578 -19.709172 0 1033500 -19.709172 -19.709172 6.8194918e-05 -0.00022756714 -0.0003600986 0.00079225049 -19.709172 0 1033600 -19.709172 -19.709172 -0.0001503913 0.00024910671 0.00024651055 -0.00094679115 -19.709172 0 1033700 -19.709172 -19.709172 1.3740982e-06 1.97749e-06 2.4598271e-07 1.898822e-06 -19.709172 0 1033701 -19.709172 -19.709172 1.3740982e-06 1.97749e-06 2.4598271e-07 1.898822e-06 -19.709172 0 Loop time of 20.9053 on 1 procs for 726 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 = -19.7091616046 -19.709171851 -19.709171851 Force two-norm initial, final = 0.0103846 5.49165e-08 Force max component initial, final = 0.00894878 1.1246e-08 Final line search alpha, max atom move = 0.5 5.623e-09 Iterations, force evaluations = 726 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.491 | 20.491 | 20.491 | 0.0 | 98.02 Neigh | 0.010632 | 0.010632 | 0.010632 | 0.0 | 0.05 Comm | 0.12331 | 0.12331 | 0.12331 | 0.0 | 0.59 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.01 Other | | 0.2792 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134758 ave 134758 max 134758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134758 Ave neighs/atom = 1161.71 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 : 1033701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033701 -19.710255 -19.710255 -1.2821222 0.96566772 -1.3299777 -3.4820566 -19.710255 0 1033800 -19.71027 -19.71027 0.043017874 0.083389926 0.019582419 0.026081278 -19.71027 0 1033900 -19.71027 -19.71027 -0.0013137518 0.0062893286 -0.015582397 0.0053518133 -19.71027 0 1034000 -19.71027 -19.71027 -0.0012267063 0.0015269856 0.011400705 -0.01660781 -19.71027 0 1034100 -19.71027 -19.71027 0.0052666335 0.021346484 0.024900597 -0.03044718 -19.71027 0 1034200 -19.71027 -19.71027 0.0042853632 -0.0014553183 -0.0018503844 0.016161792 -19.71027 0 1034300 -19.71027 -19.71027 -0.0016696421 -0.0010947358 -0.0011402605 -0.0027739299 -19.71027 0 1034400 -19.71027 -19.71027 0.0006897367 0.00079034663 0.00085099583 0.00042786765 -19.71027 0 1034500 -19.71027 -19.71027 0.00013323042 7.8969567e-06 -3.737721e-05 0.00042917151 -19.71027 0 1034600 -19.71027 -19.71027 7.2225116e-06 -7.3724601e-06 9.7817358e-06 1.9258259e-05 -19.71027 0 1034700 -19.71027 -19.71027 1.5460132e-07 5.7126978e-08 5.1812179e-07 -1.1144482e-07 -19.71027 0 1034800 -19.71027 -19.71027 -5.1899782e-09 -1.3343672e-08 -6.2686068e-10 -1.5994016e-09 -19.71027 0 1034857 -19.71027 -19.71027 6.1202117e-09 5.0478823e-09 1.5760933e-08 -2.4481807e-09 -19.71027 0 Loop time of 36.4827 on 1 procs for 1156 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7102545711 -19.7102701243 -19.7102701243 Force two-norm initial, final = 0.0165918 7.08826e-11 Force max component initial, final = 0.0146065 6.61118e-11 Final line search alpha, max atom move = 1 6.61118e-11 Iterations, force evaluations = 1156 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.694 | 35.694 | 35.694 | 0.0 | 97.84 Neigh | 0.048537 | 0.048537 | 0.048537 | 0.0 | 0.13 Comm | 0.16797 | 0.16797 | 0.16797 | 0.0 | 0.46 Output | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.00 Modify | 0.0017881 | 0.0017881 | 0.0017881 | 0.0 | 0.00 Other | | 0.5695 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134885 ave 134885 max 134885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134885 Ave neighs/atom = 1162.8 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 : 1034857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034857 -19.713006 -19.713006 -3.3128848 2.4484728 -3.5124834 -8.8746439 -19.713006 0 1034900 -19.713065 -19.713065 -0.14707891 -0.71975871 -0.2994616 0.57798357 -19.713065 0 1035000 -19.713068 -19.713068 0.0049067456 -0.12010546 0.037110807 0.097714891 -19.713068 0 1035100 -19.713068 -19.713068 0.021417065 0.065736677 -0.10769254 0.10620706 -19.713068 0 1035200 -19.713068 -19.713068 0.018115256 -0.008431814 0.032284382 0.0304932 -19.713068 0 1035300 -19.713068 -19.713068 0.006837705 0.001731057 0.011281181 0.0075008773 -19.713068 0 1035400 -19.713068 -19.713068 -0.0083413126 -0.012722909 -0.0032270746 -0.0090739543 -19.713068 0 1035500 -19.713068 -19.713068 0.0011671238 -0.00034378558 0.0035100079 0.0003351491 -19.713068 0 1035600 -19.713068 -19.713068 0.00010687273 -0.00025573348 0.00047204471 0.00010430698 -19.713068 0 1035691 -19.713068 -19.713068 -4.211321e-05 0.00012493093 -0.00012527052 -0.00012600004 -19.713068 0 Loop time of 26.0584 on 1 procs for 834 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7130064421 -19.7130684995 -19.7130684995 Force two-norm initial, final = 0.0420127 1.14304e-06 Force max component initial, final = 0.0372259 5.28534e-07 Final line search alpha, max atom move = 1 5.28534e-07 Iterations, force evaluations = 834 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.503 | 25.503 | 25.503 | 0.0 | 97.87 Neigh | 0.050736 | 0.050736 | 0.050736 | 0.0 | 0.19 Comm | 0.12556 | 0.12556 | 0.12556 | 0.0 | 0.48 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.00 Other | | 0.3775 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134906 ave 134906 max 134906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134906 Ave neighs/atom = 1162.98 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 : 1035691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035691 -19.717294 -19.717294 -5.157811 3.8550308 -5.6561817 -13.672282 -19.717294 0 1035700 -19.717387 -19.717387 -0.43047755 -0.40380378 -0.36781419 -0.51981468 -19.717387 0 1035800 -19.717433 -19.717433 0.051296341 0.099964693 0.04811634 0.0058079891 -19.717433 0 1035900 -19.717433 -19.717433 -0.018345448 -0.012769236 -0.03698496 -0.0052821478 -19.717433 0 1036000 -19.717433 -19.717433 0.01344945 0.0049314373 0.034650038 0.00076687381 -19.717433 0 1036100 -19.717433 -19.717433 0.0034283589 0.0033867773 0.0080599722 -0.0011616727 -19.717433 0 1036200 -19.717433 -19.717433 -0.00058188329 -0.0017541678 -0.0068326103 0.0068411282 -19.717433 0 1036300 -19.717433 -19.717433 -0.0025909587 -0.0023964238 0.0025124257 -0.0078888781 -19.717433 0 1036360 -19.717433 -19.717433 -0.0014537116 -0.0014949311 -0.0014379748 -0.0014282288 -19.717433 0 Loop time of 19.0463 on 1 procs for 669 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7172937126 -19.7174334072 -19.7174334072 Force two-norm initial, final = 0.0651056 1.07561e-05 Force max component initial, final = 0.0573447 6.26875e-06 Final line search alpha, max atom move = 1 6.26875e-06 Iterations, force evaluations = 669 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.575 | 18.575 | 18.575 | 0.0 | 97.52 Neigh | 0.067206 | 0.067206 | 0.067206 | 0.0 | 0.35 Comm | 0.12753 | 0.12753 | 0.12753 | 0.0 | 0.67 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.00097489 | 0.00097489 | 0.00097489 | 0.0 | 0.01 Other | | 0.2755 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134950 ave 134950 max 134950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134950 Ave neighs/atom = 1163.36 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 : 1036360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036360 -19.722864 -19.722864 -6.5902443 5.3799463 -7.7140156 -17.436664 -19.722864 0 1036400 -19.723076 -19.723076 -0.9108017 -1.1211775 -0.4502319 -1.1609957 -19.723076 0 1036500 -19.723089 -19.723089 -0.34470194 -0.45662422 -0.28525351 -0.2922281 -19.723089 0 1036600 -19.72309 -19.72309 -0.075915859 0.049330968 -0.078535238 -0.19854331 -19.72309 0 1036700 -19.72309 -19.72309 0.083237082 0.10950555 0.0026428988 0.13756279 -19.72309 0 1036800 -19.72309 -19.72309 0.0061528433 -0.0031340394 0.015793616 0.005798953 -19.72309 0 1036900 -19.72309 -19.72309 -0.0035930385 -0.033457221 0.027267503 -0.0045893975 -19.72309 0 1037000 -19.72309 -19.72309 -0.00015629886 -0.00036490194 0.0015182795 -0.0016222742 -19.72309 0 1037100 -19.72309 -19.72309 -0.00063652274 -0.0014595608 -0.0012335305 0.00078352305 -19.72309 0 1037200 -19.72309 -19.72309 0.00049117323 -0.00015248673 -4.0639663e-05 0.0016666461 -19.72309 0 1037300 -19.72309 -19.72309 0.0020797848 0.0026833351 0.0026114043 0.00094461484 -19.72309 0 1037400 -19.72309 -19.72309 -3.6465173e-05 0.00010670132 7.3742416e-05 -0.00028983926 -19.72309 0 1037500 -19.72309 -19.72309 -9.1858667e-05 -1.9566894e-05 2.9926177e-05 -0.00028593528 -19.72309 0 1037600 -19.72309 -19.72309 1.0877792e-05 1.6108447e-05 1.9754978e-05 -3.230051e-06 -19.72309 0 1037614 -19.72309 -19.72309 2.2192389e-06 -1.0790637e-06 -2.28421e-06 1.002099e-05 -19.72309 0 Loop time of 37.4067 on 1 procs for 1254 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7228635821 -19.7230902833 -19.7230902833 Force two-norm initial, final = 0.0842924 5.42337e-08 Force max component initial, final = 0.0731222 4.20255e-08 Final line search alpha, max atom move = 1 4.20255e-08 Iterations, force evaluations = 1254 2505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.648 | 36.648 | 36.648 | 0.0 | 97.97 Neigh | 0.057983 | 0.057983 | 0.057983 | 0.0 | 0.16 Comm | 0.15156 | 0.15156 | 0.15156 | 0.0 | 0.41 Output | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.00 Modify | 0.0019186 | 0.0019186 | 0.0019186 | 0.0 | 0.01 Other | | 0.5463 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14007 ave 14007 max 14007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134957 ave 134957 max 134957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134957 Ave neighs/atom = 1163.42 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 : 1037614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037614 -19.72924 -19.72924 -7.3901008 7.0557328 -9.6556379 -19.570397 -19.72924 0 1037700 -19.729527 -19.729527 -0.085112563 -0.07582837 -0.080285356 -0.099223962 -19.729527 0 1037800 -19.729529 -19.729529 -0.011320444 -0.01270954 -0.041570741 0.020318949 -19.729529 0 1037900 -19.729529 -19.729529 0.016208213 -0.0018504738 0.02287155 0.027603562 -19.729529 0 1038000 -19.729529 -19.729529 -0.0071578715 -0.015130358 -0.0064372427 9.3985908e-05 -19.729529 0 1038100 -19.729529 -19.729529 -0.00064367966 -0.00062272786 -0.0025286429 0.0012203318 -19.729529 0 1038200 -19.729529 -19.729529 -3.7111033e-05 -0.00010057335 3.6877001e-07 -1.1128521e-05 -19.729529 0 1038300 -19.729529 -19.729529 -9.839456e-06 8.8804933e-06 -2.4347729e-05 -1.4051132e-05 -19.729529 0 1038327 -19.729529 -19.729529 -6.4607235e-08 -6.6482098e-08 -7.5144398e-08 -5.2195208e-08 -19.729529 0 Loop time of 20.2763 on 1 procs for 713 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7292397385 -19.7295286775 -19.7295286775 Force two-norm initial, final = 0.0974861 3.53467e-09 Force max component initial, final = 0.0820543 7.88246e-10 Final line search alpha, max atom move = 0.5 3.94123e-10 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.74 | 19.74 | 19.74 | 0.0 | 97.36 Neigh | 0.09709 | 0.09709 | 0.09709 | 0.0 | 0.48 Comm | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.60 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.0013554 | 0.0013554 | 0.0013554 | 0.0 | 0.01 Other | | 0.3158 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134919 ave 134919 max 134919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134919 Ave neighs/atom = 1163.09 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 : 1038327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038327 -19.735606 -19.735606 -7.22977 8.8540676 -11.394382 -19.148996 -19.735606 0 1038400 -19.735882 -19.735882 -0.12860068 -0.74476885 0.3655042 -0.0065373816 -19.735882 0 1038500 -19.73589 -19.73589 -0.010206362 -0.037264125 0.0058257855 0.00081925386 -19.73589 0 1038600 -19.73589 -19.73589 -0.044174818 -0.048725129 -0.053850602 -0.029948721 -19.73589 0 1038700 -19.73589 -19.73589 -0.0028275257 0.0013405104 0.008780087 -0.018603175 -19.73589 0 1038800 -19.73589 -19.73589 -5.1423773e-06 -2.1065116e-05 2.1339498e-06 3.5040347e-06 -19.73589 0 1038900 -19.73589 -19.73589 -2.2453649e-06 -4.3312097e-06 -3.7836151e-06 1.37873e-06 -19.73589 0 1039000 -19.73589 -19.73589 -1.1126167e-07 1.2499338e-09 -1.2999294e-07 -2.05042e-07 -19.73589 0 1039100 -19.73589 -19.73589 7.2781441e-09 2.4539277e-08 1.0818999e-08 -1.3523844e-08 -19.73589 0 1039200 -19.73589 -19.73589 -1.2873417e-09 -1.5599775e-09 1.3817768e-10 -2.4402254e-09 -19.73589 0 1039232 -19.73589 -19.73589 -1.5599104e-10 -2.0906139e-10 -2.2011795e-10 -3.8793789e-11 -19.73589 0 Loop time of 26.4889 on 1 procs for 905 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7356059364 -19.7358896898 -19.7358896898 Force two-norm initial, final = 0.101745 1.34309e-12 Force max component initial, final = 0.0802703 9.22648e-13 Final line search alpha, max atom move = 1 9.22648e-13 Iterations, force evaluations = 905 1807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.923 | 25.923 | 25.923 | 0.0 | 97.87 Neigh | 0.084585 | 0.084585 | 0.084585 | 0.0 | 0.32 Comm | 0.15374 | 0.15374 | 0.15374 | 0.0 | 0.58 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0016258 | 0.0016258 | 0.0016258 | 0.0 | 0.01 Other | | 0.3252 | | | 1.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135007 ave 135007 max 135007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135007 Ave neighs/atom = 1163.85 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 : 1039232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039232 -19.740686 -19.740686 -5.6422214 10.705994 -12.643288 -14.98937 -19.740686 0 1039300 -19.740869 -19.740869 -0.0924239 -0.05815281 -0.089925858 -0.12919303 -19.740869 0 1039400 -19.740877 -19.740877 -0.12457721 -0.22292161 -0.024918691 -0.12589132 -19.740877 0 1039500 -19.740877 -19.740877 -0.10992 0.018538613 -0.31017749 -0.038121116 -19.740877 0 1039600 -19.740877 -19.740877 0.0036479219 0.0038666111 -0.00017985183 0.0072570063 -19.740877 0 1039700 -19.740877 -19.740877 0.0079344478 0.023325036 0.0085044468 -0.0080261397 -19.740877 0 1039800 -19.740877 -19.740877 -0.0018497003 -0.009243762 0.0014547148 0.0022399465 -19.740877 0 1039900 -19.740877 -19.740877 9.7786817e-05 0.0026032572 -8.653553e-05 -0.0022233612 -19.740877 0 1040000 -19.740877 -19.740877 0.0019825618 0.0018613448 0.0033595709 0.00072676975 -19.740877 0 1040100 -19.740877 -19.740877 2.7506818e-05 4.6844395e-05 1.339082e-05 2.2285239e-05 -19.740877 0 1040200 -19.740877 -19.740877 2.9332262e-07 3.8937022e-07 4.1676393e-07 7.3833712e-08 -19.740877 0 1040239 -19.740877 -19.740877 9.7151133e-09 8.6644113e-09 1.0631488e-08 9.849441e-09 -19.740877 0 Loop time of 32.834 on 1 procs for 1007 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7406864417 -19.7408769747 -19.7408769747 Force two-norm initial, final = 0.0945039 7.90527e-11 Force max component initial, final = 0.0628207 4.45587e-11 Final line search alpha, max atom move = 1 4.45587e-11 Iterations, force evaluations = 1007 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.209 | 32.209 | 32.209 | 0.0 | 98.10 Neigh | 0.043897 | 0.043897 | 0.043897 | 0.0 | 0.13 Comm | 0.12678 | 0.12678 | 0.12678 | 0.0 | 0.39 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0018973 | 0.0018973 | 0.0018973 | 0.0 | 0.01 Other | | 0.4522 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135136 ave 135136 max 135136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135136 Ave neighs/atom = 1164.97 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 : 1040239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040239 -19.742795 -19.742795 -2.2551177 12.343982 -13.130798 -5.9785376 -19.742795 0 1040300 -19.742867 -19.742867 0.072490133 0.0015784393 0.15677309 0.059118872 -19.742867 0 1040400 -19.742868 -19.742868 0.085389334 0.13112308 0.040310356 0.084734569 -19.742868 0 1040500 -19.742869 -19.742869 0.068567489 0.08090525 0.023143735 0.10165348 -19.742869 0 1040600 -19.742869 -19.742869 -0.48490506 -0.74172688 -0.66184224 -0.051146073 -19.742869 0 1040700 -19.74287 -19.74287 -0.021527699 -0.059329726 0.0048384039 -0.010091776 -19.74287 0 1040800 -19.74287 -19.74287 -0.0061985501 -0.015017611 -0.0069414954 0.0033634563 -19.74287 0 1040900 -19.74287 -19.74287 -0.0075200175 -0.010485225 -0.0074848285 -0.0045899989 -19.74287 0 1041000 -19.74287 -19.74287 0.00012590224 0.0016815828 0.0074723064 -0.0087761826 -19.74287 0 1041100 -19.74287 -19.74287 0.0023160681 0.0019614647 0.002677208 0.0023095316 -19.74287 0 1041130 -19.74287 -19.74287 -0.00072481236 -0.00018470268 0.00010808705 -0.0020978214 -19.74287 0 Loop time of 37.4021 on 1 procs for 891 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7427953924 -19.7428698371 -19.7428698371 Force two-norm initial, final = 0.0799143 8.87682e-06 Force max component initial, final = 0.0550227 8.79079e-06 Final line search alpha, max atom move = 1 8.79079e-06 Iterations, force evaluations = 891 1781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.617 | 36.617 | 36.617 | 0.0 | 97.90 Neigh | 0.086224 | 0.086224 | 0.086224 | 0.0 | 0.23 Comm | 0.24435 | 0.24435 | 0.24435 | 0.0 | 0.65 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.0020459 | 0.0020459 | 0.0020459 | 0.0 | 0.01 Other | | 0.4523 | | | 1.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135113 ave 135113 max 135113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135113 Ave neighs/atom = 1164.77 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 : 1041130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041130 -19.740254 -19.740254 3.0201213 13.437832 -12.548516 8.1710478 -19.740254 0 1041200 -19.740367 -19.740367 -0.085808257 -0.09425429 0.32615241 -0.48932289 -19.740367 0 1041300 -19.740375 -19.740375 -0.0014135623 -0.10185713 0.12748967 -0.029873227 -19.740375 0 1041400 -19.740376 -19.740376 -0.014893982 -0.049067675 0.010208847 -0.0058231184 -19.740376 0 1041500 -19.740376 -19.740376 -0.0085273214 -0.011022492 -0.010116253 -0.0044432196 -19.740376 0 1041600 -19.740377 -19.740377 -0.03453259 -0.063676302 -0.00084619884 -0.039075269 -19.740377 0 1041700 -19.740377 -19.740377 -0.028414991 -0.060801508 0.0024386847 -0.026882151 -19.740377 0 1041800 -19.740377 -19.740377 -0.0066756214 -0.014358138 -0.00048133998 -0.0051873861 -19.740377 0 1041900 -19.740377 -19.740377 0.01155354 0.0072891537 -0.044301058 0.071672524 -19.740377 0 1042000 -19.740377 -19.740377 0.00081492933 0.00076699273 0.0010425521 0.00063524315 -19.740377 0 1042100 -19.740377 -19.740377 5.969444e-05 0.00022185412 0.00011923922 -0.00016201002 -19.740377 0 1042200 -19.740377 -19.740377 1.1061255e-05 1.5666065e-05 4.5920468e-06 1.2925652e-05 -19.740377 0 1042300 -19.740377 -19.740377 -4.8543065e-06 -6.6677214e-06 -2.8400529e-06 -5.0551452e-06 -19.740377 0 1042381 -19.740377 -19.740377 1.2671248e-08 -7.1269528e-08 1.1147604e-07 -2.192765e-09 -19.740377 0 Loop time of 39.2303 on 1 procs for 1251 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7402538359 -19.7403769661 -19.7403769661 Force two-norm initial, final = 0.0849539 5.86371e-10 Force max component initial, final = 0.0563058 4.67258e-10 Final line search alpha, max atom move = 1 4.67258e-10 Iterations, force evaluations = 1251 2499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.252 | 38.252 | 38.252 | 0.0 | 97.51 Neigh | 0.089046 | 0.089046 | 0.089046 | 0.0 | 0.23 Comm | 0.23573 | 0.23573 | 0.23573 | 0.0 | 0.60 Output | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.00 Modify | 0.002646 | 0.002646 | 0.002646 | 0.0 | 0.01 Other | | 0.6506 | | | 1.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135138 ave 135138 max 135138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135138 Ave neighs/atom = 1164.98 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 : 1042381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042381 -19.732212 -19.732212 9.489755 13.493911 -10.878977 25.854331 -19.732212 0 1042400 -19.732658 -19.732658 -0.93252366 -1.0941061 -0.64092454 -1.0625404 -19.732658 0 1042500 -19.732732 -19.732732 -0.00032501509 -0.28331752 0.19984753 0.082494938 -19.732732 0 1042600 -19.732734 -19.732734 0.0063143006 0.068830993 0.16304198 -0.21293007 -19.732734 0 1042700 -19.732735 -19.732735 0.044042745 0.12278996 -0.094758761 0.10409704 -19.732735 0 1042800 -19.732736 -19.732736 0.0037960814 0.0066328777 0.076583543 -0.071828177 -19.732736 0 1042900 -19.732736 -19.732736 0.0093874566 0.0047510985 -0.022670316 0.046081587 -19.732736 0 1043000 -19.732736 -19.732736 -0.033111207 -0.020294516 0.0011407266 -0.080179833 -19.732736 0 1043100 -19.732736 -19.732736 -0.0016979114 -0.0021703768 -0.0025329739 -0.00039038333 -19.732736 0 1043200 -19.732736 -19.732736 -0.00019404514 -0.00015908423 8.7541041e-05 -0.00051059223 -19.732736 0 1043300 -19.732736 -19.732736 -5.8992284e-05 -2.7998708e-05 0.00015134116 -0.00030031931 -19.732736 0 1043309 -19.732736 -19.732736 -0.00040964889 -0.00084015635 -0.00050889022 0.00012009989 -19.732736 0 Loop time of 27.9668 on 1 procs for 928 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7322117292 -19.7327356883 -19.7327356883 Force two-norm initial, final = 0.132491 4.21883e-06 Force max component initial, final = 0.10834 3.52091e-06 Final line search alpha, max atom move = 1 3.52091e-06 Iterations, force evaluations = 928 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.255 | 27.255 | 27.255 | 0.0 | 97.46 Neigh | 0.18343 | 0.18343 | 0.18343 | 0.0 | 0.66 Comm | 0.15735 | 0.15735 | 0.15735 | 0.0 | 0.56 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0019076 | 0.0019076 | 0.0019076 | 0.0 | 0.01 Other | | 0.3683 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134952 ave 134952 max 134952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134952 Ave neighs/atom = 1163.38 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 : 1043309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043309 -19.719303 -19.719303 15.66279 12.110872 -8.4712754 43.348773 -19.719303 0 1043400 -19.720521 -19.720521 -0.084082724 -0.046651073 -0.07701546 -0.12858164 -19.720521 0 1043500 -19.72053 -19.72053 -0.17924803 -0.30469651 -0.13666312 -0.096384454 -19.72053 0 1043600 -19.720531 -19.720531 -0.19045842 -0.064678707 -0.23534361 -0.27135295 -19.720531 0 1043700 -19.720531 -19.720531 0.0081185291 0.026734275 -0.018238223 0.015859536 -19.720531 0 1043800 -19.720531 -19.720531 0.0062455334 0.032383208 -0.0090854068 -0.0045612015 -19.720531 0 1043900 -19.720531 -19.720531 0.015674967 0.063598527 -0.050987746 0.034414121 -19.720531 0 1044000 -19.720531 -19.720531 0.0042562299 0.012427728 0.0057805448 -0.005439583 -19.720531 0 1044100 -19.720531 -19.720531 0.0070634266 0.0023040087 0.0063441367 0.012542134 -19.720531 0 1044200 -19.720531 -19.720531 -0.0047584524 -0.019100611 -0.0077279044 0.012553158 -19.720531 0 1044300 -19.720531 -19.720531 -0.0075137893 -0.0085713332 -0.0050631522 -0.0089068825 -19.720531 0 1044400 -19.720531 -19.720531 -0.00091579986 0.0010783863 -0.00028555232 -0.0035402336 -19.720531 0 1044486 -19.720531 -19.720531 -0.00010666756 0.00015917265 -0.0004487834 -3.0391923e-05 -19.720531 0 Loop time of 33.1162 on 1 procs for 1177 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7193030802 -19.720531354 -19.720531354 Force two-norm initial, final = 0.195406 2.07605e-06 Force max component initial, final = 0.181694 1.8821e-06 Final line search alpha, max atom move = 1 1.8821e-06 Iterations, force evaluations = 1177 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.127 | 32.127 | 32.127 | 0.0 | 97.01 Neigh | 0.19506 | 0.19506 | 0.19506 | 0.0 | 0.59 Comm | 0.21817 | 0.21817 | 0.21817 | 0.0 | 0.66 Output | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.00 Modify | 0.0024898 | 0.0024898 | 0.0024898 | 0.0 | 0.01 Other | | 0.5734 | | | 1.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134869 ave 134869 max 134869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134869 Ave neighs/atom = 1162.66 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1044486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044486 -19.703376 -19.703376 20.1145 9.5257124 -5.9543919 56.772181 -19.703376 0 1044500 -19.704935 -19.704935 -0.27178546 -0.9965281 0.46488907 -0.28371736 -19.704935 0 1044600 -19.705279 -19.705279 -0.17149843 -0.15882089 -0.21857128 -0.13710314 -19.705279 0 1044700 -19.705307 -19.705307 0.20823246 0.0307191 0.2067988 0.38717949 -19.705307 0 1044800 -19.705307 -19.705307 -0.0067926113 -0.0073356428 -0.0046486128 -0.0083935782 -19.705307 0 1044900 -19.705307 -19.705307 5.6186829e-05 4.9431604e-05 2.6868143e-05 9.2260741e-05 -19.705307 0 1045000 -19.705307 -19.705307 1.2668421e-06 1.9847654e-06 1.2090876e-06 6.0667345e-07 -19.705307 0 1045100 -19.705307 -19.705307 6.1930529e-09 1.2544119e-08 4.1076248e-09 1.9274149e-09 -19.705307 0 1045102 -19.705307 -19.705307 1.1267135e-07 -8.9356644e-09 2.1793188e-07 1.2901784e-07 -19.705307 0 Loop time of 19.5518 on 1 procs for 616 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7033764786 -19.7053068623 -19.7053068623 Force two-norm initial, final = 0.247076 1.06818e-09 Force max component initial, final = 0.238053 9.14363e-10 Final line search alpha, max atom move = 1 9.14363e-10 Iterations, force evaluations = 616 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.77 | 18.77 | 18.77 | 0.0 | 96.00 Neigh | 0.34661 | 0.34661 | 0.34661 | 0.0 | 1.77 Comm | 0.098591 | 0.098591 | 0.098591 | 0.0 | 0.50 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.0013661 | 0.0013661 | 0.0013661 | 0.0 | 0.01 Other | | 0.335 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134833 ave 134833 max 134833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134833 Ave neighs/atom = 1162.35 Neighbor list builds = 87 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1045102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045102 -19.686486 -19.686486 22.266422 6.405581 -3.8129215 64.206607 -19.686486 0 1045200 -19.688806 -19.688806 0.122382 0.079149014 -0.075711155 0.36370815 -19.688806 0 1045300 -19.688827 -19.688827 -0.020031934 0.13171098 -0.039245951 -0.15256083 -19.688827 0 1045400 -19.688828 -19.688828 0.047228595 -0.0128201 0.18425223 -0.029746344 -19.688828 0 1045500 -19.688828 -19.688828 0.091869754 0.082584418 0.19152897 0.0014958748 -19.688828 0 1045600 -19.688828 -19.688828 -0.032774879 -0.045238288 -0.018808099 -0.034278251 -19.688828 0 1045700 -19.688828 -19.688828 0.011376049 0.012533641 0.0049161297 0.016678377 -19.688828 0 1045800 -19.688828 -19.688828 -0.0040386748 -0.0055002589 -0.0059268142 -0.00068895129 -19.688828 0 1045900 -19.688828 -19.688828 0.0029865751 0.0018885357 0.004972506 0.0020986836 -19.688828 0 1046000 -19.688828 -19.688828 -5.1867697e-05 -0.00023618677 0.00021106271 -0.00013047903 -19.688828 0 1046020 -19.688828 -19.688828 -0.00033724054 -0.00039937419 -0.00017478879 -0.00043755864 -19.688828 0 Loop time of 24.2858 on 1 procs for 918 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6864856025 -19.6888279249 -19.6888279249 Force two-norm initial, final = 0.276023 2.6258e-06 Force max component initial, final = 0.269368 1.83551e-06 Final line search alpha, max atom move = 1 1.83551e-06 Iterations, force evaluations = 918 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.576 | 23.576 | 23.576 | 0.0 | 97.08 Neigh | 0.2078 | 0.2078 | 0.2078 | 0.0 | 0.86 Comm | 0.14334 | 0.14334 | 0.14334 | 0.0 | 0.59 Output | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.00 Modify | 0.0018368 | 0.0018368 | 0.0018368 | 0.0 | 0.01 Other | | 0.356 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134715 ave 134715 max 134715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134715 Ave neighs/atom = 1161.34 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 : 1046020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046020 -19.670124 -19.670124 22.361028 3.4985335 -2.2718056 65.856356 -19.670124 0 1046100 -19.672476 -19.672476 0.46380351 0.45368333 0.59515017 0.34257704 -19.672476 0 1046200 -19.672515 -19.672515 -0.024482893 -0.014667316 -0.091621613 0.032840249 -19.672515 0 1046300 -19.672515 -19.672515 0.017940069 -0.012608244 0.024971437 0.041457015 -19.672515 0 1046400 -19.672515 -19.672515 -0.0057068533 0.0053082383 0.0007386843 -0.023167482 -19.672515 0 1046500 -19.672515 -19.672515 0.0010897209 0.0015757561 0.0019579769 -0.00026457043 -19.672515 0 1046600 -19.672515 -19.672515 0.0017747602 0.0012986192 0.0017323815 0.0022932801 -19.672515 0 1046700 -19.672515 -19.672515 -9.9141346e-06 -0.00036447811 -0.00023468075 0.00056941646 -19.672515 0 1046800 -19.672515 -19.672515 -3.4444458e-05 -3.2959574e-05 -8.1865108e-05 1.1491309e-05 -19.672515 0 1046900 -19.672515 -19.672515 -3.7605405e-06 3.3338838e-05 -4.4581166e-05 -3.9293436e-08 -19.672515 0 1047000 -19.672515 -19.672515 -1.2136942e-05 6.893348e-05 -7.8503163e-05 -2.6841143e-05 -19.672515 0 1047077 -19.672515 -19.672515 -9.7042836e-09 -8.0903432e-07 8.81689e-07 -1.0176754e-07 -19.672515 0 Loop time of 31.254 on 1 procs for 1057 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6701242064 -19.6725153281 -19.6725153281 Force two-norm initial, final = 0.28184 7.14826e-08 Force max component initial, final = 0.276457 1.53024e-08 Final line search alpha, max atom move = 0.5 7.65121e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.358 | 30.358 | 30.358 | 0.0 | 97.13 Neigh | 0.21562 | 0.21562 | 0.21562 | 0.0 | 0.69 Comm | 0.21011 | 0.21011 | 0.21011 | 0.0 | 0.67 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.0023055 | 0.0023055 | 0.0023055 | 0.0 | 0.01 Other | | 0.4672 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134599 ave 134599 max 134599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134599 Ave neighs/atom = 1160.34 Neighbor list builds = 73 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047077 -19.655095 -19.655095 21.069899 1.1008223 -1.2534852 63.362361 -19.655095 0 1047100 -19.657009 -19.657009 -3.8319777 -6.2407115 -1.3227367 -3.932485 -19.657009 0 1047200 -19.657269 -19.657269 0.056924311 0.13355518 0.22997583 -0.19275808 -19.657269 0 1047300 -19.657272 -19.657272 0.0095870902 -0.070075726 0.044186191 0.054650806 -19.657272 0 1047400 -19.657273 -19.657273 0.030283931 0.21923369 -0.11924449 -0.0091374042 -19.657273 0 1047500 -19.657273 -19.657273 0.0022849276 0.0037774111 0.010086241 -0.0070088698 -19.657273 0 1047558 -19.657273 -19.657273 0.00029860507 0.00011331068 -0.000255307 0.0010378115 -19.657273 0 Loop time of 16.9666 on 1 procs for 481 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6550949178 -19.6572728461 -19.6572728461 Force two-norm initial, final = 0.270753 9.37608e-06 Force max component initial, final = 0.266155 4.35914e-06 Final line search alpha, max atom move = 1 4.35914e-06 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.417 | 16.417 | 16.417 | 0.0 | 96.76 Neigh | 0.21861 | 0.21861 | 0.21861 | 0.0 | 1.29 Comm | 0.11056 | 0.11056 | 0.11056 | 0.0 | 0.65 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0012317 | 0.0012317 | 0.0012317 | 0.0 | 0.01 Other | | 0.2191 | | | 1.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134490 ave 134490 max 134490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134490 Ave neighs/atom = 1159.4 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 : 1047558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047558 -19.641742 -19.641742 19.03435 -0.55328005 -0.63594944 58.292278 -19.641742 0 1047600 -19.643475 -19.643475 -0.55378836 -1.0165144 -0.58820233 -0.056648343 -19.643475 0 1047700 -19.643571 -19.643571 -0.043763743 -0.20029292 0.030672337 0.038329354 -19.643571 0 1047800 -19.643574 -19.643574 0.20874507 0.36828066 0.062805584 0.19514895 -19.643574 0 1047900 -19.643574 -19.643574 -0.10162305 -0.18929399 -0.018216828 -0.097358334 -19.643574 0 1048000 -19.643575 -19.643575 0.16784883 0.19576961 0.19483992 0.11293696 -19.643575 0 1048100 -19.643575 -19.643575 -0.0032366672 -0.0094566335 -0.0089795444 0.0087261765 -19.643575 0 1048200 -19.643575 -19.643575 -0.0097956285 -0.0043540445 -0.0040557323 -0.020977109 -19.643575 0 1048300 -19.643575 -19.643575 0.0024674403 0.0064099214 0.0047966361 -0.0038042364 -19.643575 0 1048400 -19.643575 -19.643575 -0.0022888538 -0.00014107306 -0.004498471 -0.0022270174 -19.643575 0 1048500 -19.643575 -19.643575 0.00092389445 0.0024145528 -0.0008472177 0.0012043483 -19.643575 0 1048502 -19.643575 -19.643575 -0.0011192397 -0.0022453592 0.0003692304 -0.0014815902 -19.643575 0 Loop time of 28.5975 on 1 procs for 944 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6417418467 -19.6435747482 -19.6435747482 Force two-norm initial, final = 0.249059 1.19093e-05 Force max component initial, final = 0.245011 9.44402e-06 Final line search alpha, max atom move = 1 9.44402e-06 Iterations, force evaluations = 944 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.752 | 27.752 | 27.752 | 0.0 | 97.04 Neigh | 0.20148 | 0.20148 | 0.20148 | 0.0 | 0.70 Comm | 0.20727 | 0.20727 | 0.20727 | 0.0 | 0.72 Output | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.00 Modify | 0.0025067 | 0.0025067 | 0.0025067 | 0.0 | 0.01 Other | | 0.4335 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134465 ave 134465 max 134465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134465 Ave neighs/atom = 1159.18 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048502 -19.630157 -19.630157 16.721366 -1.5294549 -0.26771447 51.961267 -19.630157 0 1048600 -19.631603 -19.631603 0.043391488 3.3439891e-05 0.52201763 -0.39187661 -19.631603 0 1048700 -19.631612 -19.631612 -0.038976056 -0.09126346 0.01871279 -0.044377496 -19.631612 0 1048800 -19.631612 -19.631612 -0.01079002 -0.0042289033 -0.011422068 -0.016719088 -19.631612 0 1048900 -19.631612 -19.631612 -0.0051542321 -0.0038276492 -0.0032126495 -0.0084223976 -19.631612 0 1049000 -19.631612 -19.631612 -0.00043680644 -0.00031225686 -0.00033805756 -0.00066010491 -19.631612 0 1049090 -19.631612 -19.631612 -6.1455416e-05 -0.00017377564 -2.4052753e-05 1.3462142e-05 -19.631612 0 Loop time of 19.4027 on 1 procs for 588 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6301571888 -19.6316120682 -19.6316120682 Force two-norm initial, final = 0.222102 7.41282e-07 Force max component initial, final = 0.21853 7.31284e-07 Final line search alpha, max atom move = 1 7.31284e-07 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.65 | 18.65 | 18.65 | 0.0 | 96.12 Neigh | 0.28737 | 0.28737 | 0.28737 | 0.0 | 1.48 Comm | 0.13149 | 0.13149 | 0.13149 | 0.0 | 0.68 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.001507 | 0.001507 | 0.001507 | 0.0 | 0.01 Other | | 0.3325 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134390 ave 134390 max 134390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134390 Ave neighs/atom = 1158.53 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 : 1049090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049090 -19.631614 -19.631614 -0.0022409695 -0.00063465591 0.00076534849 -0.0068536011 -19.631614 0 1049100 -19.631614 -19.631614 -1.8391397e-05 -0.000464678 -0.00042838495 0.00083788875 -19.631614 0 1049200 -19.631614 -19.631614 -1.483013e-06 -4.0980271e-06 2.8992535e-06 -3.2502652e-06 -19.631614 0 1049300 -19.631614 -19.631614 -1.5705757e-08 -4.7897134e-09 7.2067314e-09 -4.953429e-08 -19.631614 0 1049400 -19.631614 -19.631614 -3.790308e-10 -8.8257678e-10 -9.5742306e-10 7.0290744e-10 -19.631614 0 1049409 -19.631614 -19.631614 8.4864091e-11 1.1822315e-10 9.5600926e-11 4.0768195e-11 -19.631614 0 Loop time of 8.49374 on 1 procs for 319 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6316137991 -19.6316137992 -19.6316137992 Force two-norm initial, final = 2.9582e-05 9.49409e-13 Force max component initial, final = 2.88392e-05 4.97471e-13 Final line search alpha, max atom move = 1 4.97471e-13 Iterations, force evaluations = 319 637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2837 | 8.2837 | 8.2837 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060917 | 0.060917 | 0.060917 | 0.0 | 0.72 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.01 Other | | 0.148 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134382 ave 134382 max 134382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134382 Ave neighs/atom = 1158.47 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 : 1049409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049409 -19.620315 -19.620315 14.22753 -2.1178574 -0.049819248 44.850268 -19.620315 0 1049500 -19.621403 -19.621403 0.25122883 -0.54733043 2.2509782 -0.94996131 -19.621403 0 1049600 -19.62141 -19.62141 -0.0090793316 0.03965976 -0.0069068317 -0.059990923 -19.62141 0 1049700 -19.621411 -19.621411 0.0395253 0.012001487 0.051126731 0.055447682 -19.621411 0 1049800 -19.621411 -19.621411 0.00033529593 0.0011766191 -0.0026773221 0.0025065908 -19.621411 0 1049900 -19.621411 -19.621411 0.0018452169 0.0049615993 0.0030600418 -0.0024859903 -19.621411 0 1049981 -19.621411 -19.621411 -0.00060723045 -0.00091953635 7.3891501e-05 -0.0009760465 -19.621411 0 Loop time of 19.1199 on 1 procs for 572 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6203148942 -19.6214109615 -19.6214109615 Force two-norm initial, final = 0.191873 6.22098e-06 Force max component initial, final = 0.188725 4.10709e-06 Final line search alpha, max atom move = 1 4.10709e-06 Iterations, force evaluations = 572 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.531 | 18.531 | 18.531 | 0.0 | 96.92 Neigh | 0.078599 | 0.078599 | 0.078599 | 0.0 | 0.41 Comm | 0.1437 | 0.1437 | 0.1437 | 0.0 | 0.75 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.0014637 | 0.0014637 | 0.0014637 | 0.0 | 0.01 Other | | 0.3647 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134274 ave 134274 max 134274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134274 Ave neighs/atom = 1157.53 Neighbor list builds = 35 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1049981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049981 -19.612129 -19.612129 11.80429 -2.3006224 0.025531555 37.68796 -19.612129 0 1050000 -19.612792 -19.612792 2.2604138 1.9684282 3.1839098 1.6289033 -19.612792 0 1050100 -19.612909 -19.612909 0.31712586 0.30390631 0.31615613 0.33131513 -19.612909 0 1050200 -19.612913 -19.612913 0.10573899 0.25231986 -0.056148326 0.12104544 -19.612913 0 1050300 -19.612913 -19.612913 0.12397091 0.018980076 0.17668257 0.17625009 -19.612913 0 1050400 -19.612913 -19.612913 0.00072491819 -0.00027584653 0.0035144235 -0.0010638224 -19.612913 0 1050500 -19.612913 -19.612913 -0.0034322936 -0.0033742552 -0.0014704261 -0.0054521996 -19.612913 0 1050600 -19.612913 -19.612913 0.00023315035 0.00029195574 0.00093502769 -0.00052753237 -19.612913 0 1050700 -19.612913 -19.612913 0.00023208319 -4.0458695e-05 0.00089921212 -0.00016250385 -19.612913 0 1050800 -19.612913 -19.612913 -0.00033698229 -0.00020001117 -0.00062588865 -0.00018504706 -19.612913 0 1050900 -19.612913 -19.612913 -2.2327603e-07 1.2263125e-06 3.9835162e-06 -5.8796568e-06 -19.612913 0 1051000 -19.612913 -19.612913 6.9023514e-07 -2.4775516e-06 2.1754961e-06 2.3727609e-06 -19.612913 0 1051038 -19.612913 -19.612913 2.7783769e-09 3.7171541e-09 5.6490386e-09 -1.031062e-09 -19.612913 0 Loop time of 31.8111 on 1 procs for 1057 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6121288493 -19.6129130798 -19.6129130798 Force two-norm initial, final = 0.161381 5.44566e-10 Force max component initial, final = 0.158663 1.14339e-10 Final line search alpha, max atom move = 0.5 5.71695e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.87 | 30.87 | 30.87 | 0.0 | 97.04 Neigh | 0.19483 | 0.19483 | 0.19483 | 0.0 | 0.61 Comm | 0.25601 | 0.25601 | 0.25601 | 0.0 | 0.80 Output | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.00 Modify | 0.0027444 | 0.0027444 | 0.0027444 | 0.0 | 0.01 Other | | 0.4873 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134238 ave 134238 max 134238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134238 Ave neighs/atom = 1157.22 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1051038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051038 -19.605508 -19.605508 9.5279153 -2.1909261 0.068255255 30.706417 -19.605508 0 1051100 -19.606021 -19.606021 -0.28794412 -0.24387017 -0.32198962 -0.29797257 -19.606021 0 1051200 -19.606035 -19.606035 0.021427617 -0.030889209 0.16463527 -0.069463215 -19.606035 0 1051300 -19.606036 -19.606036 -0.064707294 -0.2147167 0.10789639 -0.08730157 -19.606036 0 1051400 -19.606036 -19.606036 0.0022320946 0.0064556818 0.0023783823 -0.0021377802 -19.606036 0 1051500 -19.606036 -19.606036 0.037838133 0.029988029 0.024040461 0.05948591 -19.606036 0 1051600 -19.606036 -19.606036 -0.0056064116 -0.0027659888 -0.0031982221 -0.010855024 -19.606036 0 1051700 -19.606036 -19.606036 0.00097907414 -0.0042527159 -0.002748438 0.0099383763 -19.606036 0 1051800 -19.606036 -19.606036 0.0015194044 0.00023307838 0.0015956897 0.0027294452 -19.606036 0 1051900 -19.606036 -19.606036 0.0043291695 0.0020705999 0.0049389372 0.0059779713 -19.606036 0 1052000 -19.606036 -19.606036 0.0010847926 0.0009845779 0.0012776687 0.00099213127 -19.606036 0 1052100 -19.606036 -19.606036 8.2204884e-05 0.00026321731 -9.1726577e-05 7.5123922e-05 -19.606036 0 1052200 -19.606036 -19.606036 5.3695271e-06 7.4459936e-05 8.903943e-05 -0.00014739078 -19.606036 0 1052300 -19.606036 -19.606036 9.7847111e-05 0.00014238038 3.5231825e-05 0.00011592912 -19.606036 0 1052400 -19.606036 -19.606036 2.8859766e-05 -1.3102714e-05 0.00012545527 -2.5773262e-05 -19.606036 0 1052492 -19.606036 -19.606036 -9.4050836e-06 -7.6437059e-06 -1.3527417e-05 -7.0441274e-06 -19.606036 0 Loop time of 43.4643 on 1 procs for 1454 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6055078548 -19.6060361827 -19.6060361827 Force two-norm initial, final = 0.131594 8.51368e-08 Force max component initial, final = 0.129324 5.699e-08 Final line search alpha, max atom move = 1 5.699e-08 Iterations, force evaluations = 1454 2901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.258 | 42.258 | 42.258 | 0.0 | 97.23 Neigh | 0.10198 | 0.10198 | 0.10198 | 0.0 | 0.23 Comm | 0.35202 | 0.35202 | 0.35202 | 0.0 | 0.81 Output | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.00 Modify | 0.0038941 | 0.0038941 | 0.0038941 | 0.0 | 0.01 Other | | 0.7474 | | | 1.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134250 ave 134250 max 134250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134250 Ave neighs/atom = 1157.33 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052492 -19.600365 -19.600365 7.4272335 -1.8271426 0.08307154 24.025771 -19.600365 0 1052500 -19.600587 -19.600587 -0.97430254 -0.86608754 -0.92341659 -1.1334035 -19.600587 0 1052600 -19.600689 -19.600689 -0.13584736 0.12927735 0.28801553 -0.82483496 -19.600689 0 1052700 -19.600691 -19.600691 0.16273369 0.12610798 0.062157383 0.29993569 -19.600691 0 1052800 -19.600692 -19.600692 -0.12130313 -0.010781823 -0.16254355 -0.19058403 -19.600692 0 1052900 -19.600693 -19.600693 -0.0044824634 -0.0038221125 0.0018343947 -0.011459672 -19.600693 0 1053000 -19.600693 -19.600693 0.0097523596 -0.022084269 0.061331694 -0.0099903457 -19.600693 0 1053100 -19.600693 -19.600693 0.00012683189 0.00073539438 0.00015738151 -0.00051228021 -19.600693 0 1053200 -19.600693 -19.600693 -0.0016081924 -0.0015373549 -0.0017023691 -0.0015848533 -19.600693 0 1053300 -19.600693 -19.600693 -9.0482093e-05 -0.00044546709 -0.00013093328 0.00030495409 -19.600693 0 1053371 -19.600693 -19.600693 -1.1365884e-06 -2.4848755e-06 9.2423394e-07 -1.8491235e-06 -19.600693 0 Loop time of 27.6997 on 1 procs for 879 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 = -19.6003646414 -19.6006929092 -19.6006929092 Force two-norm initial, final = 0.103009 2.33787e-08 Force max component initial, final = 0.101223 1.04721e-08 Final line search alpha, max atom move = 0.5 5.23604e-09 Iterations, force evaluations = 879 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.962 | 26.962 | 26.962 | 0.0 | 97.34 Neigh | 0.10442 | 0.10442 | 0.10442 | 0.0 | 0.38 Comm | 0.17876 | 0.17876 | 0.17876 | 0.0 | 0.65 Output | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.00 Modify | 0.0023804 | 0.0023804 | 0.0023804 | 0.0 | 0.01 Other | | 0.4517 | | | 1.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134249 ave 134249 max 134249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134249 Ave neighs/atom = 1157.32 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 : 1053371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053371 -19.596626 -19.596626 5.3333926 -1.4432936 0.0639429 17.379528 -19.596626 0 1053400 -19.596788 -19.596788 1.6189578 3.9707526 3.696358 -2.8102372 -19.596788 0 1053500 -19.596804 -19.596804 -0.13925911 -0.16938538 -0.13678939 -0.11160255 -19.596804 0 1053600 -19.596804 -19.596804 0.042456246 0.15676041 -0.026879456 -0.0025122201 -19.596804 0 1053700 -19.596804 -19.596804 -0.03627438 -0.096205471 -0.02368585 0.01106818 -19.596804 0 1053800 -19.596805 -19.596805 -0.012334859 -0.0071138241 -0.072509887 0.042619135 -19.596805 0 1053900 -19.596805 -19.596805 -0.0023471938 -0.007674224 -0.0042205023 0.0048531451 -19.596805 0 1054000 -19.596805 -19.596805 -3.9644469e-06 -0.00026675921 -7.8872608e-05 0.00033373848 -19.596805 0 1054097 -19.596805 -19.596805 -1.0743785e-07 -1.9501426e-07 7.7050926e-07 -8.9780855e-07 -19.596805 0 Loop time of 21.6311 on 1 procs for 726 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5966261269 -19.5968047579 -19.5968047579 Force two-norm initial, final = 0.07459 8.91699e-08 Force max component initial, final = 0.0732414 1.92048e-08 Final line search alpha, max atom move = 0.5 9.6024e-09 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.081 | 21.081 | 21.081 | 0.0 | 97.46 Neigh | 0.031314 | 0.031314 | 0.031314 | 0.0 | 0.14 Comm | 0.1845 | 0.1845 | 0.1845 | 0.0 | 0.85 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.0019863 | 0.0019863 | 0.0019863 | 0.0 | 0.01 Other | | 0.3319 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134254 ave 134254 max 134254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134254 Ave neighs/atom = 1157.36 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 : 1054097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054097 -19.594231 -19.594231 3.3775952 -1.0045613 0.043110557 11.094236 -19.594231 0 1054100 -19.594236 -19.594236 1.9970795 1.0136895 0.90180107 4.0757481 -19.594236 0 1054200 -19.594309 -19.594309 0.032259873 0.021995621 0.11638878 -0.041604784 -19.594309 0 1054300 -19.594309 -19.594309 -0.011070606 -0.024537186 -0.018108022 0.0094333896 -19.594309 0 1054400 -19.594309 -19.594309 -0.0024562607 -0.0084843302 -0.0037671901 0.0048827384 -19.594309 0 1054500 -19.594309 -19.594309 0.0080361688 0.0082334768 0.00599527 0.0098797595 -19.594309 0 1054600 -19.594309 -19.594309 3.4791797e-06 -5.4748181e-05 -2.4637596e-05 8.9823316e-05 -19.594309 0 1054644 -19.594309 -19.594309 -0.00042160232 -0.00045591775 -0.00061092451 -0.0001979647 -19.594309 0 Loop time of 15.9169 on 1 procs for 547 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5942313647 -19.5943092279 -19.5943092279 Force two-norm initial, final = 0.0476852 3.32197e-06 Force max component initial, final = 0.0467632 2.5754e-06 Final line search alpha, max atom move = 1 2.5754e-06 Iterations, force evaluations = 547 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.515 | 15.515 | 15.515 | 0.0 | 97.48 Neigh | 0.022719 | 0.022719 | 0.022719 | 0.0 | 0.14 Comm | 0.099502 | 0.099502 | 0.099502 | 0.0 | 0.63 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0016091 | 0.0016091 | 0.0016091 | 0.0 | 0.01 Other | | 0.2775 | | | 1.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134245 ave 134245 max 134245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134245 Ave neighs/atom = 1157.28 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 : 1054644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054644 -19.593143 -19.593143 1.5558002 -0.41712969 0.016672073 5.0678583 -19.593143 0 1054700 -19.593164 -19.593164 0.035201997 -0.33708735 0.3082384 0.13445494 -19.593164 0 1054800 -19.593164 -19.593164 -0.028937686 -0.1040084 0.0051745106 0.012020834 -19.593164 0 1054900 -19.593165 -19.593165 0.01088542 0.018639559 0.010490142 0.0035265596 -19.593165 0 1055000 -19.593165 -19.593165 -0.0069413536 0.0064320956 0.035480506 -0.062736663 -19.593165 0 1055100 -19.593165 -19.593165 -0.0033452075 -0.014831673 0.0023893004 0.0024067502 -19.593165 0 1055200 -19.593165 -19.593165 -0.0029576977 -0.0029031417 -0.0035246936 -0.0024452578 -19.593165 0 1055226 -19.593165 -19.593165 7.3528241e-05 0.00011459688 -2.3998665e-05 0.00012998651 -19.593165 0 Loop time of 15.8013 on 1 procs for 582 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5931431369 -19.5931645911 -19.5931645911 Force two-norm initial, final = 0.0218687 1.01374e-06 Force max component initial, final = 0.0213643 5.47977e-07 Final line search alpha, max atom move = 1 5.47977e-07 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.203 | 15.203 | 15.203 | 0.0 | 96.22 Neigh | 0.018255 | 0.018255 | 0.018255 | 0.0 | 0.12 Comm | 0.15208 | 0.15208 | 0.15208 | 0.0 | 0.96 Output | 0.015139 | 0.015139 | 0.015139 | 0.0 | 0.10 Modify | 0.01246 | 0.01246 | 0.01246 | 0.0 | 0.08 Other | | 0.4 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134289 ave 134289 max 134289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134289 Ave neighs/atom = 1157.66 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 : 1055226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055226 -19.593346 -19.593346 -0.24840204 0.085738454 -0.024379126 -0.80656545 -19.593346 0 1055300 -19.593353 -19.593353 0.017496489 0.052189821 -0.013175367 0.013475014 -19.593353 0 1055400 -19.593353 -19.593353 0.0016971641 -0.0099498363 0.0025896516 0.012451677 -19.593353 0 1055500 -19.593353 -19.593353 0.00072370749 0.0018072076 0.00043362889 -6.9713997e-05 -19.593353 0 1055581 -19.593353 -19.593353 4.5520758e-08 -3.269925e-08 2.2251864e-07 -5.3257113e-08 -19.593353 0 Loop time of 9.46646 on 1 procs for 355 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5933461046 -19.5933528631 -19.5933528631 Force two-norm initial, final = 0.00416862 1.96773e-07 Force max component initial, final = 0.0034004 4.69935e-08 Final line search alpha, max atom move = 0.5 2.34968e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2975 | 9.2975 | 9.2975 | 0.0 | 98.21 Neigh | 0.0049758 | 0.0049758 | 0.0049758 | 0.0 | 0.05 Comm | 0.04286 | 0.04286 | 0.04286 | 0.0 | 0.45 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.00 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.01 Other | | 0.1201 | | | 1.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134309 ave 134309 max 134309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134309 Ave neighs/atom = 1157.84 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 : 1055581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055581 -19.594844 -19.594844 -1.9958358 0.57435024 -0.063646798 -6.4982108 -19.594844 0 1055600 -19.594872 -19.594872 -0.44581694 -0.41612167 0.077188828 -0.99851797 -19.594872 0 1055700 -19.594876 -19.594876 0.1504365 0.32197931 0.0084806089 0.12084957 -19.594876 0 1055800 -19.594877 -19.594877 0.0036576759 -0.020540187 0.0088446675 0.022668548 -19.594877 0 1055900 -19.594877 -19.594877 -0.0019691551 -0.0024725889 -0.00059471924 -0.0028401573 -19.594877 0 1055936 -19.594877 -19.594877 -1.3746194e-06 -3.6830361e-06 1.2537046e-06 -1.6945266e-06 -19.594877 0 Loop time of 10.4046 on 1 procs for 355 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5948443535 -19.5948765349 -19.5948765349 Force two-norm initial, final = 0.0279802 4.40606e-07 Force max component initial, final = 0.0273955 1.0842e-07 Final line search alpha, max atom move = 0.5 5.42099e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.12 | 10.12 | 10.12 | 0.0 | 97.26 Neigh | 0.030939 | 0.030939 | 0.030939 | 0.0 | 0.30 Comm | 0.062203 | 0.062203 | 0.062203 | 0.0 | 0.60 Output | 0.015923 | 0.015923 | 0.015923 | 0.0 | 0.15 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.01 Other | | 0.1751 | | | 1.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134212 ave 134212 max 134212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134212 Ave neighs/atom = 1157 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 : 1055936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055936 -19.597663 -19.597663 -3.697422 1.0773457 -0.090082131 -12.07953 -19.597663 0 1056000 -19.597756 -19.597756 -0.054308489 -0.14947062 -0.023149701 0.0096948496 -19.597756 0 1056100 -19.59776 -19.59776 -0.053571136 -0.060899926 -0.05492348 -0.044890001 -19.59776 0 1056200 -19.59776 -19.59776 0.0032436645 0.10390949 -0.025950084 -0.06822841 -19.59776 0 1056300 -19.59776 -19.59776 -0.010887065 -0.012029156 -0.010175446 -0.010456592 -19.59776 0 1056400 -19.59776 -19.59776 -0.02095395 -0.016537145 0.0035365203 -0.049861227 -19.59776 0 1056500 -19.59776 -19.59776 -0.00247255 -0.0021810873 -0.0025900328 -0.0026465299 -19.59776 0 1056600 -19.59776 -19.59776 -0.0022279166 0.0025475296 -0.0062741793 -0.0029571001 -19.59776 0 1056657 -19.59776 -19.59776 3.8072446e-06 1.0615175e-05 2.1424834e-05 -2.0618276e-05 -19.59776 0 Loop time of 21.3463 on 1 procs for 721 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5976626515 -19.5977599234 -19.5977599234 Force two-norm initial, final = 0.0518918 9.7426e-07 Force max component initial, final = 0.0509214 1.74324e-07 Final line search alpha, max atom move = 0.5 8.71621e-08 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.81 | 20.81 | 20.81 | 0.0 | 97.49 Neigh | 0.048423 | 0.048423 | 0.048423 | 0.0 | 0.23 Comm | 0.13472 | 0.13472 | 0.13472 | 0.0 | 0.63 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0016921 | 0.0016921 | 0.0016921 | 0.0 | 0.01 Other | | 0.3508 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134200 ave 134200 max 134200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134200 Ave neighs/atom = 1156.9 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 : 1056657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056657 -19.601848 -19.601848 -5.4333358 1.4175172 -0.1138926 -17.603632 -19.601848 0 1056700 -19.602038 -19.602038 0.21055001 0.42799011 0.01137986 0.19228005 -19.602038 0 1056800 -19.602051 -19.602051 0.0065367688 0.0007949482 -0.012099695 0.030915053 -19.602051 0 1056900 -19.602051 -19.602051 -0.035130619 0.030119856 -0.030387352 -0.10512436 -19.602051 0 1057000 -19.602051 -19.602051 0.020252639 0.021443863 0.010249071 0.029064982 -19.602051 0 1057100 -19.602051 -19.602051 0.00051966292 0.0028863319 0.0012357711 -0.0025631143 -19.602051 0 1057108 -19.602051 -19.602051 0.00041622307 0.00078958822 0.00056463636 -0.00010555536 -19.602051 0 Loop time of 13.6797 on 1 procs for 451 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6018477326 -19.6020506896 -19.6020506896 Force two-norm initial, final = 0.0755242 4.54189e-06 Force max component initial, final = 0.0741971 3.32722e-06 Final line search alpha, max atom move = 1 3.32722e-06 Iterations, force evaluations = 451 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.268 | 13.268 | 13.268 | 0.0 | 96.99 Neigh | 0.096038 | 0.096038 | 0.096038 | 0.0 | 0.70 Comm | 0.089339 | 0.089339 | 0.089339 | 0.0 | 0.65 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.01 Other | | 0.2251 | | | 1.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134266 ave 134266 max 134266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134266 Ave neighs/atom = 1157.47 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 : 1057108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057108 -19.607466 -19.607466 -7.1592677 1.6962983 -0.10875083 -23.06535 -19.607466 0 1057200 -19.607814 -19.607814 -0.36535285 -0.30829899 0.62857395 -1.4163335 -19.607814 0 1057300 -19.607817 -19.607817 -0.20814629 -0.12958734 -0.21855376 -0.27629778 -19.607817 0 1057400 -19.607817 -19.607817 0.023291425 0.023054996 0.034881802 0.011937476 -19.607817 0 1057500 -19.607817 -19.607817 -0.00047010576 -0.00047431168 -0.0018178276 0.00088182199 -19.607817 0 1057600 -19.607817 -19.607817 -0.0011098431 -0.0011906386 -0.0017881941 -0.00035069655 -19.607817 0 1057700 -19.607817 -19.607817 -0.0018382369 -0.0019839064 -0.00069080252 -0.0028400018 -19.607817 0 1057787 -19.607817 -19.607817 -4.5102782e-05 -0.00013651958 -0.00013913994 0.00014035118 -19.607817 0 Loop time of 18.1127 on 1 procs for 679 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6074663374 -19.6078166473 -19.6078166473 Force two-norm initial, final = 0.0988761 1.0155e-06 Force max component initial, final = 0.097196 5.91428e-07 Final line search alpha, max atom move = 1 5.91428e-07 Iterations, force evaluations = 679 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.645 | 17.645 | 17.645 | 0.0 | 97.42 Neigh | 0.11134 | 0.11134 | 0.11134 | 0.0 | 0.61 Comm | 0.10536 | 0.10536 | 0.10536 | 0.0 | 0.58 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0015268 | 0.0015268 | 0.0015268 | 0.0 | 0.01 Other | | 0.2492 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134297 ave 134297 max 134297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134297 Ave neighs/atom = 1157.73 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 : 1057787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057787 -19.6146 -19.6146 -8.8565244 1.8995733 -0.10613377 -28.363013 -19.6146 0 1057800 -19.614982 -19.614982 -0.7781269 -1.9046365 -0.33478796 -0.094956239 -19.614982 0 1057900 -19.615137 -19.615137 0.25944251 0.1899337 0.2957323 0.29266154 -19.615137 0 1058000 -19.615139 -19.615139 -0.043670968 0.0024564559 -0.21494986 0.081480497 -19.615139 0 1058100 -19.615139 -19.615139 0.024973373 0.0016412399 0.097055956 -0.023777077 -19.615139 0 1058200 -19.61514 -19.61514 -0.0035676296 -0.0049108417 -0.0082798529 0.0024878058 -19.61514 0 1058300 -19.61514 -19.61514 -0.012298585 -0.034888544 0.00077305119 -0.0027802617 -19.61514 0 1058400 -19.61514 -19.61514 -0.002840506 0.0019045233 -0.0043276261 -0.006098415 -19.61514 0 1058500 -19.61514 -19.61514 -0.0035729556 -0.0036061425 -0.0039212371 -0.0031914872 -19.61514 0 1058600 -19.61514 -19.61514 -0.00094791719 -0.0036127934 -0.0023311007 0.0031001425 -19.61514 0 1058700 -19.61514 -19.61514 -7.9844861e-05 -0.0001488156 -0.00022154465 0.00013082567 -19.61514 0 1058781 -19.61514 -19.61514 -7.1011328e-05 -0.00016001915 -0.00010639865 5.3383823e-05 -19.61514 0 Loop time of 24.0696 on 1 procs for 994 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.614600136 -19.6151402433 -19.6151402433 Force two-norm initial, final = 0.121518 8.85291e-07 Force max component initial, final = 0.119485 6.73845e-07 Final line search alpha, max atom move = 1 6.73845e-07 Iterations, force evaluations = 994 1985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.411 | 23.411 | 23.411 | 0.0 | 97.26 Neigh | 0.14925 | 0.14925 | 0.14925 | 0.0 | 0.62 Comm | 0.15564 | 0.15564 | 0.15564 | 0.0 | 0.65 Output | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.00 Modify | 0.0023355 | 0.0023355 | 0.0023355 | 0.0 | 0.01 Other | | 0.3507 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134303 ave 134303 max 134303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134303 Ave neighs/atom = 1157.78 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 : 1058781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058781 -19.623336 -19.623336 -10.642252 1.8238298 -0.068048649 -33.682537 -19.623336 0 1058800 -19.623966 -19.623966 1.3240411 0.97435061 1.1123484 1.8854242 -19.623966 0 1058900 -19.624107 -19.624107 0.019841868 0.04124593 0.0030212517 0.015258423 -19.624107 0 1059000 -19.62411 -19.62411 0.23256822 0.29773933 0.076778936 0.32318639 -19.62411 0 1059100 -19.62411 -19.62411 -0.014406133 -0.0053512401 -0.048850926 0.010983769 -19.62411 0 1059200 -19.62411 -19.62411 -0.0010412639 -0.0012449805 -0.00096085974 -0.00091795158 -19.62411 0 1059300 -19.62411 -19.62411 0.00010243832 0.00012809417 0.0001058108 7.3409993e-05 -19.62411 0 1059400 -19.62411 -19.62411 -0.0001217867 -0.0001582999 -0.00014235447 -6.4705742e-05 -19.62411 0 1059478 -19.62411 -19.62411 8.4275728e-07 1.5431591e-06 2.6044638e-06 -1.6193511e-06 -19.62411 0 Loop time of 17.3132 on 1 procs for 697 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.623335923 -19.6241096736 -19.6241096736 Force two-norm initial, final = 0.14417 1.5462e-08 Force max component initial, final = 0.141843 1.09637e-08 Final line search alpha, max atom move = 1 1.09637e-08 Iterations, force evaluations = 697 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.828 | 16.828 | 16.828 | 0.0 | 97.20 Neigh | 0.11019 | 0.11019 | 0.11019 | 0.0 | 0.64 Comm | 0.11949 | 0.11949 | 0.11949 | 0.0 | 0.69 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0016801 | 0.0016801 | 0.0016801 | 0.0 | 0.01 Other | | 0.2533 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134327 ave 134327 max 134327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134327 Ave neighs/atom = 1157.99 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 : 1059478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059478 -19.633756 -19.633756 -12.366512 1.5909973 0.035811372 -38.726346 -19.633756 0 1059500 -19.634642 -19.634642 1.4276193 11.020994 -1.7182076 -5.0199286 -19.634642 0 1059600 -19.634801 -19.634801 0.40347469 0.69419329 0.94445229 -0.42822152 -19.634801 0 1059700 -19.634802 -19.634802 -0.015872239 0.0538602 -0.11030262 0.0088257073 -19.634802 0 1059800 -19.634803 -19.634803 0.011999699 -0.042947697 -0.053475913 0.13242271 -19.634803 0 1059900 -19.634803 -19.634803 0.010452668 0.0073535587 0.026475936 -0.0024714914 -19.634803 0 1060000 -19.634803 -19.634803 -0.00032057656 -0.0017245187 -0.0010177525 0.0017805415 -19.634803 0 1060100 -19.634803 -19.634803 -0.00027452676 -8.0936243e-05 -0.00033081282 -0.00041183121 -19.634803 0 1060184 -19.634803 -19.634803 -4.7822865e-08 -1.1455845e-08 -5.1248883e-08 -8.0763866e-08 -19.634803 0 Loop time of 17.2375 on 1 procs for 706 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 = -19.6337560274 -19.6348028449 -19.6348028449 Force two-norm initial, final = 0.165639 3.64454e-08 Force max component initial, final = 0.163013 7.82156e-09 Final line search alpha, max atom move = 0.5 3.91078e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.643 | 16.643 | 16.643 | 0.0 | 96.55 Neigh | 0.21014 | 0.21014 | 0.21014 | 0.0 | 1.22 Comm | 0.10337 | 0.10337 | 0.10337 | 0.0 | 0.60 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0016828 | 0.0016828 | 0.0016828 | 0.0 | 0.01 Other | | 0.2794 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134388 ave 134388 max 134388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134388 Ave neighs/atom = 1158.52 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060184 -19.645911 -19.645911 -14.080594 1.0038742 0.22476941 -43.470426 -19.645911 0 1060200 -19.647002 -19.647002 -13.620256 -21.979785 -11.760689 -7.1202934 -19.647002 0 1060300 -19.647258 -19.647258 0.54072839 0.15741934 0.90299344 0.5617724 -19.647258 0 1060400 -19.647258 -19.647258 -0.014871564 -0.018102038 0.051680675 -0.078193328 -19.647258 0 1060500 -19.647258 -19.647258 -0.094658317 -0.15819943 -0.060739511 -0.065036012 -19.647258 0 1060600 -19.647259 -19.647259 -0.018787872 -0.022206383 0.0024051332 -0.036562365 -19.647259 0 1060700 -19.647259 -19.647259 0.010688625 0.010133929 0.019033981 0.0028979654 -19.647259 0 1060800 -19.647259 -19.647259 0.010267589 0.010649886 -0.0012212215 0.021374103 -19.647259 0 1060900 -19.647259 -19.647259 0.0041172186 0.0037708816 0.0025751632 0.006005611 -19.647259 0 1061000 -19.647259 -19.647259 0.0052407604 0.012776276 0.0011692154 0.0017767893 -19.647259 0 1061100 -19.647259 -19.647259 0.0037817894 0.0025004066 0.0004978829 0.0083470787 -19.647259 0 1061200 -19.647259 -19.647259 0.0023029312 0.0010902508 0.002844028 0.0029745148 -19.647259 0 1061300 -19.647259 -19.647259 -0.0061605348 -0.003756341 -0.010309481 -0.0044157827 -19.647259 0 1061400 -19.647259 -19.647259 0.00036110624 0.0007126455 -1.8680257e-05 0.00038935347 -19.647259 0 1061500 -19.647259 -19.647259 0.00023910711 -0.00016732497 4.3747097e-05 0.0008408992 -19.647259 0 1061600 -19.647259 -19.647259 6.8076013e-06 8.1186034e-05 -3.4518318e-05 -2.6244912e-05 -19.647259 0 1061615 -19.647259 -19.647259 -0.00013823687 -0.00019347806 -6.856447e-05 -0.00015266809 -19.647259 0 Loop time of 38.9568 on 1 procs for 1431 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.645910862 -19.6472587909 -19.6472587909 Force two-norm initial, final = 0.185799 1.10816e-06 Force max component initial, final = 0.182892 8.13499e-07 Final line search alpha, max atom move = 1 8.13499e-07 Iterations, force evaluations = 1431 2860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.944 | 37.944 | 37.944 | 0.0 | 97.40 Neigh | 0.17055 | 0.17055 | 0.17055 | 0.0 | 0.44 Comm | 0.27483 | 0.27483 | 0.27483 | 0.0 | 0.71 Output | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.00 Modify | 0.0035002 | 0.0035002 | 0.0035002 | 0.0 | 0.01 Other | | 0.5633 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134456 ave 134456 max 134456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134456 Ave neighs/atom = 1159.1 Neighbor list builds = 70 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061615 -19.659763 -19.659763 -15.684865 0.050746468 0.53199517 -47.637338 -19.659763 0 1061700 -19.661395 -19.661395 -0.58241905 -0.5133725 -0.69237469 -0.54150995 -19.661395 0 1061800 -19.661415 -19.661415 0.034280773 0.078740564 0.01219599 0.011905764 -19.661415 0 1061900 -19.661416 -19.661416 -0.12300711 -0.099780983 -0.10553035 -0.16371001 -19.661416 0 1062000 -19.661416 -19.661416 -0.0047879292 0.0015072281 0.0023084242 -0.01817944 -19.661416 0 1062100 -19.661416 -19.661416 0.00019476727 0.0010026787 -0.0017635613 0.0013451844 -19.661416 0 1062200 -19.661416 -19.661416 0.0021999868 0.0016578637 0.0044057781 0.00053631868 -19.661416 0 1062300 -19.661416 -19.661416 -0.00064353945 -0.001689386 -0.001590543 0.0013493106 -19.661416 0 1062400 -19.661416 -19.661416 -8.5936231e-05 0.0003014014 -0.00034910089 -0.0002101092 -19.661416 0 1062500 -19.661416 -19.661416 -3.7468892e-06 -5.5894585e-06 -1.4261804e-05 8.6105947e-06 -19.661416 0 1062600 -19.661416 -19.661416 -2.5775127e-06 -5.7336394e-06 8.1332908e-07 -2.8122277e-06 -19.661416 0 1062672 -19.661416 -19.661416 -1.4578215e-09 5.0584576e-10 -2.516379e-09 -2.3629313e-09 -19.661416 0 Loop time of 29.8881 on 1 procs for 1057 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 = -19.6597632556 -19.6614159514 -19.6614159514 Force two-norm initial, final = 0.203527 7.77811e-10 Force max component initial, final = 0.200312 1.7039e-10 Final line search alpha, max atom move = 0.5 8.5195e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.034 | 29.034 | 29.034 | 0.0 | 97.14 Neigh | 0.18572 | 0.18572 | 0.18572 | 0.0 | 0.62 Comm | 0.20461 | 0.20461 | 0.20461 | 0.0 | 0.68 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.0024774 | 0.0024774 | 0.0024774 | 0.0 | 0.01 Other | | 0.4608 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134605 ave 134605 max 134605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134605 Ave neighs/atom = 1160.39 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 : 1062672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062672 -19.675111 -19.675111 -16.933613 -1.3279744 1.0762552 -50.549121 -19.675111 0 1062700 -19.676828 -19.676828 -2.3177713 -5.381084 1.3301094 -2.9023393 -19.676828 0 1062800 -19.677014 -19.677014 -0.020701049 -0.047745767 -0.0085928474 -0.0057645319 -19.677014 0 1062900 -19.677017 -19.677017 -0.061288433 -0.092282685 -0.21629456 0.12471194 -19.677017 0 1063000 -19.677017 -19.677017 -0.047556704 0.057840283 -0.026243965 -0.17426643 -19.677017 0 1063100 -19.677017 -19.677017 -0.027335421 -0.050115168 -0.071570341 0.039679245 -19.677017 0 1063200 -19.677017 -19.677017 0.014379414 0.022988372 0.016718031 0.0034318383 -19.677017 0 1063300 -19.677017 -19.677017 -0.019711215 -0.030154157 -0.022679082 -0.0063004072 -19.677017 0 1063400 -19.677017 -19.677017 -0.00063471597 0.00021697424 -0.0013542652 -0.00076685692 -19.677017 0 1063450 -19.677017 -19.677017 -0.00063933027 0.00082452324 -0.00099666496 -0.0017458491 -19.677017 0 Loop time of 21.0612 on 1 procs for 778 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6751110763 -19.6770174523 -19.6770174523 Force two-norm initial, final = 0.216052 9.19351e-06 Force max component initial, final = 0.212428 7.33718e-06 Final line search alpha, max atom move = 1 7.33718e-06 Iterations, force evaluations = 778 1553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.416 | 20.416 | 20.416 | 0.0 | 96.94 Neigh | 0.23378 | 0.23378 | 0.23378 | 0.0 | 1.11 Comm | 0.12859 | 0.12859 | 0.12859 | 0.0 | 0.61 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.0018957 | 0.0018957 | 0.0018957 | 0.0 | 0.01 Other | | 0.2803 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 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 : 1063450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063450 -19.691452 -19.691452 -17.633781 -3.2007302 1.9787421 -51.679354 -19.691452 0 1063500 -19.693355 -19.693355 -2.060324 -2.1617214 -3.4007509 -0.6184998 -19.693355 0 1063600 -19.693473 -19.693473 -0.26640442 -1.2779287 0.22411212 0.25460328 -19.693473 0 1063700 -19.693481 -19.693481 -0.11613881 -0.12532583 0.018083807 -0.24117442 -19.693481 0 1063800 -19.693482 -19.693482 -0.029167478 -0.036865206 -0.015173034 -0.035464193 -19.693482 0 1063900 -19.693482 -19.693482 0.0049568446 -0.012576452 0.0073093259 0.02013766 -19.693482 0 1064000 -19.693482 -19.693482 2.1058173e-05 -0.00021919716 -1.2530713e-05 0.00029490239 -19.693482 0 1064100 -19.693482 -19.693482 -1.4338708e-05 -3.6631631e-05 -1.5851765e-05 9.467272e-06 -19.693482 0 1064156 -19.693482 -19.693482 -4.653547e-08 -3.0600351e-07 2.6227661e-07 -9.5879503e-08 -19.693482 0 Loop time of 17.454 on 1 procs for 706 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 = -19.6914519207 -19.6934816596 -19.6934816596 Force two-norm initial, final = 0.221292 5.31698e-08 Force max component initial, final = 0.217041 1.1325e-08 Final line search alpha, max atom move = 0.5 5.66248e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.816 | 16.816 | 16.816 | 0.0 | 96.34 Neigh | 0.29724 | 0.29724 | 0.29724 | 0.0 | 1.70 Comm | 0.098955 | 0.098955 | 0.098955 | 0.0 | 0.57 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.00 Modify | 0.0015795 | 0.0015795 | 0.0015795 | 0.0 | 0.01 Other | | 0.24 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134901 ave 134901 max 134901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134901 Ave neighs/atom = 1162.94 Neighbor list builds = 112 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 : 1064156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064156 -19.707841 -19.707841 -17.283441 -5.5625946 3.3634944 -49.651224 -19.707841 0 1064200 -19.709607 -19.709607 0.74714269 1.2915131 0.35138929 0.59852564 -19.709607 0 1064300 -19.709755 -19.709755 -0.10331431 -1.4103122 0.8211814 0.27918784 -19.709755 0 1064400 -19.709756 -19.709756 -0.01019074 -0.049037208 -0.017078163 0.035543152 -19.709756 0 1064500 -19.709757 -19.709757 0.026173134 -0.0099300698 0.033718717 0.054730753 -19.709757 0 1064600 -19.709757 -19.709757 -0.0010121478 -0.0015312237 -8.726021e-05 -0.0014179596 -19.709757 0 1064700 -19.709757 -19.709757 0.00019547658 0.00012298635 0.00019684471 0.00026659867 -19.709757 0 1064800 -19.709757 -19.709757 -1.2925364e-05 3.0099473e-05 -3.3629482e-05 -3.5246082e-05 -19.709757 0 1064862 -19.709757 -19.709757 -1.0586135e-08 -4.5289978e-08 4.3564183e-10 1.3095932e-08 -19.709757 0 Loop time of 17.2803 on 1 procs for 706 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 = -19.7078406375 -19.709756606 -19.709756606 Force two-norm initial, final = 0.213823 2.24679e-08 Force max component initial, final = 0.208392 5.31171e-09 Final line search alpha, max atom move = 0.5 2.65585e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.696 | 16.696 | 16.696 | 0.0 | 96.62 Neigh | 0.20753 | 0.20753 | 0.20753 | 0.0 | 1.20 Comm | 0.11685 | 0.11685 | 0.11685 | 0.0 | 0.68 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.0013504 | 0.0013504 | 0.0013504 | 0.0 | 0.01 Other | | 0.2585 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134967 ave 134967 max 134967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134967 Ave neighs/atom = 1163.51 Neighbor list builds = 73 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 : 1064862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064862 -19.722784 -19.722784 -15.541634 -8.2814552 5.3525044 -43.695951 -19.722784 0 1064900 -19.724157 -19.724157 -3.8955476 -3.522492 -7.7921339 -0.37201698 -19.724157 0 1065000 -19.724292 -19.724292 0.04057526 0.022774327 0.068474294 0.030477158 -19.724292 0 1065100 -19.724294 -19.724294 -0.02870287 0.0096066453 0.0034919948 -0.099207251 -19.724294 0 1065200 -19.724294 -19.724294 -0.008283898 -0.016198241 -0.013553769 0.0049003154 -19.724294 0 1065300 -19.724294 -19.724294 0.012188044 -0.029502312 0.062600225 0.0034662202 -19.724294 0 1065400 -19.724294 -19.724294 0.00044774736 0.020304336 0.002135672 -0.021096766 -19.724294 0 1065500 -19.724294 -19.724294 -0.0048569484 0.0053460126 -0.024795479 0.0048786213 -19.724294 0 1065600 -19.724294 -19.724294 0.00025757974 0.00071712489 0.0010295066 -0.00097389223 -19.724294 0 1065700 -19.724294 -19.724294 0.00016270721 0.00021144015 0.00025562002 2.1061462e-05 -19.724294 0 1065800 -19.724294 -19.724294 1.3308709e-05 1.6204732e-05 1.1373795e-05 1.23476e-05 -19.724294 0 1065816 -19.724294 -19.724294 -3.7249296e-06 -4.2683726e-06 -8.8145353e-06 1.9081189e-06 -19.724294 0 Loop time of 23.9533 on 1 procs for 954 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7227835386 -19.7242938326 -19.7242938326 Force two-norm initial, final = 0.19119 5.3195e-08 Force max component initial, final = 0.183289 3.6952e-08 Final line search alpha, max atom move = 1 3.6952e-08 Iterations, force evaluations = 954 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.285 | 23.285 | 23.285 | 0.0 | 97.21 Neigh | 0.16195 | 0.16195 | 0.16195 | 0.0 | 0.68 Comm | 0.14229 | 0.14229 | 0.14229 | 0.0 | 0.59 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.0018258 | 0.0018258 | 0.0018258 | 0.0 | 0.01 Other | | 0.3622 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135018 ave 135018 max 135018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135018 Ave neighs/atom = 1163.95 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 : 1065816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065816 -19.734419 -19.734419 -11.933288 -10.68897 7.8932896 -33.004183 -19.734419 0 1065900 -19.735298 -19.735298 0.15285981 0.21402967 0.09308047 0.15146929 -19.735298 0 1066000 -19.735315 -19.735315 0.0049137024 -0.074296517 0.034300262 0.054737362 -19.735315 0 1066100 -19.735316 -19.735316 -0.0060047954 -0.046953533 0.010913125 0.018026021 -19.735316 0 1066200 -19.735316 -19.735316 -0.011540506 -0.016558236 -0.0091021063 -0.0089611751 -19.735316 0 1066300 -19.735316 -19.735316 -0.0096926005 -0.018768377 -0.0045120429 -0.0057973812 -19.735316 0 1066400 -19.735316 -19.735316 -0.006159034 -0.012909675 -0.0020237455 -0.0035436813 -19.735316 0 1066500 -19.735316 -19.735316 -0.0031086863 -0.0054372202 -0.0019003305 -0.0019885083 -19.735316 0 1066600 -19.735316 -19.735316 -0.0001411512 -0.00040598839 4.1149747e-05 -5.8614971e-05 -19.735316 0 1066700 -19.735316 -19.735316 1.065728e-06 8.1509493e-07 5.6992658e-07 1.8121625e-06 -19.735316 0 1066800 -19.735316 -19.735316 4.2275342e-08 8.6035421e-07 -9.4094833e-08 -6.3943335e-07 -19.735316 0 1066872 -19.735316 -19.735316 -7.1069283e-11 -1.0540037e-09 1.2411853e-09 -4.0038946e-10 -19.735316 0 Loop time of 25.0974 on 1 procs for 1056 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7344185955 -19.7353162756 -19.7353162756 Force two-norm initial, final = 0.151696 8.49141e-12 Force max component initial, final = 0.138372 5.20093e-12 Final line search alpha, max atom move = 1 5.20093e-12 Iterations, force evaluations = 1056 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.471 | 24.471 | 24.471 | 0.0 | 97.50 Neigh | 0.13171 | 0.13171 | 0.13171 | 0.0 | 0.52 Comm | 0.13981 | 0.13981 | 0.13981 | 0.0 | 0.56 Output | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.00 Modify | 0.0019901 | 0.0019901 | 0.0019901 | 0.0 | 0.01 Other | | 0.3524 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135103 ave 135103 max 135103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135103 Ave neighs/atom = 1164.68 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 : 1066872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066872 -19.741153 -19.741153 -6.8624261 -12.469494 10.520666 -18.638451 -19.741153 0 1066900 -19.741435 -19.741435 -0.75654853 -1.1474614 -1.5285072 0.40632294 -19.741435 0 1067000 -19.741489 -19.741489 0.10041122 0.038016801 0.075107721 0.18810912 -19.741489 0 1067100 -19.741492 -19.741492 0.020665455 0.18984588 -0.045628763 -0.082220748 -19.741492 0 1067200 -19.741493 -19.741493 -0.036616017 0.24456787 -0.13911752 -0.2152984 -19.741493 0 1067300 -19.741493 -19.741493 0.0058216197 0.015128491 -0.0025280579 0.0048644264 -19.741493 0 1067400 -19.741493 -19.741493 0.003051437 0.0023806566 0.0040163403 0.0027573141 -19.741493 0 1067500 -19.741493 -19.741493 0.0010227989 0.0016616524 -0.00025788281 0.001664627 -19.741493 0 1067600 -19.741493 -19.741493 -0.00030777236 -0.00094735626 0.00033869883 -0.00031465964 -19.741493 0 1067700 -19.741493 -19.741493 0.00015438996 6.843327e-05 0.0002338465 0.00016089012 -19.741493 0 1067800 -19.741493 -19.741493 -7.2416536e-06 -2.8293088e-05 1.217592e-05 -5.607793e-06 -19.741493 0 1067900 -19.741493 -19.741493 6.824573e-07 -4.0532516e-06 5.3394181e-06 7.6120547e-07 -19.741493 0 1067929 -19.741493 -19.741493 -1.0027799e-08 -1.1315962e-08 -9.6280595e-09 -9.1393766e-09 -19.741493 0 Loop time of 27.0937 on 1 procs for 1057 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 = -19.7411530706 -19.7414933902 -19.7414933902 Force two-norm initial, final = 0.105206 3.63646e-09 Force max component initial, final = 0.0781149 8.47884e-10 Final line search alpha, max atom move = 0.5 4.23942e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.394 | 26.394 | 26.394 | 0.0 | 97.42 Neigh | 0.18376 | 0.18376 | 0.18376 | 0.0 | 0.68 Comm | 0.1478 | 0.1478 | 0.1478 | 0.0 | 0.55 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.0020556 | 0.0020556 | 0.0020556 | 0.0 | 0.01 Other | | 0.3661 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135246 ave 135246 max 135246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135246 Ave neighs/atom = 1165.91 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1067929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067929 -19.74252 -19.74252 -1.1895084 -13.008475 12.691224 -3.2512741 -19.74252 0 1068000 -19.742594 -19.742594 -0.067185441 -0.16285794 0.020845323 -0.059543709 -19.742594 0 1068100 -19.742596 -19.742596 0.36897511 0.31661652 0.79721345 -0.0069046477 -19.742596 0 1068200 -19.742597 -19.742597 -0.036660626 -0.057595355 0.031799058 -0.084185582 -19.742597 0 1068300 -19.742597 -19.742597 -0.00042725086 -0.00031085395 -0.00039367121 -0.00057722741 -19.742597 0 1068400 -19.742597 -19.742597 -0.00013320494 -0.00033675965 7.1405266e-05 -0.00013426044 -19.742597 0 1068500 -19.742597 -19.742597 -5.6128812e-08 -4.6034172e-08 -1.5529642e-07 3.2944161e-08 -19.742597 0 1068600 -19.742597 -19.742597 6.5107416e-10 9.4128931e-10 3.4852793e-10 6.6340525e-10 -19.742597 0 1068650 -19.742597 -19.742597 -3.0180566e-12 1.6525097e-11 4.089812e-11 -6.6477387e-11 -19.742597 0 Loop time of 16.948 on 1 procs for 721 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7425203304 -19.7425968743 -19.7425968743 Force two-norm initial, final = 0.0777362 5.59629e-13 Force max component initial, final = 0.0545087 2.7856e-13 Final line search alpha, max atom move = 1 2.7856e-13 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.57 | 16.57 | 16.57 | 0.0 | 97.77 Neigh | 0.05558 | 0.05558 | 0.05558 | 0.0 | 0.33 Comm | 0.080608 | 0.080608 | 0.080608 | 0.0 | 0.48 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0013731 | 0.0013731 | 0.0013731 | 0.0 | 0.01 Other | | 0.2401 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135283 ave 135283 max 135283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135283 Ave neighs/atom = 1166.23 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 : 1068650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068650 -19.739486 -19.739486 3.6690015 -12.370877 13.701071 9.6768103 -19.739486 0 1068700 -19.739586 -19.739586 -0.046292373 -0.61086405 0.091431313 0.38055561 -19.739586 0 1068800 -19.739588 -19.739588 0.073016789 -0.15140133 0.042522905 0.32792879 -19.739588 0 1068900 -19.739589 -19.739589 0.091541015 -0.019517464 0.32014666 -0.026006149 -19.739589 0 1069000 -19.73959 -19.73959 0.088391303 -0.043226174 0.022545195 0.28585489 -19.73959 0 1069100 -19.739591 -19.739591 -0.031133291 -0.011843661 -0.021329619 -0.060226594 -19.739591 0 1069200 -19.739591 -19.739591 -0.011264739 -0.01262007 -0.011091198 -0.01008295 -19.739591 0 1069300 -19.739591 -19.739591 -0.0027745539 -0.011751635 -0.0072773596 0.010705332 -19.739591 0 1069400 -19.739591 -19.739591 2.3630392e-05 0.0046729969 0.0046885674 -0.0092906731 -19.739591 0 1069500 -19.739591 -19.739591 0.0004491543 0.00078180966 0.00038885014 0.0001768031 -19.739591 0 1069600 -19.739591 -19.739591 0.0010313962 0.00060519612 0.00097056968 0.0015184229 -19.739591 0 1069700 -19.739591 -19.739591 -4.7230744e-06 -6.2360962e-05 -5.208333e-05 0.00010027507 -19.739591 0 1069702 -19.739591 -19.739591 -7.6606125e-06 2.7022591e-05 -9.5318556e-06 -4.0472573e-05 -19.739591 0 Loop time of 23.3952 on 1 procs for 1052 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7394859955 -19.7395914219 -19.7395914219 Force two-norm initial, final = 0.0878563 2.26142e-07 Force max component initial, final = 0.0574089 1.69579e-07 Final line search alpha, max atom move = 1 1.69579e-07 Iterations, force evaluations = 1052 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.873 | 22.873 | 22.873 | 0.0 | 97.77 Neigh | 0.031423 | 0.031423 | 0.031423 | 0.0 | 0.13 Comm | 0.14111 | 0.14111 | 0.14111 | 0.0 | 0.60 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.0019653 | 0.0019653 | 0.0019653 | 0.0 | 0.01 Other | | 0.3477 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135116 ave 135116 max 135116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135116 Ave neighs/atom = 1164.79 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 : 1069702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069702 -19.733834 -19.733834 6.834519 -10.9334 13.411574 18.025383 -19.733834 0 1069800 -19.73407 -19.73407 -0.47080373 0.62271052 -0.51348734 -1.5216344 -19.73407 0 1069900 -19.734071 -19.734071 0.12160544 0.18921443 0.1586313 0.016970584 -19.734071 0 1070000 -19.734072 -19.734072 -0.035723479 -0.044005678 -0.0017729004 -0.06139186 -19.734072 0 1070100 -19.734072 -19.734072 -0.0074338573 -0.0098849616 -0.010915689 -0.0015009215 -19.734072 0 1070200 -19.734072 -19.734072 -0.0045186683 -0.0043874574 0.0057563549 -0.014924902 -19.734072 0 1070300 -19.734072 -19.734072 -0.0001911299 0.00013143554 -0.00024125827 -0.00046356698 -19.734072 0 1070400 -19.734072 -19.734072 -0.0012006391 -0.00094847759 -0.001849832 -0.00080360773 -19.734072 0 1070500 -19.734072 -19.734072 0.00014091002 5.5688191e-05 0.00010405587 0.00026298601 -19.734072 0 1070600 -19.734072 -19.734072 2.6568281e-05 5.7569695e-05 6.4087264e-05 -4.1952115e-05 -19.734072 0 1070700 -19.734072 -19.734072 6.6447261e-06 -1.6055205e-05 2.4621894e-05 1.1367489e-05 -19.734072 0 1070800 -19.734072 -19.734072 5.3903817e-07 5.2334766e-07 5.133927e-07 5.8037413e-07 -19.734072 0 1070900 -19.734072 -19.734072 -5.4617799e-09 2.0129338e-08 -2.3845993e-08 -1.2668685e-08 -19.734072 0 1071000 -19.734072 -19.734072 -5.1091541e-10 -3.387208e-10 -7.7534917e-10 -4.1867626e-10 -19.734072 0 Loop time of 31.1965 on 1 procs for 1298 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7338342902 -19.7340719233 -19.7340719233 Force two-norm initial, final = 0.105797 5.069e-12 Force max component initial, final = 0.0755353 3.24908e-12 Final line search alpha, max atom move = 1 3.24908e-12 Iterations, force evaluations = 1298 2593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.524 | 30.524 | 30.524 | 0.0 | 97.84 Neigh | 0.047037 | 0.047037 | 0.047037 | 0.0 | 0.15 Comm | 0.17393 | 0.17393 | 0.17393 | 0.0 | 0.56 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.0024645 | 0.0024645 | 0.0024645 | 0.0 | 0.01 Other | | 0.4485 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134989 ave 134989 max 134989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134989 Ave neighs/atom = 1163.7 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 : 1071000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071000 -19.72728 -19.72728 8.0759769 -9.1102719 12.049423 21.288779 -19.72728 0 1071100 -19.727589 -19.727589 -0.31193182 -0.68395957 0.074863419 -0.32669932 -19.727589 0 1071200 -19.727591 -19.727591 -0.034148357 -0.10625693 -0.025831324 0.029643181 -19.727591 0 1071300 -19.727591 -19.727591 -0.098393841 -0.14586504 -0.043248681 -0.1060678 -19.727591 0 1071400 -19.727591 -19.727591 -0.027183964 -0.046250923 -0.024509639 -0.010791331 -19.727591 0 1071500 -19.727591 -19.727591 0.010414547 0.031141804 -0.0059869112 0.0060887473 -19.727591 0 1071600 -19.727591 -19.727591 -0.001036444 0.00053338418 -0.005664168 0.0020214519 -19.727591 0 1071700 -19.727591 -19.727591 -0.004350423 0.0030937497 -0.016692121 0.00054710194 -19.727591 0 1071800 -19.727592 -19.727592 -1.5784409e-05 -0.0012527834 -0.00035628293 0.0015617131 -19.727592 0 1071900 -19.727592 -19.727592 0.00019512132 -0.00058155507 0.0014325962 -0.00026567719 -19.727592 0 1072000 -19.727592 -19.727592 0.00033502283 0.00069907844 -0.00010270564 0.00040869568 -19.727592 0 1072099 -19.727592 -19.727592 3.3323057e-08 7.7812809e-08 3.9909582e-08 -1.7753219e-08 -19.727592 0 Loop time of 28.0569 on 1 procs for 1099 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 = -19.7272795259 -19.7275915006 -19.7275915006 Force two-norm initial, final = 0.110817 1.93e-07 Force max component initial, final = 0.0892263 4.1525e-08 Final line search alpha, max atom move = 0.5 2.07625e-08 Iterations, force evaluations = 1099 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.45 | 27.45 | 27.45 | 0.0 | 97.84 Neigh | 0.062889 | 0.062889 | 0.062889 | 0.0 | 0.22 Comm | 0.17301 | 0.17301 | 0.17301 | 0.0 | 0.62 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.0021911 | 0.0021911 | 0.0021911 | 0.0 | 0.01 Other | | 0.3689 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134985 ave 134985 max 134985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134985 Ave neighs/atom = 1163.66 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 : 1072099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072099 -19.721027 -19.721027 7.875856 -7.1622138 10.056274 20.733508 -19.721027 0 1072100 -19.721044 -19.721044 -5.1414675 -8.1873633 -3.3143377 -3.9227016 -19.721044 0 1072200 -19.721316 -19.721316 -0.082015114 -0.058865589 0.012458536 -0.19963829 -19.721316 0 1072300 -19.721317 -19.721317 -0.098541784 -0.048112753 -0.10658926 -0.14092334 -19.721317 0 1072400 -19.721317 -19.721317 -0.062095211 -0.094090211 -0.1262911 0.034095679 -19.721317 0 1072500 -19.721319 -19.721319 -0.0030052093 -0.045100353 0.023294124 0.012790601 -19.721319 0 1072600 -19.721319 -19.721319 0.00025792506 -0.0008804606 0.0044945417 -0.0028403059 -19.721319 0 1072700 -19.721319 -19.721319 0.0010351844 0.0014567222 0.001006295 0.00064253598 -19.721319 0 1072800 -19.721319 -19.721319 5.5214618e-05 7.5540734e-05 2.1013487e-05 6.9089632e-05 -19.721319 0 1072900 -19.721319 -19.721319 9.2742085e-06 1.3752884e-05 1.3853358e-06 1.2684406e-05 -19.721319 0 1073000 -19.721319 -19.721319 -2.6329467e-06 -2.8492371e-06 -3.1574951e-06 -1.8921079e-06 -19.721319 0 1073014 -19.721319 -19.721319 -1.6698269e-06 -7.4044768e-07 -3.1060697e-06 -1.1629633e-06 -19.721319 0 Loop time of 21.2217 on 1 procs for 915 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7210265786 -19.7213185333 -19.7213185333 Force two-norm initial, final = 0.102596 1.4293e-08 Force max component initial, final = 0.0869175 1.30227e-08 Final line search alpha, max atom move = 1 1.30227e-08 Iterations, force evaluations = 915 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.674 | 20.674 | 20.674 | 0.0 | 97.42 Neigh | 0.070074 | 0.070074 | 0.070074 | 0.0 | 0.33 Comm | 0.13866 | 0.13866 | 0.13866 | 0.0 | 0.65 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.002054 | 0.002054 | 0.002054 | 0.0 | 0.01 Other | | 0.336 | | | 1.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134977 ave 134977 max 134977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134977 Ave neighs/atom = 1163.59 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 : 1073014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073014 -19.71579 -19.71579 6.7203925 -5.2998755 7.7903074 17.670746 -19.71579 0 1073100 -19.715999 -19.715999 -0.11596458 -0.41257798 -0.26976013 0.33444436 -19.715999 0 1073200 -19.716001 -19.716001 0.16777017 0.28193824 0.16657292 0.054799339 -19.716001 0 1073300 -19.716002 -19.716002 0.030686158 0.082072248 -0.081040405 0.091026632 -19.716002 0 1073400 -19.716003 -19.716003 0.0053544215 0.042941878 -0.023786684 -0.0030919295 -19.716003 0 1073500 -19.716003 -19.716003 -0.00070863316 -6.2848409e-05 -0.0019350085 -0.00012804252 -19.716003 0 1073600 -19.716003 -19.716003 -5.8040836e-05 0.001342285 -0.003577837 0.0020614295 -19.716003 0 1073648 -19.716003 -19.716003 5.206991e-06 5.0583461e-05 -2.4713319e-05 -1.0249169e-05 -19.716003 0 Loop time of 14.7816 on 1 procs for 634 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7157901012 -19.7160028149 -19.7160028149 Force two-norm initial, final = 0.0852198 2.82309e-07 Force max component initial, final = 0.0740936 2.12154e-07 Final line search alpha, max atom move = 1 2.12154e-07 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.461 | 14.461 | 14.461 | 0.0 | 97.83 Neigh | 0.051783 | 0.051783 | 0.051783 | 0.0 | 0.35 Comm | 0.079661 | 0.079661 | 0.079661 | 0.0 | 0.54 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0014687 | 0.0014687 | 0.0014687 | 0.0 | 0.01 Other | | 0.1877 | | | 1.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134996 ave 134996 max 134996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134996 Ave neighs/atom = 1163.76 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 : 1073648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073648 -19.711955 -19.711955 4.9105749 -3.6625049 5.3936905 13.000539 -19.711955 0 1073700 -19.712071 -19.712071 0.057813092 0.56026129 -0.63958298 0.25276097 -19.712071 0 1073800 -19.712074 -19.712074 -0.010746237 -0.02092034 0.0063302533 -0.017648623 -19.712074 0 1073900 -19.712075 -19.712075 -0.0093893113 0.0023733191 -0.025505175 -0.0050360781 -19.712075 0 1074000 -19.712075 -19.712075 -0.0007295049 -0.0034175399 0.0033962964 -0.0021672712 -19.712075 0 1074100 -19.712075 -19.712075 0.00046351383 -0.0013880605 0.00098838715 0.0017902149 -19.712075 0 1074200 -19.712075 -19.712075 -0.00058462074 -0.0011349872 -0.00025520662 -0.00036366838 -19.712075 0 1074300 -19.712075 -19.712075 -7.8422429e-05 -6.4855871e-05 -3.5263313e-05 -0.0001351481 -19.712075 0 1074380 -19.712075 -19.712075 -1.2810575e-05 5.3751023e-06 -5.4220348e-05 1.0413522e-05 -19.712075 0 Loop time of 18.0948 on 1 procs for 732 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7119550542 -19.7120745982 -19.7120745982 Force two-norm initial, final = 0.0619514 2.75983e-07 Force max component initial, final = 0.0545214 2.27413e-07 Final line search alpha, max atom move = 0.5 1.13707e-07 Iterations, force evaluations = 732 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.657 | 17.657 | 17.657 | 0.0 | 97.58 Neigh | 0.040123 | 0.040123 | 0.040123 | 0.0 | 0.22 Comm | 0.12485 | 0.12485 | 0.12485 | 0.0 | 0.69 Output | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.00 Modify | 0.0017319 | 0.0017319 | 0.0017319 | 0.0 | 0.01 Other | | 0.2705 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134891 ave 134891 max 134891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134891 Ave neighs/atom = 1162.85 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 : 1074380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074380 -19.709716 -19.709716 2.9390059 -1.9967977 3.0798641 7.7339513 -19.709716 0 1074400 -19.709756 -19.709756 -0.068540617 -0.093218547 0.061190904 -0.17359421 -19.709756 0 1074500 -19.709761 -19.709761 -0.084547249 -0.22574028 -0.01192379 -0.015977673 -19.709761 0 1074600 -19.709762 -19.709762 -0.019277512 -0.14553869 -0.058522311 0.14622847 -19.709762 0 1074700 -19.709762 -19.709762 0.031187657 0.027435288 -0.00047211619 0.0665998 -19.709762 0 1074800 -19.709762 -19.709762 0.053043006 0.015934348 0.021703518 0.12149115 -19.709762 0 1074900 -19.709762 -19.709762 0.0092368161 0.0011753354 0.0081685154 0.018366597 -19.709762 0 1075000 -19.709762 -19.709762 0.0027462048 0.0016416305 0.0034254063 0.0031715775 -19.709762 0 1075100 -19.709762 -19.709762 -0.00022450964 0.00068791043 0.00050361903 -0.0018650584 -19.709762 0 1075200 -19.709762 -19.709762 0.00087406956 0.00064127403 0.00071124958 0.0012696851 -19.709762 0 1075300 -19.709762 -19.709762 -2.1964108e-05 -0.00020512393 -0.00015757787 0.00029680948 -19.709762 0 1075342 -19.709762 -19.709762 0.00013824666 6.4225448e-05 7.8119918e-05 0.00027239461 -19.709762 0 Loop time of 23.3261 on 1 procs for 962 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7097159579 -19.7097623747 -19.7097623747 Force two-norm initial, final = 0.036528 1.22961e-06 Force max component initial, final = 0.032439 1.14251e-06 Final line search alpha, max atom move = 1 1.14251e-06 Iterations, force evaluations = 962 1923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.764 | 22.764 | 22.764 | 0.0 | 97.59 Neigh | 0.019939 | 0.019939 | 0.019939 | 0.0 | 0.09 Comm | 0.16172 | 0.16172 | 0.16172 | 0.0 | 0.69 Output | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.00 Modify | 0.0024254 | 0.0024254 | 0.0024254 | 0.0 | 0.01 Other | | 0.378 | | | 1.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134799 ave 134799 max 134799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134799 Ave neighs/atom = 1162.06 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 : 1075342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075342 -19.709161 -19.709161 0.75082627 -0.48978692 0.78949143 1.9527743 -19.709161 0 1075400 -19.70917 -19.70917 0.067011441 0.21007442 -0.056619148 0.047579052 -19.70917 0 1075500 -19.709171 -19.709171 0.024754687 0.10425958 0.08079489 -0.11079041 -19.709171 0 1075600 -19.709171 -19.709171 -0.0030973704 -0.040137808 0.04259035 -0.011744653 -19.709171 0 1075700 -19.709171 -19.709171 0.0081517173 0.014820133 0.014644635 -0.005009617 -19.709171 0 1075800 -19.709171 -19.709171 -0.017567403 -0.010607968 -0.013627719 -0.028466523 -19.709171 0 1075900 -19.709171 -19.709171 -0.0012801985 -0.00026971301 -0.00077484308 -0.0027960394 -19.709171 0 1076000 -19.709171 -19.709171 -0.00022274632 0.0039389018 0.0020812258 -0.0066883666 -19.709171 0 1076100 -19.709171 -19.709171 3.1175879e-05 -3.4159921e-05 0.00011524923 1.2438325e-05 -19.709171 0 1076200 -19.709171 -19.709171 4.9215984e-06 0.00011598401 3.1694551e-06 -0.00010438867 -19.709171 0 1076300 -19.709171 -19.709171 -1.1098887e-05 2.3425349e-05 -4.5824803e-05 -1.0897206e-05 -19.709171 0 1076400 -19.709171 -19.709171 -3.4384271e-06 -3.3271708e-06 -3.6385554e-06 -3.3495553e-06 -19.709171 0 1076448 -19.709171 -19.709171 -9.2944176e-07 -4.1823404e-06 -3.6493831e-06 5.0433983e-06 -19.709171 0 Loop time of 27.2943 on 1 procs for 1106 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7091611082 -19.7091708725 -19.7091708725 Force two-norm initial, final = 0.00957303 3.16322e-08 Force max component initial, final = 0.00819132 2.11555e-08 Final line search alpha, max atom move = 1 2.11555e-08 Iterations, force evaluations = 1106 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.623 | 26.623 | 26.623 | 0.0 | 97.54 Neigh | 0.013619 | 0.013619 | 0.013619 | 0.0 | 0.05 Comm | 0.17405 | 0.17405 | 0.17405 | 0.0 | 0.64 Output | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.00 Modify | 0.01895 | 0.01895 | 0.01895 | 0.0 | 0.07 Other | | 0.4642 | | | 1.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134760 ave 134760 max 134760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134760 Ave neighs/atom = 1161.72 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 : 1076448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076448 -19.710307 -19.710307 -1.3393681 1.0250295 -1.3977 -3.6454337 -19.710307 0 1076500 -19.710322 -19.710322 -0.065045352 0.011919446 -0.40824394 0.20118843 -19.710322 0 1076600 -19.710323 -19.710323 -0.0016260062 0.0011563218 0.054143114 -0.060177455 -19.710323 0 1076700 -19.710323 -19.710323 -0.0030706692 -0.0043308325 -0.0011651871 -0.003715988 -19.710323 0 1076800 -19.710323 -19.710323 -0.00014652956 0.0015978876 -0.0019276551 -0.00010982122 -19.710323 0 1076900 -19.710323 -19.710323 -0.00068998405 -0.00042019784 0.00018290548 -0.0018326598 -19.710323 0 1077000 -19.710323 -19.710323 0.0012901596 0.0012623796 0.0012403259 0.0013677735 -19.710323 0 1077100 -19.710323 -19.710323 -8.5097159e-06 -3.9425012e-05 -1.0768957e-05 2.4664821e-05 -19.710323 0 1077154 -19.710323 -19.710323 -2.5944922e-10 -3.1689411e-09 2.2387388e-09 1.5185464e-10 -19.710323 0 Loop time of 16.0546 on 1 procs for 706 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 = -19.7103065197 -19.7103229057 -19.7103229057 Force two-norm initial, final = 0.0173749 4.19871e-09 Force max component initial, final = 0.0152919 7.50471e-10 Final line search alpha, max atom move = 0.5 3.75235e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.662 | 15.662 | 15.662 | 0.0 | 97.56 Neigh | 0.013112 | 0.013112 | 0.013112 | 0.0 | 0.08 Comm | 0.13679 | 0.13679 | 0.13679 | 0.0 | 0.85 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.0017898 | 0.0017898 | 0.0017898 | 0.0 | 0.01 Other | | 0.2401 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134887 ave 134887 max 134887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134887 Ave neighs/atom = 1162.82 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 : 1077154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077154 -19.713108 -19.713108 -3.37271 2.4936468 -3.5784874 -9.0332895 -19.713108 0 1077200 -19.71317 -19.71317 0.0040946675 0.046395274 0.0028606267 -0.036971898 -19.71317 0 1077300 -19.713172 -19.713172 -0.085952451 -0.046073108 -0.013729939 -0.19805431 -19.713172 0 1077400 -19.713172 -19.713172 -0.011787324 -0.030890352 0.006640462 -0.011112083 -19.713172 0 1077500 -19.713172 -19.713172 -0.0083874252 -0.0054409982 -0.020614364 0.00089308638 -19.713172 0 1077600 -19.713172 -19.713172 0.008381285 0.0072333478 0.0044833319 0.013427175 -19.713172 0 1077700 -19.713172 -19.713172 -0.00054496891 -0.00025637864 -0.00047240624 -0.00090612186 -19.713172 0 1077800 -19.713172 -19.713172 5.4113164e-05 2.6401843e-05 3.9064812e-05 9.6872837e-05 -19.713172 0 1077860 -19.713172 -19.713172 5.7676328e-09 -2.5097537e-07 3.3756331e-07 -6.928504e-08 -19.713172 0 Loop time of 14.4946 on 1 procs for 706 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 = -19.7131083409 -19.7131724252 -19.7131724252 Force two-norm initial, final = 0.0427672 7.49201e-08 Force max component initial, final = 0.0378913 1.52134e-08 Final line search alpha, max atom move = 0.5 7.60668e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.148 | 14.148 | 14.148 | 0.0 | 97.61 Neigh | 0.024926 | 0.024926 | 0.024926 | 0.0 | 0.17 Comm | 0.10204 | 0.10204 | 0.10204 | 0.0 | 0.70 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0017102 | 0.0017102 | 0.0017102 | 0.0 | 0.01 Other | | 0.2176 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134907 ave 134907 max 134907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134907 Ave neighs/atom = 1162.99 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 : 1077860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077860 -19.71744 -19.71744 -5.2144137 3.9025015 -5.7206144 -13.825128 -19.71744 0 1077900 -19.717574 -19.717574 -0.17566878 -0.15677729 -0.23932358 -0.13090545 -19.717574 0 1078000 -19.717582 -19.717582 -0.10774261 -0.14873797 -0.039277806 -0.13521206 -19.717582 0 1078100 -19.717582 -19.717582 0.041279865 0.16882446 0.0019633994 -0.046948264 -19.717582 0 1078200 -19.717582 -19.717582 -0.072575095 -0.14976179 -0.076571838 0.0086083381 -19.717582 0 1078300 -19.717582 -19.717582 -0.037257697 -0.05301577 0.016679722 -0.075437044 -19.717582 0 1078400 -19.717582 -19.717582 -0.0011795715 0.0049651069 0.0036393222 -0.012143144 -19.717582 0 1078500 -19.717582 -19.717582 0.00031612861 0.003408474 -0.00048698221 -0.001973106 -19.717582 0 1078600 -19.717582 -19.717582 -0.00077333319 -0.00046954135 -0.00070146246 -0.0011489958 -19.717582 0 1078700 -19.717582 -19.717582 -1.6711562e-05 -1.3876237e-05 -9.8168554e-06 -2.6441593e-05 -19.717582 0 1078800 -19.717582 -19.717582 -1.4438871e-06 1.6922351e-07 1.1484961e-06 -5.6493808e-06 -19.717582 0 1078900 -19.717582 -19.717582 -3.8628673e-09 9.8812367e-09 7.19e-10 -2.2188839e-08 -19.717582 0 1078998 -19.717582 -19.717582 8.4063599e-09 1.5550184e-08 1.0856143e-08 -1.1872476e-09 -19.717582 0 Loop time of 25.7348 on 1 procs for 1138 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7174400493 -19.7175824465 -19.7175824465 Force two-norm initial, final = 0.0658363 8.18246e-11 Force max component initial, final = 0.0579855 6.52068e-11 Final line search alpha, max atom move = 1 6.52068e-11 Iterations, force evaluations = 1138 2273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.025 | 25.025 | 25.025 | 0.0 | 97.24 Neigh | 0.085795 | 0.085795 | 0.085795 | 0.0 | 0.33 Comm | 0.23704 | 0.23704 | 0.23704 | 0.0 | 0.92 Output | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.00 Modify | 0.0027969 | 0.0027969 | 0.0027969 | 0.0 | 0.01 Other | | 0.3841 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134978 ave 134978 max 134978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134978 Ave neighs/atom = 1163.6 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 : 1078998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078998 -19.723044 -19.723044 -6.6249989 5.4303944 -7.774397 -17.530994 -19.723044 0 1079000 -19.723057 -19.723057 -1.6814846 -2.193777 -2.2133975 -0.63727944 -19.723057 0 1079100 -19.723271 -19.723271 0.51516919 0.6806451 -0.1159666 0.98082908 -19.723271 0 1079200 -19.723273 -19.723273 -0.058191845 -0.19876363 -0.048481906 0.07267 -19.723273 0 1079300 -19.723273 -19.723273 -0.031149248 -0.048606665 -0.014850197 -0.029990882 -19.723273 0 1079400 -19.723273 -19.723273 0.0021815711 -0.0021104297 -0.00040763199 0.009062775 -19.723273 0 1079500 -19.723273 -19.723273 0.00012026714 -0.00011041723 6.4392556e-05 0.00040682609 -19.723273 0 1079574 -19.723273 -19.723273 -3.7010969e-06 5.0327729e-06 -1.4133631e-05 -2.0024324e-06 -19.723273 0 Loop time of 13.5814 on 1 procs for 576 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 = -19.7230436179 -19.723272835 -19.723272835 Force two-norm initial, final = 0.084802 1.08357e-07 Force max component initial, final = 0.0735174 5.92622e-08 Final line search alpha, max atom move = 0.5 2.96311e-08 Iterations, force evaluations = 576 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.156 | 13.156 | 13.156 | 0.0 | 96.87 Neigh | 0.10826 | 0.10826 | 0.10826 | 0.0 | 0.80 Comm | 0.099248 | 0.099248 | 0.099248 | 0.0 | 0.73 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.0015254 | 0.0015254 | 0.0015254 | 0.0 | 0.01 Other | | 0.2163 | | | 1.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134934 ave 134934 max 134934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134934 Ave neighs/atom = 1163.22 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 : 1079574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079574 -19.729434 -19.729434 -7.3968056 7.1214032 -9.7121101 -19.59971 -19.729434 0 1079600 -19.729693 -19.729693 -0.0023356134 3.8310129 -2.2291565 -1.6088633 -19.729693 0 1079700 -19.729717 -19.729717 -0.54883053 -0.28962969 -0.7724676 -0.58439431 -19.729717 0 1079800 -19.72972 -19.72972 -0.2530897 -0.19293471 -0.33801194 -0.22832246 -19.72972 0 1079900 -19.729722 -19.729722 0.097499926 0.24613869 0.060379512 -0.014018422 -19.729722 0 1080000 -19.729724 -19.729724 -0.031143299 -0.011732784 -0.020224736 -0.061472377 -19.729724 0 1080100 -19.729724 -19.729724 -0.014921603 -0.0034796294 -0.025852346 -0.015432833 -19.729724 0 1080200 -19.729724 -19.729724 -0.0036678958 0.0064162479 -0.016915755 -0.00050417975 -19.729724 0 1080300 -19.729724 -19.729724 -0.031248924 -0.043941257 -0.011262146 -0.038543368 -19.729724 0 1080400 -19.729724 -19.729724 -0.0027473336 0.0022134609 -0.00061177841 -0.0098436834 -19.729724 0 1080500 -19.729724 -19.729724 -0.0039156584 -0.0076432399 -0.004172889 6.9153771e-05 -19.729724 0 1080600 -19.729724 -19.729724 0.00078061717 0.0032962875 0.00081413667 -0.0017685726 -19.729724 0 1080624 -19.729724 -19.729724 -0.00013545733 0.00021905023 0.00021141561 -0.00083683783 -19.729724 0 Loop time of 24.0213 on 1 procs for 1050 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7294341114 -19.7297241315 -19.7297241315 Force two-norm initial, final = 0.0977758 5.12608e-06 Force max component initial, final = 0.0821767 3.50883e-06 Final line search alpha, max atom move = 1 3.50883e-06 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.498 | 22.498 | 22.498 | 0.0 | 93.66 Neigh | 0.050659 | 0.050659 | 0.050659 | 0.0 | 0.21 Comm | 0.35364 | 0.35364 | 0.35364 | 0.0 | 1.47 Output | 0.016728 | 0.016728 | 0.016728 | 0.0 | 0.07 Modify | 0.090632 | 0.090632 | 0.090632 | 0.0 | 0.38 Other | | 1.011 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134948 ave 134948 max 134948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134948 Ave neighs/atom = 1163.34 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 : 1080624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080624 -19.735782 -19.735782 -7.2111937 8.8961964 -11.440116 -19.089662 -19.735782 0 1080700 -19.73606 -19.73606 0.12752196 0.16384031 0.089184364 0.1295412 -19.73606 0 1080800 -19.736065 -19.736065 0.058598125 -0.025188599 0.17609628 0.024886693 -19.736065 0 1080900 -19.736065 -19.736065 0.017021751 0.018194852 -0.006167132 0.039037533 -19.736065 0 1081000 -19.736065 -19.736065 0.029345278 0.0034303477 0.054689023 0.029916462 -19.736065 0 1081100 -19.736065 -19.736065 -0.0004315609 -0.0011683813 3.5319093e-05 -0.00016162053 -19.736065 0 1081200 -19.736065 -19.736065 -1.3835761e-06 -2.0388438e-05 2.3169935e-05 -6.9322256e-06 -19.736065 0 1081300 -19.736065 -19.736065 -6.5809116e-08 -3.792259e-07 -9.877538e-07 1.1695523e-06 -19.736065 0 1081400 -19.736065 -19.736065 -3.2324991e-07 -9.3663482e-07 -5.7531295e-07 5.4219802e-07 -19.736065 0 1081456 -19.736065 -19.736065 -6.2446088e-08 -7.559356e-08 -5.5986227e-08 -5.5758477e-08 -19.736065 0 Loop time of 16.6612 on 1 procs for 832 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7357824979 -19.736064838 -19.736064838 Force two-norm initial, final = 0.101696 4.97763e-10 Force max component initial, final = 0.080021 3.16749e-10 Final line search alpha, max atom move = 1 3.16749e-10 Iterations, force evaluations = 832 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.245 | 16.245 | 16.245 | 0.0 | 97.51 Neigh | 0.079036 | 0.079036 | 0.079036 | 0.0 | 0.47 Comm | 0.09468 | 0.09468 | 0.09468 | 0.0 | 0.57 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.00 Modify | 0.0015047 | 0.0015047 | 0.0015047 | 0.0 | 0.01 Other | | 0.2402 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135008 ave 135008 max 135008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135008 Ave neighs/atom = 1163.86 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 : 1081456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081456 -19.740799 -19.740799 -5.5666423 10.760884 -12.670282 -14.79053 -19.740799 0 1081500 -19.740979 -19.740979 0.44042586 1.0185904 0.34050471 -0.037817478 -19.740979 0 1081600 -19.740984 -19.740984 -0.057898228 0.077209921 0.026969701 -0.27787431 -19.740984 0 1081700 -19.740985 -19.740985 0.1283865 0.040291692 0.14147626 0.20339155 -19.740985 0 1081800 -19.740985 -19.740985 -0.0085278321 0.0030635963 -0.067858879 0.039211786 -19.740985 0 1081900 -19.740985 -19.740985 4.4626963e-05 -0.002517798 0.00091707404 0.0017346049 -19.740985 0 1082000 -19.740985 -19.740985 -0.0015093764 -0.001203301 -0.0029408593 -0.00038396892 -19.740985 0 1082100 -19.740985 -19.740985 9.8460554e-05 -0.00052620499 0.0018045208 -0.00098293412 -19.740985 0 1082200 -19.740985 -19.740985 -0.00058403143 -0.0012308658 -0.0018268384 0.0013056099 -19.740985 0 1082300 -19.740985 -19.740985 -0.00010290946 -0.00010962568 -0.00010750615 -9.1596554e-05 -19.740985 0 1082315 -19.740985 -19.740985 2.6214555e-05 2.1440227e-05 2.2635022e-05 3.4568417e-05 -19.740985 0 Loop time of 17.1025 on 1 procs for 859 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7407988161 -19.7409854829 -19.7409854829 Force two-norm initial, final = 0.0941063 1.96589e-07 Force max component initial, final = 0.061987 1.44883e-07 Final line search alpha, max atom move = 1 1.44883e-07 Iterations, force evaluations = 859 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.729 | 16.729 | 16.729 | 0.0 | 97.82 Neigh | 0.028487 | 0.028487 | 0.028487 | 0.0 | 0.17 Comm | 0.094525 | 0.094525 | 0.094525 | 0.0 | 0.55 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.0014763 | 0.0014763 | 0.0014763 | 0.0 | 0.01 Other | | 0.2486 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135109 ave 135109 max 135109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135109 Ave neighs/atom = 1164.73 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 : 1082315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082315 -19.742788 -19.742788 -2.1190443 12.38867 -13.128584 -5.6172188 -19.742788 0 1082400 -19.742857 -19.742857 -0.4708259 -0.48990439 -0.6249293 -0.297644 -19.742857 0 1082500 -19.74286 -19.74286 0.017984795 0.013802719 -0.32907766 0.36922932 -19.74286 0 1082600 -19.74286 -19.74286 0.075016287 0.044734357 0.057347218 0.12296729 -19.74286 0 1082700 -19.742861 -19.742861 -0.012110323 -0.00084321202 0.030848331 -0.066336088 -19.742861 0 1082800 -19.742861 -19.742861 -0.0019698549 -0.001608468 -0.0035206356 -0.000780461 -19.742861 0 1082900 -19.742861 -19.742861 -0.0002014172 -0.0003619449 -0.00017192355 -7.0383141e-05 -19.742861 0 1083000 -19.742861 -19.742861 0.00039812707 0.0015342532 -0.0021417273 0.0018018553 -19.742861 0 1083022 -19.742861 -19.742861 6.3049397e-05 5.9343471e-05 6.8060436e-05 6.1744283e-05 -19.742861 0 Loop time of 14.1187 on 1 procs for 707 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7427882965 -19.7428605889 -19.7428605889 Force two-norm initial, final = 0.0795557 7.16289e-07 Force max component initial, final = 0.0550133 2.85252e-07 Final line search alpha, max atom move = 0.5 1.42626e-07 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.799 | 13.799 | 13.799 | 0.0 | 97.73 Neigh | 0.036011 | 0.036011 | 0.036011 | 0.0 | 0.26 Comm | 0.078031 | 0.078031 | 0.078031 | 0.0 | 0.55 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.00 Modify | 0.0012231 | 0.0012231 | 0.0012231 | 0.0 | 0.01 Other | | 0.2045 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135110 ave 135110 max 135110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135110 Ave neighs/atom = 1164.74 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 : 1083022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083022 -19.740084 -19.740084 3.2077683 13.456509 -12.511208 8.6780046 -19.740084 0 1083100 -19.740209 -19.740209 0.25439783 -0.010857058 0.28076127 0.49328929 -19.740209 0 1083200 -19.740213 -19.740213 -0.042136093 -0.0041376813 -0.1112006 -0.011069994 -19.740213 0 1083300 -19.740214 -19.740214 0.0052115063 -0.087260737 0.044667026 0.05822823 -19.740214 0 1083400 -19.740214 -19.740214 0.017557493 0.0060872991 0.030238329 0.01634685 -19.740214 0 1083500 -19.740214 -19.740214 0.0001915674 0.0054881311 -0.0011136734 -0.0037997555 -19.740214 0 1083600 -19.740214 -19.740214 0.0007496054 0.00096033065 0.0005669393 0.00072154626 -19.740214 0 1083700 -19.740214 -19.740214 -5.0859242e-05 0.00044758374 -0.00063814628 3.7984808e-05 -19.740214 0 1083728 -19.740214 -19.740214 -3.5030547e-08 -3.7012543e-07 8.8607658e-08 1.7642613e-07 -19.740214 0 Loop time of 14.0309 on 1 procs for 706 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 = -19.7400841671 -19.7402137943 -19.7402137943 Force two-norm initial, final = 0.0858276 9.41537e-08 Force max component initial, final = 0.0563841 1.70497e-08 Final line search alpha, max atom move = 0.5 8.52486e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.701 | 13.701 | 13.701 | 0.0 | 97.65 Neigh | 0.041358 | 0.041358 | 0.041358 | 0.0 | 0.29 Comm | 0.0807 | 0.0807 | 0.0807 | 0.0 | 0.58 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0013354 | 0.0013354 | 0.0013354 | 0.0 | 0.01 Other | | 0.2061 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135135 ave 135135 max 135135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135135 Ave neighs/atom = 1164.96 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 : 1083728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083728 -19.731875 -19.731875 9.6912716 13.4709 -10.811839 26.414754 -19.731875 0 1083800 -19.732398 -19.732398 0.094008663 0.65122863 -0.63083461 0.26163196 -19.732398 0 1083900 -19.732416 -19.732416 -0.040461766 -0.43906929 0.21472896 0.10295503 -19.732416 0 1084000 -19.732417 -19.732417 -0.0067427351 -0.010918079 0.021416382 -0.030726509 -19.732417 0 1084100 -19.732418 -19.732418 -0.0067190789 -0.00077332937 -0.0086619353 -0.010721972 -19.732418 0 1084200 -19.732418 -19.732418 0.0010720655 0.0029247594 -0.0013880727 0.0016795098 -19.732418 0 1084300 -19.732418 -19.732418 -0.00079814226 0.00091187228 -0.00085063893 -0.0024556601 -19.732418 0 1084400 -19.732418 -19.732418 0.00040455543 -0.00039009861 0.00076423293 0.00083953198 -19.732418 0 1084460 -19.732418 -19.732418 -1.5860774e-06 -6.765612e-06 -1.0700429e-05 1.2707809e-05 -19.732418 0 Loop time of 13.6685 on 1 procs for 732 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 = -19.7318754192 -19.7324175617 -19.7324175617 Force two-norm initial, final = 0.134357 1.57895e-07 Force max component initial, final = 0.110689 5.32469e-08 Final line search alpha, max atom move = 0.5 2.66235e-08 Iterations, force evaluations = 732 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.308 | 13.308 | 13.308 | 0.0 | 97.36 Neigh | 0.078269 | 0.078269 | 0.078269 | 0.0 | 0.57 Comm | 0.081028 | 0.081028 | 0.081028 | 0.0 | 0.59 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0012839 | 0.0012839 | 0.0012839 | 0.0 | 0.01 Other | | 0.2001 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134935 ave 134935 max 134935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134935 Ave neighs/atom = 1163.23 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1084460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084460 -19.718843 -19.718843 15.830434 12.043573 -8.3917927 43.839522 -19.718843 0 1084500 -19.720017 -19.720017 0.17719071 -0.14016337 0.27313826 0.39859724 -19.720017 0 1084600 -19.720092 -19.720092 0.11732717 0.022574829 0.14740991 0.18199678 -19.720092 0 1084700 -19.720095 -19.720095 0.18189849 0.19823051 0.17530957 0.1721554 -19.720095 0 1084800 -19.720095 -19.720095 -0.0039727797 0.023150996 -0.028299966 -0.0067693694 -19.720095 0 1084900 -19.720095 -19.720095 0.0050502073 0.0041973411 0.0023080648 0.0086452161 -19.720095 0 1085000 -19.720095 -19.720095 -0.0017429055 -0.0060326076 -0.0010129411 0.0018168321 -19.720095 0 1085100 -19.720095 -19.720095 -0.0016762886 -0.0016352959 -0.0013166288 -0.0020769411 -19.720095 0 1085200 -19.720095 -19.720095 -0.0005893468 0.00064596669 0.00083769766 -0.0032517048 -19.720095 0 1085274 -19.720095 -19.720095 -1.0451702e-05 -5.4621432e-06 -5.7403223e-06 -2.015264e-05 -19.720095 0 Loop time of 14.1395 on 1 procs for 814 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7188430654 -19.7200947789 -19.7200947789 Force two-norm initial, final = 0.197258 1.42496e-07 Force max component initial, final = 0.183752 8.44596e-08 Final line search alpha, max atom move = 1 8.44596e-08 Iterations, force evaluations = 814 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.734 | 13.734 | 13.734 | 0.0 | 97.13 Neigh | 0.10827 | 0.10827 | 0.10827 | 0.0 | 0.77 Comm | 0.087454 | 0.087454 | 0.087454 | 0.0 | 0.62 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0014091 | 0.0014091 | 0.0014091 | 0.0 | 0.01 Other | | 0.2077 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134862 ave 134862 max 134862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134862 Ave neighs/atom = 1162.6 Neighbor list builds = 49 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085274 -19.702858 -19.702858 20.214571 9.4324 -5.8800421 57.091355 -19.702858 0 1085300 -19.704575 -19.704575 -0.054874725 -0.91203472 3.0218364 -2.2744259 -19.704575 0 1085400 -19.704785 -19.704785 -0.3044272 0.48191873 -0.1377101 -1.2574902 -19.704785 0 1085500 -19.704802 -19.704802 -0.0070420231 0.07523825 -0.24804172 0.1516774 -19.704802 0 1085600 -19.704805 -19.704805 -0.46215673 -0.33451785 -0.26346734 -0.788485 -19.704805 0 1085700 -19.704807 -19.704807 -0.012439902 0.070373658 -0.0046395937 -0.10305377 -19.704807 0 1085800 -19.704807 -19.704807 0.0047227816 0.0015886433 0.014680028 -0.0021003269 -19.704807 0 1085900 -19.704807 -19.704807 0.000185959 -0.007188885 0.013202664 -0.0054559017 -19.704807 0 1086000 -19.704807 -19.704807 0.0039645806 0.0083919782 0.0015494787 0.0019522849 -19.704807 0 1086100 -19.704807 -19.704807 4.0116596e-05 -0.00012266666 2.649189e-05 0.00021652455 -19.704807 0 1086200 -19.704807 -19.704807 -5.9317138e-07 2.3032263e-06 6.4549638e-07 -4.7282368e-06 -19.704807 0 1086300 -19.704807 -19.704807 -6.8038332e-07 -7.4937926e-07 -1.1608357e-06 -1.3093503e-07 -19.704807 0 1086331 -19.704807 -19.704807 -4.1085187e-10 -8.0458016e-10 -1.7083288e-10 -2.5714256e-10 -19.704807 0 Loop time of 18.2048 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7028584642 -19.7048066834 -19.7048066834 Force two-norm initial, final = 0.248318 2.45201e-10 Force max component initial, final = 0.239395 6.50258e-11 Final line search alpha, max atom move = 0.5 3.25129e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.699 | 17.699 | 17.699 | 0.0 | 97.22 Neigh | 0.12481 | 0.12481 | 0.12481 | 0.0 | 0.69 Comm | 0.11107 | 0.11107 | 0.11107 | 0.0 | 0.61 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.00 Modify | 0.0018764 | 0.0018764 | 0.0018764 | 0.0 | 0.01 Other | | 0.2676 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134862 ave 134862 max 134862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134862 Ave neighs/atom = 1162.6 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 : 1086331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086331 -19.685966 -19.685966 22.296411 6.3088883 -3.7555994 64.335944 -19.685966 0 1086400 -19.688265 -19.688265 1.7614092 1.9248884 1.5780489 1.7812902 -19.688265 0 1086500 -19.688313 -19.688313 -0.22225598 -0.002884447 -0.35931561 -0.3045679 -19.688313 0 1086600 -19.688314 -19.688314 -0.023130771 -0.0031142933 -0.10811332 0.041835298 -19.688314 0 1086700 -19.688315 -19.688315 -0.013277982 -0.070634219 0.043409274 -0.012609001 -19.688315 0 1086800 -19.688315 -19.688315 0.032396925 0.014675503 0.073742766 0.0087725069 -19.688315 0 1086900 -19.688315 -19.688315 0.010276491 -0.0090605938 0.028595935 0.011294132 -19.688315 0 1087000 -19.688315 -19.688315 0.0045866909 0.0094138768 0.010051546 -0.0057053503 -19.688315 0 1087100 -19.688315 -19.688315 0.00022426783 0.00041783683 0.00015444666 0.00010052001 -19.688315 0 1087200 -19.688315 -19.688315 -5.528986e-05 -5.6816111e-05 -2.4972019e-05 -8.4081449e-05 -19.688315 0 1087259 -19.688315 -19.688315 -6.2858891e-05 -4.4997729e-05 -0.00011198595 -3.1592995e-05 -19.688315 0 Loop time of 16.1901 on 1 procs for 928 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.685965928 -19.6883148821 -19.6883148821 Force two-norm initial, final = 0.276518 5.24061e-07 Force max component initial, final = 0.269916 4.70112e-07 Final line search alpha, max atom move = 1 4.70112e-07 Iterations, force evaluations = 928 1853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.696 | 15.696 | 15.696 | 0.0 | 96.95 Neigh | 0.15488 | 0.15488 | 0.15488 | 0.0 | 0.96 Comm | 0.10048 | 0.10048 | 0.10048 | 0.0 | 0.62 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.001549 | 0.001549 | 0.001549 | 0.0 | 0.01 Other | | 0.2372 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134725 ave 134725 max 134725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134725 Ave neighs/atom = 1161.42 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 : 1087259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087259 -19.669637 -19.669637 22.338515 3.4160236 -2.2322918 65.831812 -19.669637 0 1087300 -19.671844 -19.671844 0.07132427 -0.73500201 0.070551075 0.87842375 -19.671844 0 1087400 -19.672016 -19.672016 -0.085575698 0.30402211 -0.45137644 -0.10937276 -19.672016 0 1087500 -19.67202 -19.67202 -0.18952739 -0.12625236 -0.67159132 0.2292615 -19.67202 0 1087600 -19.672022 -19.672022 0.1961726 0.12789309 0.13118667 0.32943804 -19.672022 0 1087700 -19.672025 -19.672025 0.013995912 -0.0028515849 0.018968003 0.025871316 -19.672025 0 1087800 -19.672025 -19.672025 0.023530088 0.041475895 -0.019089577 0.048203946 -19.672025 0 1087900 -19.672025 -19.672025 0.010730355 0.0095894393 0.021702689 0.00089893689 -19.672025 0 1088000 -19.672025 -19.672025 0.0019544816 -0.0067728087 0.0075118419 0.0051244116 -19.672025 0 1088100 -19.672025 -19.672025 0.0012130094 0.0016841928 0.0015450167 0.00040981855 -19.672025 0 1088200 -19.672025 -19.672025 0.00024392692 0.00037432595 0.00012893392 0.0002285209 -19.672025 0 1088300 -19.672025 -19.672025 5.7966222e-05 0.00010627008 2.146016e-05 4.6168423e-05 -19.672025 0 1088316 -19.672025 -19.672025 -1.2479734e-07 -2.7187465e-07 -2.1265981e-07 1.1014243e-07 -19.672025 0 Loop time of 18.3944 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6696371716 -19.6720248117 -19.6720248117 Force two-norm initial, final = 0.281712 3.5145e-08 Force max component initial, final = 0.276359 9.33232e-09 Final line search alpha, max atom move = 0.5 4.66616e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.864 | 17.864 | 17.864 | 0.0 | 97.12 Neigh | 0.14435 | 0.14435 | 0.14435 | 0.0 | 0.78 Comm | 0.11333 | 0.11333 | 0.11333 | 0.0 | 0.62 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.0018816 | 0.0018816 | 0.0018816 | 0.0 | 0.01 Other | | 0.2703 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134593 ave 134593 max 134593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134593 Ave neighs/atom = 1160.28 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 : 1088316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088316 -19.654657 -19.654657 21.011441 1.0382392 -1.2347399 63.230825 -19.654657 0 1088400 -19.656793 -19.656793 -2.1358515 -2.4795311 -0.19281564 -3.7352079 -19.656793 0 1088500 -19.65682 -19.65682 0.14044852 0.18955233 0.5198615 -0.28806827 -19.65682 0 1088600 -19.656821 -19.656821 -0.22900871 -0.18261223 -0.31602546 -0.18838842 -19.656821 0 1088700 -19.656825 -19.656825 0.011655567 0.049066483 -0.012887411 -0.0012123715 -19.656825 0 1088800 -19.656825 -19.656825 0.15125523 0.069708889 0.12566813 0.25838866 -19.656825 0 1088900 -19.656825 -19.656825 0.0057427209 -0.0095902901 0.026847614 -2.9161521e-05 -19.656825 0 1089000 -19.656825 -19.656825 -0.00019026774 0.00045370028 -0.00064250133 -0.00038200216 -19.656825 0 1089100 -19.656825 -19.656825 -0.00017145689 -0.00013319915 -0.00013284053 -0.00024833099 -19.656825 0 1089105 -19.656825 -19.656825 2.5191397e-05 3.8270156e-05 4.6139887e-05 -8.8358512e-06 -19.656825 0 Loop time of 13.7504 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6546566385 -19.6568251013 -19.6568251013 Force two-norm initial, final = 0.270187 2.74111e-07 Force max component initial, final = 0.265608 1.93925e-07 Final line search alpha, max atom move = 1 1.93925e-07 Iterations, force evaluations = 789 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.34 | 13.34 | 13.34 | 0.0 | 97.02 Neigh | 0.12044 | 0.12044 | 0.12044 | 0.0 | 0.88 Comm | 0.085689 | 0.085689 | 0.085689 | 0.0 | 0.62 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.00 Modify | 0.0013998 | 0.0013998 | 0.0013998 | 0.0 | 0.01 Other | | 0.2024 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134509 ave 134509 max 134509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134509 Ave neighs/atom = 1159.56 Neighbor list builds = 59 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1089105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089105 -19.641358 -19.641358 18.964036 -0.59444444 -0.62063034 58.107182 -19.641358 0 1089200 -19.643167 -19.643167 0.42401472 0.58290449 0.22109758 0.46804208 -19.643167 0 1089300 -19.643179 -19.643179 0.23595117 0.17110737 0.11203301 0.42471314 -19.643179 0 1089400 -19.643179 -19.643179 0.026150138 0.04770297 -0.014758686 0.045506129 -19.643179 0 1089500 -19.643179 -19.643179 0.0022211951 0.00078520155 0.0033186418 0.0025597421 -19.643179 0 1089600 -19.643179 -19.643179 -3.4878167e-05 1.5748876e-06 4.1536262e-05 -0.00014774565 -19.643179 0 1089700 -19.643179 -19.643179 -1.4000548e-06 6.6976261e-06 -1.023681e-05 -6.6098075e-07 -19.643179 0 1089800 -19.643179 -19.643179 6.3419105e-07 2.5779307e-07 1.6937575e-06 -4.8977447e-08 -19.643179 0 1089900 -19.643179 -19.643179 -2.325736e-09 2.6276115e-08 1.4596179e-08 -4.7849502e-08 -19.643179 0 1089991 -19.643179 -19.643179 -1.063915e-09 -1.0194865e-09 -1.6593844e-09 -5.12874e-10 -19.643179 0 Loop time of 15.4871 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6413576874 -19.6431790508 -19.6431790508 Force two-norm initial, final = 0.248271 8.8176e-12 Force max component initial, final = 0.244238 6.97843e-12 Final line search alpha, max atom move = 1 6.97843e-12 Iterations, force evaluations = 886 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.025 | 15.025 | 15.025 | 0.0 | 97.02 Neigh | 0.1349 | 0.1349 | 0.1349 | 0.0 | 0.87 Comm | 0.096908 | 0.096908 | 0.096908 | 0.0 | 0.63 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.0015588 | 0.0015588 | 0.0015588 | 0.0 | 0.01 Other | | 0.2282 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134467 ave 134467 max 134467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134467 Ave neighs/atom = 1159.2 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 : 1089991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089991 -19.629828 -19.629828 16.639192 -1.5535267 -0.25975796 51.730862 -19.629828 0 1090000 -19.630829 -19.630829 1.0914678 3.3949199 3.8081838 -3.9287004 -19.630829 0 1090100 -19.631251 -19.631251 -0.077980947 -1.2356063 0.27086298 0.73080048 -19.631251 0 1090200 -19.631271 -19.631271 0.010807218 0.022317891 0.0028082028 0.0072955612 -19.631271 0 1090300 -19.631271 -19.631271 0.011803367 0.040715184 -0.013074818 0.0077697359 -19.631271 0 1090400 -19.631271 -19.631271 0.0039992547 0.0076484598 0.008359554 -0.0040102496 -19.631271 0 1090500 -19.631271 -19.631271 0.0022612555 0.0022456047 0.00088160569 0.0036565562 -19.631271 0 1090600 -19.631271 -19.631271 0.001104137 0.0015008458 0.003132601 -0.0013210358 -19.631271 0 1090700 -19.631271 -19.631271 -0.00018457782 -0.0016216014 0.0054206298 -0.0043527619 -19.631271 0 1090800 -19.631271 -19.631271 -0.0021468152 -0.0032278017 -0.0011841126 -0.0020285312 -19.631271 0 1090822 -19.631271 -19.631271 -0.0015488823 -0.0015033763 -0.00091206825 -0.0022312022 -19.631271 0 Loop time of 14.438 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6298280126 -19.6312712253 -19.6312712253 Force two-norm initial, final = 0.221124 1.24331e-05 Force max component initial, final = 0.217564 9.38364e-06 Final line search alpha, max atom move = 1 9.38364e-06 Iterations, force evaluations = 831 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.984 | 13.984 | 13.984 | 0.0 | 96.85 Neigh | 0.14575 | 0.14575 | 0.14575 | 0.0 | 1.01 Comm | 0.092619 | 0.092619 | 0.092619 | 0.0 | 0.64 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0014722 | 0.0014722 | 0.0014722 | 0.0 | 0.01 Other | | 0.2141 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134390 ave 134390 max 134390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134390 Ave neighs/atom = 1158.53 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 : 1090822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090822 -19.63176 -19.63176 -0.60307628 -0.11769061 0.24190437 -1.9334426 -19.63176 0 1090900 -19.631763 -19.631763 0.040563291 0.029632406 0.033403765 0.058653703 -19.631763 0 1091000 -19.631763 -19.631763 0.00032565474 0.00095523411 0.00068802871 -0.00066629861 -19.631763 0 1091100 -19.631763 -19.631763 -6.172017e-05 -0.0005234149 -1.1430154e-05 0.00034968454 -19.631763 0 1091177 -19.631763 -19.631763 -3.3357923e-09 -3.6953521e-08 1.5157851e-07 -1.2463237e-07 -19.631763 0 Loop time of 6.09786 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6317603899 -19.6317627079 -19.6317627079 Force two-norm initial, final = 0.00833936 1.72211e-08 Force max component initial, final = 0.00813585 5.30871e-09 Final line search alpha, max atom move = 0.5 2.65435e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9676 | 5.9676 | 5.9676 | 0.0 | 97.86 Neigh | 0.0041909 | 0.0041909 | 0.0041909 | 0.0 | 0.07 Comm | 0.035506 | 0.035506 | 0.035506 | 0.0 | 0.58 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.01 Other | | 0.0898 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134394 ave 134394 max 134394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134394 Ave neighs/atom = 1158.57 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091177 -19.620523 -19.620523 14.136368 -2.161811 -0.028917968 44.599833 -19.620523 0 1091200 -19.621472 -19.621472 -0.41773655 -0.015905061 -0.75668492 -0.48061969 -19.621472 0 1091300 -19.621602 -19.621602 0.37578342 0.39791011 0.33974722 0.38969295 -19.621602 0 1091400 -19.621607 -19.621607 0.016126777 -0.033304467 -0.032268488 0.11395328 -19.621607 0 1091500 -19.621607 -19.621607 0.0047537405 0.010552671 0.016531694 -0.012823144 -19.621607 0 1091600 -19.621607 -19.621607 -0.00075809763 -0.0038210758 -0.0031597282 0.0047065111 -19.621607 0 1091700 -19.621607 -19.621607 0.00053028853 -0.0014287734 0.0011818061 0.001837833 -19.621607 0 1091800 -19.621607 -19.621607 0.00091729222 -0.00066008348 0.0015751591 0.001836801 -19.621607 0 1091872 -19.621607 -19.621607 0.00021536769 -2.43707e-05 -0.00047604119 0.001146515 -19.621607 0 Loop time of 12.0336 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6205228708 -19.6216073464 -19.6216073464 Force two-norm initial, final = 0.190813 5.31356e-06 Force max component initial, final = 0.18767 4.82436e-06 Final line search alpha, max atom move = 1 4.82436e-06 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.713 | 11.713 | 11.713 | 0.0 | 97.33 Neigh | 0.068631 | 0.068631 | 0.068631 | 0.0 | 0.57 Comm | 0.073156 | 0.073156 | 0.073156 | 0.0 | 0.61 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0011914 | 0.0011914 | 0.0011914 | 0.0 | 0.01 Other | | 0.1778 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134278 ave 134278 max 134278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134278 Ave neighs/atom = 1157.57 Neighbor list builds = 33 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091872 -19.612376 -19.612376 11.759571 -2.3023878 0.086625813 37.494475 -19.612376 0 1091900 -19.613089 -19.613089 2.3792728 7.3452642 3.1552707 -3.3627166 -19.613089 0 1092000 -19.613151 -19.613151 0.33990023 -0.44507128 0.78539692 0.67937506 -19.613151 0 1092100 -19.613152 -19.613152 -0.031568253 -0.043925759 -0.038493045 -0.012285957 -19.613152 0 1092200 -19.613152 -19.613152 -0.039158828 -0.11366181 -0.0040739382 0.00025926176 -19.613152 0 1092300 -19.613152 -19.613152 -0.0020386162 -0.004163311 -0.0025740057 0.00062146816 -19.613152 0 1092400 -19.613152 -19.613152 0.0012622841 0.0017128571 0.0022696456 -0.00019565043 -19.613152 0 1092500 -19.613152 -19.613152 -0.00031310948 -0.00033250871 -0.00017751286 -0.00042930686 -19.613152 0 1092566 -19.613152 -19.613152 -9.1860392e-05 -0.00011564152 -0.00018082403 2.0884368e-05 -19.613152 0 Loop time of 12.0106 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6123758459 -19.6131516947 -19.6131516947 Force two-norm initial, final = 0.160552 9.20323e-07 Force max component initial, final = 0.157847 7.61522e-07 Final line search alpha, max atom move = 1 7.61522e-07 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.685 | 11.685 | 11.685 | 0.0 | 97.29 Neigh | 0.073305 | 0.073305 | 0.073305 | 0.0 | 0.61 Comm | 0.072821 | 0.072821 | 0.072821 | 0.0 | 0.61 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0012026 | 0.0012026 | 0.0012026 | 0.0 | 0.01 Other | | 0.1776 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134234 ave 134234 max 134234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134234 Ave neighs/atom = 1157.19 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092566 -19.605792 -19.605792 9.4596992 -2.2036361 0.091855962 30.490878 -19.605792 0 1092600 -19.606269 -19.606269 -0.2721911 -0.54345137 0.71037995 -0.98350189 -19.606269 0 1092700 -19.606312 -19.606312 0.05028813 0.19639458 -0.13814062 0.092610426 -19.606312 0 1092800 -19.606313 -19.606313 -0.041459546 -0.03313776 -0.06091925 -0.030321628 -19.606313 0 1092900 -19.606314 -19.606314 0.022712827 -0.0094345139 0.052351924 0.025221072 -19.606314 0 1093000 -19.606314 -19.606314 0.028538475 -0.041043706 0.026065594 0.10059354 -19.606314 0 1093100 -19.606314 -19.606314 -0.022468077 -0.029073715 -0.057599861 0.019269346 -19.606314 0 1093200 -19.606314 -19.606314 -0.0032506679 -0.002067745 -0.0041511079 -0.0035331509 -19.606314 0 1093272 -19.606314 -19.606314 -2.0860692e-07 1.2046196e-07 -6.1563499e-07 -1.3064774e-07 -19.606314 0 Loop time of 12.2932 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6057922388 -19.6063137954 -19.6063137954 Force two-norm initial, final = 0.13068 4.37064e-07 Force max component initial, final = 0.128415 1.17607e-07 Final line search alpha, max atom move = 0.5 5.88033e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.973 | 11.973 | 11.973 | 0.0 | 97.39 Neigh | 0.061441 | 0.061441 | 0.061441 | 0.0 | 0.50 Comm | 0.074805 | 0.074805 | 0.074805 | 0.0 | 0.61 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.001286 | 0.001286 | 0.001286 | 0.0 | 0.01 Other | | 0.1826 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134226 ave 134226 max 134226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134226 Ave neighs/atom = 1157.12 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1093272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093272 -19.600685 -19.600685 7.3668851 -1.8348603 0.11467329 23.820842 -19.600685 0 1093300 -19.600978 -19.600978 -0.37514184 -0.40841546 -0.36758271 -0.34942736 -19.600978 0 1093400 -19.601006 -19.601006 -0.15672252 -0.013794499 0.20345022 -0.65982328 -19.601006 0 1093500 -19.601008 -19.601008 -0.087480416 0.025260193 -0.24239537 -0.045306075 -19.601008 0 1093600 -19.601008 -19.601008 -0.015632043 -0.0016011782 -0.018499796 -0.026795154 -19.601008 0 1093700 -19.601008 -19.601008 0.0049070952 0.0048696159 0.019889611 -0.010037941 -19.601008 0 1093800 -19.601008 -19.601008 0.00016869859 0.00020256796 0.00034541505 -4.1887251e-05 -19.601008 0 1093900 -19.601008 -19.601008 0.00043270932 0.00079129284 0.00013919893 0.00036763621 -19.601008 0 1094000 -19.601008 -19.601008 -5.1463223e-06 -6.9940835e-06 2.1009656e-06 -1.0545849e-05 -19.601008 0 1094100 -19.601008 -19.601008 7.4194784e-07 6.8805714e-07 2.7647599e-07 1.2613104e-06 -19.601008 0 1094200 -19.601008 -19.601008 -1.2878289e-08 -3.3621443e-08 7.4111854e-08 -7.9125278e-08 -19.601008 0 1094289 -19.601008 -19.601008 2.4558123e-11 -5.1289253e-10 2.954496e-11 5.5702194e-10 -19.601008 0 Loop time of 17.4744 on 1 procs for 1017 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6006849274 -19.6010081796 -19.6010081796 Force two-norm initial, final = 0.10214 3.20502e-12 Force max component initial, final = 0.100358 2.34676e-12 Final line search alpha, max atom move = 1 2.34676e-12 Iterations, force evaluations = 1017 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.012 | 17.012 | 17.012 | 0.0 | 97.35 Neigh | 0.093904 | 0.093904 | 0.093904 | 0.0 | 0.54 Comm | 0.10692 | 0.10692 | 0.10692 | 0.0 | 0.61 Output | 0.0004518 | 0.0004518 | 0.0004518 | 0.0 | 0.00 Modify | 0.0017867 | 0.0017867 | 0.0017867 | 0.0 | 0.01 Other | | 0.2597 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134233 ave 134233 max 134233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134233 Ave neighs/atom = 1157.18 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094289 -19.596982 -19.596982 5.2810386 -1.4424001 0.090822284 17.194694 -19.596982 0 1094300 -19.59712 -19.59712 0.91955092 -1.605841 2.0670498 2.2974439 -19.59712 0 1094400 -19.597157 -19.597157 0.066819443 0.037088439 0.07752781 0.085842081 -19.597157 0 1094500 -19.597157 -19.597157 -0.001780575 -0.003767972 -0.003300909 0.0017271559 -19.597157 0 1094600 -19.597157 -19.597157 -0.0065856712 -0.0078193487 0.0019752643 -0.013912929 -19.597157 0 1094700 -19.597157 -19.597157 -0.0018042172 -0.00011756702 -0.0036662054 -0.0016288791 -19.597157 0 1094800 -19.597157 -19.597157 0.00064717998 0.0016689501 -0.0005908507 0.0008634405 -19.597157 0 1094900 -19.597157 -19.597157 -0.00010331183 0.0012414806 -0.00075062996 -0.00080078609 -19.597157 0 1095000 -19.597157 -19.597157 -0.0016291701 -0.002230906 -0.0010956452 -0.0015609591 -19.597157 0 1095100 -19.597157 -19.597157 -3.011414e-06 -1.8386572e-05 -1.2224208e-05 2.1576539e-05 -19.597157 0 1095200 -19.597157 -19.597157 7.6015047e-08 6.0436869e-08 1.1094125e-07 5.6667021e-08 -19.597157 0 1095300 -19.597157 -19.597157 -1.9180838e-10 -5.3378559e-10 -1.1453296e-09 1.1036901e-09 -19.597157 0 1095312 -19.597157 -19.597157 -4.1364937e-11 -9.5925448e-11 -5.7299962e-11 2.9130599e-11 -19.597157 0 Loop time of 17.7026 on 1 procs for 1023 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5969823075 -19.59715743 -19.59715743 Force two-norm initial, final = 0.0738022 2.12392e-12 Force max component initial, final = 0.0724613 5.02163e-13 Final line search alpha, max atom move = 1 5.02163e-13 Iterations, force evaluations = 1023 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.296 | 17.296 | 17.296 | 0.0 | 97.71 Neigh | 0.034355 | 0.034355 | 0.034355 | 0.0 | 0.19 Comm | 0.10536 | 0.10536 | 0.10536 | 0.0 | 0.60 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0018637 | 0.0018637 | 0.0018637 | 0.0 | 0.01 Other | | 0.2641 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134290 ave 134290 max 134290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134290 Ave neighs/atom = 1157.67 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 : 1095312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095312 -19.594624 -19.594624 3.3056422 -0.99528001 0.029398559 10.882808 -19.594624 0 1095400 -19.594699 -19.594699 0.13293752 0.03273585 0.15723871 0.208838 -19.594699 0 1095500 -19.594699 -19.594699 0.058914077 0.045865918 0.059268278 0.071608036 -19.594699 0 1095600 -19.594699 -19.594699 0.022091202 0.067011061 -0.078964982 0.078227527 -19.594699 0 1095700 -19.5947 -19.5947 0.00049269314 -0.0041703328 0.0018081612 0.003840251 -19.5947 0 1095800 -19.5947 -19.5947 0.00014215807 0.00092416061 0.00015307444 -0.00065076085 -19.5947 0 1095900 -19.5947 -19.5947 1.3092785e-05 8.6477642e-05 2.2759751e-05 -6.9959037e-05 -19.5947 0 1095913 -19.5947 -19.5947 6.7856955e-06 6.3079881e-06 3.7610454e-05 -2.3561356e-05 -19.5947 0 Loop time of 10.3098 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5946242765 -19.5946997423 -19.5946997423 Force two-norm initial, final = 0.0467851 1.98691e-07 Force max component initial, final = 0.0458712 1.58547e-07 Final line search alpha, max atom move = 1 1.58547e-07 Iterations, force evaluations = 601 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.067 | 10.067 | 10.067 | 0.0 | 97.64 Neigh | 0.024695 | 0.024695 | 0.024695 | 0.0 | 0.24 Comm | 0.062902 | 0.062902 | 0.062902 | 0.0 | 0.61 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.01 Other | | 0.1539 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134301 ave 134301 max 134301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134301 Ave neighs/atom = 1157.77 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 : 1095913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095913 -19.593575 -19.593575 1.5126437 -0.3887339 0.014839501 4.9118256 -19.593575 0 1096000 -19.593594 -19.593594 -0.1412744 -0.40176849 0.32562987 -0.34768459 -19.593594 0 1096100 -19.593595 -19.593595 -0.038532058 -0.11945857 -0.081597784 0.085460176 -19.593595 0 1096200 -19.593595 -19.593595 -0.0056112 0.02557897 -0.031282488 -0.011130082 -19.593595 0 1096300 -19.593595 -19.593595 0.0023166767 0.0015354025 0.0034570569 0.0019575706 -19.593595 0 1096400 -19.593595 -19.593595 -0.00065000559 -0.00045024665 -0.0021857216 0.00068595153 -19.593595 0 1096500 -19.593595 -19.593595 -0.00013292073 -4.2800084e-05 2.8986679e-05 -0.00038494877 -19.593595 0 1096600 -19.593595 -19.593595 9.4146948e-05 3.122492e-05 0.00019826713 5.294879e-05 -19.593595 0 1096656 -19.593595 -19.593595 -2.9346021e-06 -2.9509885e-06 -3.2640673e-06 -2.5887505e-06 -19.593595 0 Loop time of 12.9007 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5935746568 -19.5935951093 -19.5935951093 Force two-norm initial, final = 0.0211954 2.96485e-08 Force max component initial, final = 0.0207061 1.37606e-08 Final line search alpha, max atom move = 0.5 6.88029e-09 Iterations, force evaluations = 743 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.608 | 12.608 | 12.608 | 0.0 | 97.73 Neigh | 0.020313 | 0.020313 | 0.020313 | 0.0 | 0.16 Comm | 0.07743 | 0.07743 | 0.07743 | 0.0 | 0.60 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 0.01 Other | | 0.1928 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134301 ave 134301 max 134301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134301 Ave neighs/atom = 1157.77 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 : 1096656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096656 -19.593818 -19.593818 -0.30912208 0.090368756 -0.028051429 -0.98968357 -19.593818 0 1096700 -19.593824 -19.593824 -0.11243636 -0.12724382 -0.089292176 -0.12077308 -19.593824 0 1096800 -19.593824 -19.593824 -0.067381231 -0.12321888 -0.056263189 -0.02266162 -19.593824 0 1096900 -19.593824 -19.593824 -0.061718244 -0.08748088 -0.06687708 -0.030796771 -19.593824 0 1097000 -19.593824 -19.593824 -0.054467637 -0.042146252 -0.082719918 -0.03853674 -19.593824 0 1097100 -19.593825 -19.593825 0.022791323 0.023783348 0.0035673645 0.041023255 -19.593825 0 1097200 -19.593825 -19.593825 0.0027232371 0.0045066151 0.0022225464 0.0014405499 -19.593825 0 1097300 -19.593825 -19.593825 0.0047996277 0.011162993 0.0022943871 0.00094150275 -19.593825 0 1097400 -19.593825 -19.593825 -0.00010380301 0.0017993649 -0.0012646449 -0.00084612902 -19.593825 0 1097500 -19.593825 -19.593825 0.00026984805 -1.3531443e-05 0.0008101351 1.2940491e-05 -19.593825 0 1097600 -19.593825 -19.593825 4.7257628e-07 -3.000474e-07 8.57635e-07 8.6014125e-07 -19.593825 0 1097700 -19.593825 -19.593825 -3.0634812e-07 -4.0587544e-07 -7.266806e-07 2.1351167e-07 -19.593825 0 1097713 -19.593825 -19.593825 2.0792559e-10 5.8726876e-10 -1.7787313e-09 1.8152393e-09 -19.593825 0 Loop time of 18.1612 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5938178506 -19.5938248016 -19.5938248016 Force two-norm initial, final = 0.00483744 1.67886e-10 Force max component initial, final = 0.00417231 4.98296e-11 Final line search alpha, max atom move = 0.5 2.49148e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.773 | 17.773 | 17.773 | 0.0 | 97.86 Neigh | 0.003952 | 0.003952 | 0.003952 | 0.0 | 0.02 Comm | 0.10927 | 0.10927 | 0.10927 | 0.0 | 0.60 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.002075 | 0.002075 | 0.002075 | 0.0 | 0.01 Other | | 0.2728 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134249 ave 134249 max 134249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134249 Ave neighs/atom = 1157.32 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 : 1097713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097713 -19.595359 -19.595359 -2.0255617 0.61721869 -0.027683989 -6.6662198 -19.595359 0 1097800 -19.595393 -19.595393 -2.7746392e-05 0.044828376 0.015913151 -0.060824767 -19.595393 0 1097900 -19.595393 -19.595393 -0.033617925 -0.083384099 0.015334542 -0.032804219 -19.595393 0 1098000 -19.595393 -19.595393 0.0017470122 0.011269961 0.011580511 -0.017609436 -19.595393 0 1098100 -19.595393 -19.595393 0.0056329386 0.009968655 0.0024720658 0.0044580951 -19.595393 0 1098200 -19.595393 -19.595393 -0.0024409033 -0.0022284543 -0.0028663428 -0.0022279129 -19.595393 0 1098300 -19.595393 -19.595393 9.052588e-06 2.1576491e-06 1.1844491e-05 1.3155624e-05 -19.595393 0 1098400 -19.595393 -19.595393 -1.7205198e-06 -2.1984839e-06 -4.7769175e-07 -2.4853839e-06 -19.595393 0 1098439 -19.595393 -19.595393 6.3951786e-08 3.5896262e-08 9.5096687e-08 6.0862411e-08 -19.595393 0 Loop time of 12.5843 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5953594866 -19.5953930938 -19.5953930938 Force two-norm initial, final = 0.0287092 8.16502e-10 Force max component initial, final = 0.0281031 4.00874e-10 Final line search alpha, max atom move = 0.5 2.00437e-10 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.294 | 12.294 | 12.294 | 0.0 | 97.70 Neigh | 0.02586 | 0.02586 | 0.02586 | 0.0 | 0.21 Comm | 0.074891 | 0.074891 | 0.074891 | 0.0 | 0.60 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.00 Modify | 0.0012927 | 0.0012927 | 0.0012927 | 0.0 | 0.01 Other | | 0.1875 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134280 ave 134280 max 134280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134280 Ave neighs/atom = 1157.59 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 : 1098439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098439 -19.598225 -19.598225 -3.7717801 1.0601118 -0.10416869 -12.271283 -19.598225 0 1098500 -19.598318 -19.598318 -0.66321727 0.74852507 -0.6950722 -2.0431047 -19.598318 0 1098600 -19.598324 -19.598324 0.16817578 -0.087196982 0.25529835 0.33642597 -19.598324 0 1098700 -19.598324 -19.598324 0.0063760767 0.08314394 0.15025837 -0.21427408 -19.598324 0 1098800 -19.598325 -19.598325 0.0021310861 -0.013334526 0.00092874621 0.018799038 -19.598325 0 1098900 -19.598325 -19.598325 6.7604059e-06 8.4413981e-05 0.00018847087 -0.00025260363 -19.598325 0 1099000 -19.598325 -19.598325 -5.0442908e-05 -0.0010192253 0.00022874993 0.00063914662 -19.598325 0 1099100 -19.598325 -19.598325 -0.00048256017 2.040908e-05 -0.00088754418 -0.00058054539 -19.598325 0 1099145 -19.598325 -19.598325 -1.4171288e-07 -3.6141439e-07 1.5433474e-07 -2.1805899e-07 -19.598325 0 Loop time of 12.3123 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.598224557 -19.5983247003 -19.5983247003 Force two-norm initial, final = 0.0527002 7.78055e-08 Force max component initial, final = 0.0517284 2.16515e-08 Final line search alpha, max atom move = 0.5 1.08258e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.997 | 11.997 | 11.997 | 0.0 | 97.44 Neigh | 0.053543 | 0.053543 | 0.053543 | 0.0 | 0.43 Comm | 0.075436 | 0.075436 | 0.075436 | 0.0 | 0.61 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0013738 | 0.0013738 | 0.0013738 | 0.0 | 0.01 Other | | 0.1844 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134196 ave 134196 max 134196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134196 Ave neighs/atom = 1156.86 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 : 1099145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099145 -19.60246 -19.60246 -5.4884696 1.4374436 -0.116921 -17.785931 -19.60246 0 1099200 -19.602662 -19.602662 0.098869545 0.45308017 -1.1847827 1.0283112 -19.602662 0 1099300 -19.602667 -19.602667 -0.080737902 -0.11343541 0.046974105 -0.1757524 -19.602667 0 1099400 -19.602668 -19.602668 -0.014630263 0.024933333 -0.031548077 -0.037276043 -19.602668 0 1099500 -19.602668 -19.602668 1.961653e-05 -8.7424976e-05 0.00020593209 -5.9657525e-05 -19.602668 0 1099600 -19.602668 -19.602668 0.00024279255 2.2154504e-05 0.00036066528 0.00034555786 -19.602668 0 1099625 -19.602668 -19.602668 -1.4114107e-05 -1.4556927e-05 -3.9330557e-05 1.1545163e-05 -19.602668 0 Loop time of 8.36402 on 1 procs for 480 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6024604673 -19.6026676855 -19.6026676855 Force two-norm initial, final = 0.0763064 2.27323e-07 Force max component initial, final = 0.0749633 1.65735e-07 Final line search alpha, max atom move = 1 1.65735e-07 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1388 | 8.1388 | 8.1388 | 0.0 | 97.31 Neigh | 0.047898 | 0.047898 | 0.047898 | 0.0 | 0.57 Comm | 0.051946 | 0.051946 | 0.051946 | 0.0 | 0.62 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.01 Other | | 0.1242 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134278 ave 134278 max 134278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134278 Ave neighs/atom = 1157.57 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 : 1099625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099625 -19.608134 -19.608134 -7.2217095 1.7022421 -0.14413758 -23.223233 -19.608134 0 1099700 -19.608482 -19.608482 1.4341758 1.0942085 2.4116483 0.7966706 -19.608482 0 1099800 -19.60849 -19.60849 -0.041567868 0.05080055 -0.083799744 -0.091704409 -19.60849 0 1099900 -19.60849 -19.60849 -0.020594568 -0.1308206 0.057265143 0.011771753 -19.60849 0 1100000 -19.60849 -19.60849 0.0011686009 0.0068081832 -0.0041779065 0.00087552603 -19.60849 0 1100100 -19.60849 -19.60849 -0.0050531044 0.00018595673 0.0067588082 -0.022104078 -19.60849 0 1100200 -19.60849 -19.60849 -0.011766809 0.0014628322 -0.028275629 -0.0084876285 -19.60849 0 1100300 -19.60849 -19.60849 0.0029197251 0.0054469732 -0.00013675151 0.0034489535 -19.60849 0 1100400 -19.60849 -19.60849 -0.00069655903 -0.0017198115 0.001003126 -0.0013729916 -19.60849 0 1100500 -19.60849 -19.60849 0.0016236785 0.0016943553 0.0015323394 0.0016443407 -19.60849 0 1100600 -19.60849 -19.60849 -0.00016739318 0.00019162318 -0.00062151666 -7.2286056e-05 -19.60849 0 1100682 -19.60849 -19.60849 -2.2806557e-07 -4.4167631e-07 -1.9464861e-07 -4.7871783e-08 -19.60849 0 Loop time of 18.4773 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6081340611 -19.6084899197 -19.6084899197 Force two-norm initial, final = 0.0995529 1.20023e-07 Force max component initial, final = 0.0978582 2.25518e-08 Final line search alpha, max atom move = 0.5 1.12759e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.011 | 18.011 | 18.011 | 0.0 | 97.48 Neigh | 0.074512 | 0.074512 | 0.074512 | 0.0 | 0.40 Comm | 0.11316 | 0.11316 | 0.11316 | 0.0 | 0.61 Output | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.00 Modify | 0.0020468 | 0.0020468 | 0.0020468 | 0.0 | 0.01 Other | | 0.2757 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134293 ave 134293 max 134293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134293 Ave neighs/atom = 1157.7 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 : 1100682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100682 -19.615326 -19.615326 -8.9371574 1.8937452 -0.13908858 -28.566129 -19.615326 0 1100700 -19.615765 -19.615765 0.74977832 1.2445137 0.13110663 0.87371466 -19.615765 0 1100800 -19.615866 -19.615866 0.17817316 -0.057301297 0.34570648 0.24611431 -19.615866 0 1100900 -19.615872 -19.615872 0.030919647 -0.0022205518 -0.0084884113 0.10346791 -19.615872 0 1101000 -19.615873 -19.615873 0.0013390787 -0.02595565 -0.0097659709 0.039738857 -19.615873 0 1101100 -19.615873 -19.615873 0.024538497 0.031408748 0.034262243 0.007944499 -19.615873 0 1101200 -19.615873 -19.615873 0.0025088268 0.0056258011 0.006340969 -0.0044402898 -19.615873 0 1101300 -19.615873 -19.615873 -0.0016814765 8.3541574e-05 -0.00030728897 -0.004820682 -19.615873 0 1101400 -19.615873 -19.615873 1.0497241e-05 4.4962817e-05 9.1227362e-06 -2.2593829e-05 -19.615873 0 1101500 -19.615873 -19.615873 -0.00021271362 0.00011253518 0.00017825244 -0.00092892848 -19.615873 0 1101522 -19.615873 -19.615873 -1.6826549e-05 3.7544385e-05 -2.4604124e-05 -6.3419909e-05 -19.615873 0 Loop time of 14.5998 on 1 procs for 840 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.615325894 -19.6158730853 -19.6158730853 Force two-norm initial, final = 0.122378 5.12458e-07 Force max component initial, final = 0.120337 2.67159e-07 Final line search alpha, max atom move = 1 2.67159e-07 Iterations, force evaluations = 840 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.146 | 14.146 | 14.146 | 0.0 | 96.89 Neigh | 0.13999 | 0.13999 | 0.13999 | 0.0 | 0.96 Comm | 0.09428 | 0.09428 | 0.09428 | 0.0 | 0.65 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0016744 | 0.0016744 | 0.0016744 | 0.0 | 0.01 Other | | 0.2171 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134335 ave 134335 max 134335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134335 Ave neighs/atom = 1158.06 Neighbor list builds = 66 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1101522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101522 -19.624122 -19.624122 -10.696265 1.8486516 -0.10879361 -33.828653 -19.624122 0 1101600 -19.62489 -19.62489 1.0210277 0.89792899 2.3389032 -0.17374913 -19.62489 0 1101700 -19.624903 -19.624903 0.038396814 -0.025825006 0.14068236 0.00033309119 -19.624903 0 1101800 -19.624904 -19.624904 -0.069724318 0.052426783 -0.13465602 -0.12694371 -19.624904 0 1101900 -19.624904 -19.624904 0.025181426 0.0044121413 0.014013018 0.057119119 -19.624904 0 1102000 -19.624904 -19.624904 0.0013767875 -0.0030582608 0.0047306959 0.0024579273 -19.624904 0 1102100 -19.624904 -19.624904 3.3475458e-05 0.00012647117 1.238843e-05 -3.8433224e-05 -19.624904 0 1102200 -19.624904 -19.624904 0.00012064377 0.00013169802 3.2647176e-05 0.00019758611 -19.624904 0 1102202 -19.624904 -19.624904 7.1643366e-06 3.1923051e-05 9.5895964e-06 -2.0019638e-05 -19.624904 0 Loop time of 11.7731 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.624122056 -19.6249037265 -19.6249037265 Force two-norm initial, final = 0.144799 1.87639e-07 Force max component initial, final = 0.142453 1.34364e-07 Final line search alpha, max atom move = 1 1.34364e-07 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.417 | 11.417 | 11.417 | 0.0 | 96.98 Neigh | 0.10788 | 0.10788 | 0.10788 | 0.0 | 0.92 Comm | 0.073891 | 0.073891 | 0.073891 | 0.0 | 0.63 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.0011756 | 0.0011756 | 0.0011756 | 0.0 | 0.01 Other | | 0.1724 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134335 ave 134335 max 134335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134335 Ave neighs/atom = 1158.06 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 : 1102202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102202 -19.634601 -19.634601 -12.43508 1.5667034 0.0053123054 -38.877254 -19.634601 0 1102300 -19.63564 -19.63564 -0.16080535 -0.51864222 0.14337368 -0.10714752 -19.63564 0 1102400 -19.635655 -19.635655 0.010967699 0.086067594 -0.1781496 0.1249851 -19.635655 0 1102500 -19.635655 -19.635655 0.031611008 0.090613538 -0.026050716 0.030270203 -19.635655 0 1102600 -19.635656 -19.635656 0.10889584 0.015763285 0.16230426 0.14861999 -19.635656 0 1102700 -19.635656 -19.635656 -0.00067576501 -0.0053019804 -0.00024800366 0.003522689 -19.635656 0 1102800 -19.635656 -19.635656 0.0071707046 0.0051479941 0.010565754 0.0057983655 -19.635656 0 1102900 -19.635656 -19.635656 -3.3813127e-05 -6.4670042e-05 0.00020078435 -0.00023755369 -19.635656 0 1102923 -19.635656 -19.635656 -4.7926969e-07 -1.0577249e-05 1.5607196e-05 -6.4677558e-06 -19.635656 0 Loop time of 12.7326 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6346009949 -19.6356557362 -19.6356557362 Force two-norm initial, final = 0.166275 2.43278e-07 Force max component initial, final = 0.163642 6.56649e-08 Final line search alpha, max atom move = 0.5 3.28324e-08 Iterations, force evaluations = 721 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.344 | 12.344 | 12.344 | 0.0 | 96.95 Neigh | 0.11838 | 0.11838 | 0.11838 | 0.0 | 0.93 Comm | 0.0808 | 0.0808 | 0.0808 | 0.0 | 0.63 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0014207 | 0.0014207 | 0.0014207 | 0.0 | 0.01 Other | | 0.1872 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134408 ave 134408 max 134408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134408 Ave neighs/atom = 1158.69 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102923 -19.646805 -19.646805 -14.138351 1.0000352 0.16788223 -43.582972 -19.646805 0 1103000 -19.648091 -19.648091 -0.2607401 0.3576149 -0.99205965 -0.14777556 -19.648091 0 1103100 -19.648159 -19.648159 -0.62530105 -1.0362767 -0.7326789 -0.10694758 -19.648159 0 1103200 -19.64816 -19.64816 0.00016007955 0.007866721 0.008188059 -0.015574541 -19.64816 0 1103300 -19.64816 -19.64816 -0.0031561193 -0.0023764619 -0.0027843985 -0.0043074975 -19.64816 0 1103400 -19.64816 -19.64816 -0.00078899525 -0.00088996826 -0.0016497152 0.00017269769 -19.64816 0 1103500 -19.64816 -19.64816 2.5486907e-05 9.0232876e-05 1.9469213e-05 -3.3241367e-05 -19.64816 0 1103600 -19.64816 -19.64816 6.9910622e-07 3.0483793e-07 1.0357706e-06 7.5671018e-07 -19.64816 0 1103700 -19.64816 -19.64816 -9.5274425e-08 -5.5906321e-08 -1.302925e-07 -9.9624459e-08 -19.64816 0 1103781 -19.64816 -19.64816 -8.7461846e-09 -7.4754167e-09 -7.5978128e-09 -1.1165324e-08 -19.64816 0 Loop time of 14.9626 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6468053162 -19.6481601102 -19.6481601102 Force two-norm initial, final = 0.186272 7.54168e-11 Force max component initial, final = 0.183358 4.69746e-11 Final line search alpha, max atom move = 1 4.69746e-11 Iterations, force evaluations = 858 1713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.439 | 14.439 | 14.439 | 0.0 | 96.50 Neigh | 0.19995 | 0.19995 | 0.19995 | 0.0 | 1.34 Comm | 0.099429 | 0.099429 | 0.099429 | 0.0 | 0.66 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.00 Modify | 0.0016911 | 0.0016911 | 0.0016911 | 0.0 | 0.01 Other | | 0.2226 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134452 ave 134452 max 134452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134452 Ave neighs/atom = 1159.07 Neighbor list builds = 95 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1103781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103781 -19.660687 -19.660687 -15.674752 0.061569082 0.50634144 -47.592167 -19.660687 0 1103800 -19.662095 -19.662095 -0.46109865 0.031014474 -1.1648146 -0.24949583 -19.662095 0 1103900 -19.662328 -19.662328 -0.46279373 -0.28851828 -0.17767432 -0.9221886 -19.662328 0 1104000 -19.66234 -19.66234 0.050083575 -0.0028278109 -0.013095594 0.16617413 -19.66234 0 1104100 -19.66234 -19.66234 -0.013024742 -0.029369559 -0.065324369 0.055619702 -19.66234 0 1104200 -19.66234 -19.66234 0.017419283 0.027170671 0.021855747 0.0032314319 -19.66234 0 1104300 -19.66234 -19.66234 -0.01092214 -0.0088039845 -0.024421598 0.00045916239 -19.66234 0 1104400 -19.66234 -19.66234 0.0020897359 0.0072372987 0.0058314493 -0.0067995403 -19.66234 0 1104500 -19.66234 -19.66234 -0.0029549113 -0.003844835 -0.0017706495 -0.0032492495 -19.66234 0 1104600 -19.66234 -19.66234 -0.00091722042 -0.00041223792 -0.0015169745 -0.0008224489 -19.66234 0 1104602 -19.66234 -19.66234 0.00026278254 0.00020054472 0.00028678927 0.00030101363 -19.66234 0 Loop time of 14.5335 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6606869974 -19.662340012 -19.662340012 Force two-norm initial, final = 0.203336 2.17858e-06 Force max component initial, final = 0.200114 1.26574e-06 Final line search alpha, max atom move = 1 1.26574e-06 Iterations, force evaluations = 821 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.038 | 14.038 | 14.038 | 0.0 | 96.59 Neigh | 0.18393 | 0.18393 | 0.18393 | 0.0 | 1.27 Comm | 0.095229 | 0.095229 | 0.095229 | 0.0 | 0.66 Output | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.00 Modify | 0.0015538 | 0.0015538 | 0.0015538 | 0.0 | 0.01 Other | | 0.214 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134584 ave 134584 max 134584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134584 Ave neighs/atom = 1160.21 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 : 1104602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104602 -19.676018 -19.676018 -16.873557 -1.3277786 1.0693635 -50.362256 -19.676018 0 1104700 -19.67787 -19.67787 -0.86245759 -0.15010157 -1.096539 -1.3407322 -19.67787 0 1104800 -19.677913 -19.677913 0.045473131 0.10964634 -0.027292579 0.054065631 -19.677913 0 1104900 -19.677913 -19.677913 0.026919534 0.11260199 -0.008546558 -0.023296827 -19.677913 0 1105000 -19.677913 -19.677913 0.011007902 0.0091778477 0.019518969 0.0043268904 -19.677913 0 1105100 -19.677913 -19.677913 -0.0094321291 -0.0018146937 -0.013484685 -0.012997009 -19.677913 0 1105200 -19.677913 -19.677913 0.00054199387 0.0013541596 0.00035300035 -8.1178354e-05 -19.677913 0 1105300 -19.677913 -19.677913 -3.370831e-05 9.5055205e-06 -5.6655655e-05 -5.3974796e-05 -19.677913 0 1105400 -19.677913 -19.677913 4.5064472e-05 -6.9379198e-05 0.00014370216 6.0870451e-05 -19.677913 0 1105460 -19.677913 -19.677913 4.7454407e-05 3.8879351e-05 0.00016492666 -6.1442794e-05 -19.677913 0 Loop time of 15.0639 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6760177548 -19.6779130314 -19.6779130314 Force two-norm initial, final = 0.215255 8.0867e-07 Force max component initial, final = 0.211635 6.92666e-07 Final line search alpha, max atom move = 1 6.92666e-07 Iterations, force evaluations = 858 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.583 | 14.583 | 14.583 | 0.0 | 96.81 Neigh | 0.15616 | 0.15616 | 0.15616 | 0.0 | 1.04 Comm | 0.098274 | 0.098274 | 0.098274 | 0.0 | 0.65 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.001678 | 0.001678 | 0.001678 | 0.0 | 0.01 Other | | 0.224 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134739 ave 134739 max 134739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134739 Ave neighs/atom = 1161.54 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 : 1105460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105460 -19.692261 -19.692261 -17.517659 -3.2335693 1.9372639 -51.256671 -19.692261 0 1105500 -19.694123 -19.694123 -2.9068637 -9.7700149 4.570081 -3.5206572 -19.694123 0 1105600 -19.694256 -19.694256 0.36965679 1.4796546 0.076857634 -0.4475419 -19.694256 0 1105700 -19.694257 -19.694257 0.10641452 0.10402912 0.023465847 0.1917486 -19.694257 0 1105800 -19.694257 -19.694257 0.082301276 0.14147382 -0.041192894 0.1466229 -19.694257 0 1105900 -19.69426 -19.69426 -0.020438686 -0.029354526 0.0066803561 -0.038641888 -19.69426 0 1106000 -19.69426 -19.69426 -0.034920051 -0.047927277 -0.023601017 -0.03323186 -19.69426 0 1106100 -19.69426 -19.69426 -0.0046135069 -0.0039017614 -0.0072879956 -0.0026507637 -19.69426 0 1106200 -19.69426 -19.69426 0.0029860031 0.0023297073 0.0029650832 0.0036632188 -19.69426 0 1106300 -19.69426 -19.69426 -0.00025678965 -0.00034034664 -0.00085139375 0.00042137145 -19.69426 0 1106400 -19.69426 -19.69426 -0.0015733464 -0.00099291835 -0.00098043899 -0.0027466819 -19.69426 0 1106462 -19.69426 -19.69426 0.00013695704 0.00035286147 0.00027223159 -0.00021422193 -19.69426 0 Loop time of 17.6172 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6922611404 -19.6942598112 -19.6942598112 Force two-norm initial, final = 0.219496 2.08643e-06 Force max component initial, final = 0.215258 1.48079e-06 Final line search alpha, max atom move = 1 1.48079e-06 Iterations, force evaluations = 1002 2003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.08 | 17.08 | 17.08 | 0.0 | 96.95 Neigh | 0.15953 | 0.15953 | 0.15953 | 0.0 | 0.91 Comm | 0.11264 | 0.11264 | 0.11264 | 0.0 | 0.64 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.0019794 | 0.0019794 | 0.0019794 | 0.0 | 0.01 Other | | 0.2623 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134893 ave 134893 max 134893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134893 Ave neighs/atom = 1162.87 Neighbor list builds = 74 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 : 1106462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106462 -19.708423 -19.708423 -17.035957 -5.5776534 3.3747786 -48.904996 -19.708423 0 1106500 -19.710166 -19.710166 -0.0099163511 1.0636472 -1.2340698 0.14067361 -19.710166 0 1106600 -19.710278 -19.710278 0.23162897 0.27505673 -1.250316 1.6701462 -19.710278 0 1106700 -19.71028 -19.71028 0.083600322 0.11518512 0.17868434 -0.043068487 -19.71028 0 1106800 -19.71028 -19.71028 -0.16168934 -0.28820942 -0.079927154 -0.11693145 -19.71028 0 1106900 -19.710281 -19.710281 -0.003192685 -0.0012961793 -0.0024635159 -0.00581836 -19.710281 0 1107000 -19.710281 -19.710281 -0.0011877747 -0.0023989872 0.0010270289 -0.0021913658 -19.710281 0 1107100 -19.710281 -19.710281 -0.00016359602 -0.00014283169 -5.1326927e-05 -0.00029662944 -19.710281 0 1107181 -19.710281 -19.710281 -1.9752249e-07 -3.0898754e-07 -3.6135909e-07 7.7779148e-08 -19.710281 0 Loop time of 12.6732 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7084226041 -19.7102807594 -19.7102807594 Force two-norm initial, final = 0.210673 8.52854e-08 Force max component initial, final = 0.205254 2.62113e-08 Final line search alpha, max atom move = 0.5 1.31057e-08 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.264 | 12.264 | 12.264 | 0.0 | 96.77 Neigh | 0.14164 | 0.14164 | 0.14164 | 0.0 | 1.12 Comm | 0.080849 | 0.080849 | 0.080849 | 0.0 | 0.64 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0012672 | 0.0012672 | 0.0012672 | 0.0 | 0.01 Other | | 0.1852 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135006 ave 135006 max 135006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135006 Ave neighs/atom = 1163.84 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 : 1107181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107181 -19.722962 -19.722962 -15.100665 -8.2131208 5.3793364 -42.46821 -19.722962 0 1107200 -19.724186 -19.724186 -1.226639 -1.1034675 -0.056323673 -2.5201259 -19.724186 0 1107300 -19.724383 -19.724383 -0.17451947 0.32937527 -1.5107412 0.65780746 -19.724383 0 1107400 -19.724389 -19.724389 -0.021060547 -0.033396508 0.094171785 -0.12395692 -19.724389 0 1107500 -19.72439 -19.72439 0.08227676 0.19764857 -0.076974331 0.12615604 -19.72439 0 1107600 -19.72439 -19.72439 -0.01117914 -0.012649366 -0.01380603 -0.0070820244 -19.72439 0 1107700 -19.72439 -19.72439 0.0023299515 0.0024371591 0.0009913216 0.0035613739 -19.72439 0 1107800 -19.72439 -19.72439 5.4671223e-07 7.7658779e-07 2.0617892e-06 -1.1982403e-06 -19.72439 0 1107900 -19.72439 -19.72439 -5.196092e-07 -2.8519328e-06 1.9956843e-06 -7.0257911e-07 -19.72439 0 1108000 -19.72439 -19.72439 -7.3935563e-10 -4.0100849e-09 -1.6625745e-09 3.4545926e-09 -19.72439 0 1108100 -19.72439 -19.72439 1.2428819e-09 -2.8050223e-09 1.961408e-09 4.5722601e-09 -19.72439 0 1108142 -19.72439 -19.72439 1.3958072e-10 3.0127173e-10 9.436835e-11 2.3102086e-11 -19.72439 0 Loop time of 16.9455 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7229624478 -19.724390179 -19.724390179 Force two-norm initial, final = 0.186044 1.63351e-12 Force max component initial, final = 0.178136 1.26307e-12 Final line search alpha, max atom move = 1 1.26307e-12 Iterations, force evaluations = 961 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.464 | 16.464 | 16.464 | 0.0 | 97.16 Neigh | 0.12085 | 0.12085 | 0.12085 | 0.0 | 0.71 Comm | 0.10659 | 0.10659 | 0.10659 | 0.0 | 0.63 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.0018804 | 0.0018804 | 0.0018804 | 0.0 | 0.01 Other | | 0.2516 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135030 ave 135030 max 135030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135030 Ave neighs/atom = 1164.05 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 : 1108142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108142 -19.734012 -19.734012 -11.375231 -10.605406 7.850641 -31.370928 -19.734012 0 1108200 -19.734773 -19.734773 0.59883246 1.865056 0.49730913 -0.56586775 -19.734773 0 1108300 -19.734814 -19.734814 -0.076330133 -0.032222791 -0.57207805 0.37531044 -19.734814 0 1108400 -19.734821 -19.734821 0.011868623 -0.098133112 0.42643512 -0.29269614 -19.734821 0 1108500 -19.734824 -19.734824 -0.027437857 -0.035649495 -0.059080204 0.012416128 -19.734824 0 1108600 -19.734826 -19.734826 -0.05873277 -0.074257602 -0.039266908 -0.062673799 -19.734826 0 1108700 -19.734826 -19.734826 0.0023874626 0.0018780438 0.0034677851 0.0018165588 -19.734826 0 1108800 -19.734826 -19.734826 0.0005813152 0.00060228838 0.00010045626 0.001041201 -19.734826 0 1108900 -19.734826 -19.734826 -7.9160485e-05 -0.00031628822 -5.2086248e-05 0.00013089301 -19.734826 0 1108937 -19.734826 -19.734826 6.5514879e-06 -8.3346634e-05 0.0001340433 -3.1042197e-05 -19.734826 0 Loop time of 13.8729 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7340119236 -19.7348264 -19.7348264 Force two-norm initial, final = 0.145093 1.01493e-06 Force max component initial, final = 0.131524 5.6169e-07 Final line search alpha, max atom move = 1 5.6169e-07 Iterations, force evaluations = 795 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.461 | 13.461 | 13.461 | 0.0 | 97.03 Neigh | 0.1154 | 0.1154 | 0.1154 | 0.0 | 0.83 Comm | 0.088472 | 0.088472 | 0.088472 | 0.0 | 0.64 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0015714 | 0.0015714 | 0.0015714 | 0.0 | 0.01 Other | | 0.2058 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135143 ave 135143 max 135143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135143 Ave neighs/atom = 1165.03 Neighbor list builds = 55 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108937 -19.740059 -19.740059 -6.1713575 -12.250784 10.46694 -16.730229 -19.740059 0 1109000 -19.740319 -19.740319 0.51315056 -0.036394261 0.96598951 0.60985643 -19.740319 0 1109100 -19.740343 -19.740343 0.23293791 -0.00071031022 0.082451091 0.61707296 -19.740343 0 1109200 -19.740345 -19.740345 0.057615551 0.2229358 0.18458217 -0.23467131 -19.740345 0 1109300 -19.740346 -19.740346 -0.06546411 -0.036403351 -0.060032561 -0.099956418 -19.740346 0 1109400 -19.740346 -19.740346 0.0051084174 0.0010145336 0.0095336846 0.0047770339 -19.740346 0 1109500 -19.740346 -19.740346 -0.0013859518 -0.0034130632 0.00047749819 -0.0012222903 -19.740346 0 1109600 -19.740346 -19.740346 0.00059122388 -0.0012195697 0.0026234153 0.00036982603 -19.740346 0 1109700 -19.740346 -19.740346 9.8311372e-06 3.4393327e-05 -7.9374309e-05 7.4474393e-05 -19.740346 0 1109800 -19.740346 -19.740346 8.4069212e-06 -2.0116871e-06 -4.1603867e-06 3.1392837e-05 -19.740346 0 1109900 -19.740346 -19.740346 3.0869738e-07 -1.1939776e-07 1.0611276e-06 -1.5637703e-08 -19.740346 0 1109994 -19.740346 -19.740346 -1.2609178e-09 -4.0138167e-09 2.263568e-09 -2.0325047e-09 -19.740346 0 Loop time of 18.68 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7400585381 -19.7403457583 -19.7403457583 Force two-norm initial, final = 0.0986036 1.27259e-09 Force max component initial, final = 0.0701186 2.99489e-10 Final line search alpha, max atom move = 0.5 1.49744e-10 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.128 | 18.128 | 18.128 | 0.0 | 97.05 Neigh | 0.1547 | 0.1547 | 0.1547 | 0.0 | 0.83 Comm | 0.11775 | 0.11775 | 0.11775 | 0.0 | 0.63 Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.00 Modify | 0.0020671 | 0.0020671 | 0.0020671 | 0.0 | 0.01 Other | | 0.2767 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135198 ave 135198 max 135198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135198 Ave neighs/atom = 1165.5 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109994 -19.740784 -19.740784 -0.51436571 -12.694277 12.513481 -1.3623011 -19.740784 0 1110000 -19.740832 -19.740832 1.0638132 -0.36416946 1.6507965 1.9048127 -19.740832 0 1110100 -19.740848 -19.740848 -0.12200458 -0.055778903 -0.077605275 -0.23262957 -19.740848 0 1110200 -19.740848 -19.740848 -0.20564183 0.081795136 -0.31321446 -0.38550618 -19.740848 0 1110300 -19.740849 -19.740849 -0.04295955 -0.041925988 -0.074231971 -0.01272069 -19.740849 0 1110400 -19.74085 -19.74085 0.041135109 -0.0021882244 0.097359101 0.02823445 -19.74085 0 1110500 -19.74085 -19.74085 0.019017153 -0.012456392 0.026710261 0.042797589 -19.74085 0 1110600 -19.740851 -19.740851 0.0036669626 0.007787948 0.0014416153 0.0017713246 -19.740851 0 1110700 -19.740851 -19.740851 0.0084664507 0.0090117885 0.0084310462 0.0079565174 -19.740851 0 1110800 -19.740851 -19.740851 -0.0077441599 -0.0085386331 -0.026632301 0.011938454 -19.740851 0 1110900 -19.740851 -19.740851 -0.013033578 -0.018949977 -0.025017592 0.0048668338 -19.740851 0 1111000 -19.740851 -19.740851 -0.011080575 -0.021592698 -0.02280813 0.011159103 -19.740851 0 1111100 -19.740851 -19.740851 -0.0045953794 0.0099950255 -0.0060944797 -0.017686684 -19.740851 0 1111124 -19.740851 -19.740851 0.0022198865 0.00055956778 0.0012222783 0.0048778136 -19.740851 0 Loop time of 19.8066 on 1 procs for 1130 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7407837501 -19.7408506071 -19.7408506071 Force two-norm initial, final = 0.0752472 2.22571e-05 Force max component initial, final = 0.053194 2.04401e-05 Final line search alpha, max atom move = 1 2.04401e-05 Iterations, force evaluations = 1130 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.374 | 19.374 | 19.374 | 0.0 | 97.82 Neigh | 0.017854 | 0.017854 | 0.017854 | 0.0 | 0.09 Comm | 0.11916 | 0.11916 | 0.11916 | 0.0 | 0.60 Output | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.00 Modify | 0.0022509 | 0.0022509 | 0.0022509 | 0.0 | 0.01 Other | | 0.2929 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135208 ave 135208 max 135208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135208 Ave neighs/atom = 1165.59 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 : 1111124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111124 -19.737276 -19.737276 4.2088147 -12.010333 13.403567 11.23321 -19.737276 0 1111200 -19.737399 -19.737399 -0.12953085 -0.033229732 -0.31616122 -0.03920159 -19.737399 0 1111300 -19.7374 -19.7374 -0.015204279 -0.0017296714 0.013732651 -0.057615815 -19.7374 0 1111400 -19.7374 -19.7374 0.0083175956 0.013706045 0.011175367 7.1374722e-05 -19.7374 0 1111500 -19.7374 -19.7374 0.0031326165 0.00018115797 0.0064073855 0.002809306 -19.7374 0 1111600 -19.7374 -19.7374 -0.00046326993 -0.0036078115 0.0026855091 -0.00046750739 -19.7374 0 1111700 -19.7374 -19.7374 -8.4246426e-07 -6.5476126e-06 4.3443934e-06 -3.2417357e-07 -19.7374 0 1111800 -19.7374 -19.7374 -6.0980791e-09 -6.3416952e-07 5.5408041e-07 6.1794877e-08 -19.7374 0 1111830 -19.7374 -19.7374 4.9443113e-10 -3.5288535e-08 -2.4687006e-08 6.1458834e-08 -19.7374 0 Loop time of 12.3774 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.737276043 -19.737399885 -19.737399885 Force two-norm initial, final = 0.0895243 1.89276e-09 Force max component initial, final = 0.0561653 4.5815e-10 Final line search alpha, max atom move = 0.5 2.29075e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.091 | 12.091 | 12.091 | 0.0 | 97.69 Neigh | 0.024666 | 0.024666 | 0.024666 | 0.0 | 0.20 Comm | 0.075295 | 0.075295 | 0.075295 | 0.0 | 0.61 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0014167 | 0.0014167 | 0.0014167 | 0.0 | 0.01 Other | | 0.1842 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135112 ave 135112 max 135112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135112 Ave neighs/atom = 1164.76 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 : 1111830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111830 -19.731349 -19.731349 7.1600116 -10.583467 13.028399 19.035103 -19.731349 0 1111900 -19.731607 -19.731607 -0.36797578 -0.45341663 0.30933457 -0.95984528 -19.731607 0 1112000 -19.731608 -19.731608 -0.0095875725 -0.032133647 -0.057060858 0.060431788 -19.731608 0 1112100 -19.731609 -19.731609 -0.10544789 -0.23812885 0.0091451278 -0.087359954 -19.731609 0 1112200 -19.731609 -19.731609 0.037781687 0.1337055 0.22406889 -0.24442932 -19.731609 0 1112300 -19.731609 -19.731609 0.011430722 0.0047296179 0.0040465267 0.025516022 -19.731609 0 1112400 -19.731609 -19.731609 0.0037218913 0.00029532722 0.001883785 0.0089865617 -19.731609 0 1112500 -19.731609 -19.731609 0.0044106153 0.0007254697 0.0031058165 0.0094005596 -19.731609 0 1112600 -19.731609 -19.731609 0.00485725 0.0046726908 0.0053531025 0.0045459566 -19.731609 0 1112700 -19.731609 -19.731609 -3.7914901e-05 9.9653025e-05 -0.0002476802 3.4282468e-05 -19.731609 0 1112800 -19.731609 -19.731609 -5.6324607e-05 -8.3989913e-05 -3.3643732e-05 -5.1340177e-05 -19.731609 0 1112900 -19.731609 -19.731609 -9.3310068e-06 -3.8727627e-05 9.2666399e-06 1.4679662e-06 -19.731609 0 1112984 -19.731609 -19.731609 -3.0028934e-07 -3.8117272e-07 -9.3806882e-07 4.1837353e-07 -19.731609 0 Loop time of 20.1603 on 1 procs for 1154 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7313490059 -19.7316092698 -19.7316092698 Force two-norm initial, final = 0.107546 5.92301e-09 Force max component initial, final = 0.079772 3.9313e-09 Final line search alpha, max atom move = 1 3.9313e-09 Iterations, force evaluations = 1154 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.705 | 19.705 | 19.705 | 0.0 | 97.74 Neigh | 0.03918 | 0.03918 | 0.03918 | 0.0 | 0.19 Comm | 0.11759 | 0.11759 | 0.11759 | 0.0 | 0.58 Output | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.00 Modify | 0.0021658 | 0.0021658 | 0.0021658 | 0.0 | 0.01 Other | | 0.296 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135005 ave 135005 max 135005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135005 Ave neighs/atom = 1163.84 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 : 1112984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112984 -19.724673 -19.724673 8.2476326 -8.7968054 11.637419 21.902285 -19.724673 0 1113000 -19.724937 -19.724937 -1.8560515 -2.3062122 -5.0795379 1.8175955 -19.724937 0 1113100 -19.724998 -19.724998 -0.037590847 0.014899599 -0.1794104 0.051738263 -19.724998 0 1113200 -19.724999 -19.724999 -0.069089739 -0.12929332 0.0083996051 -0.086375497 -19.724999 0 1113300 -19.724999 -19.724999 0.0084047093 0.021107133 -0.022504233 0.026611228 -19.724999 0 1113400 -19.724999 -19.724999 -0.040364069 -0.030561427 -0.044034786 -0.046495995 -19.724999 0 1113500 -19.724999 -19.724999 0.0031235761 0.0057751104 0.0035499565 4.5661253e-05 -19.724999 0 1113600 -19.724999 -19.724999 0.00088560806 0.0010073196 0.00036020924 0.0012892953 -19.724999 0 1113700 -19.724999 -19.724999 2.2509728e-05 4.2907881e-05 3.8468467e-05 -1.3847163e-05 -19.724999 0 1113721 -19.724999 -19.724999 3.3273859e-06 -2.1047435e-05 -1.5176788e-05 4.6206381e-05 -19.724999 0 Loop time of 11.7554 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7246726659 -19.7249994526 -19.7249994526 Force two-norm initial, final = 0.111777 3.40692e-07 Force max component initial, final = 0.0918049 1.93667e-07 Final line search alpha, max atom move = 0.5 9.68334e-08 Iterations, force evaluations = 737 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.468 | 11.468 | 11.468 | 0.0 | 97.56 Neigh | 0.052159 | 0.052159 | 0.052159 | 0.0 | 0.44 Comm | 0.065907 | 0.065907 | 0.065907 | 0.0 | 0.56 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.00 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.01 Other | | 0.1682 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135001 ave 135001 max 135001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135001 Ave neighs/atom = 1163.8 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113721 -19.718393 -19.718393 7.9437566 -6.8988935 9.6802677 21.049896 -19.718393 0 1113800 -19.718687 -19.718687 1.7831755 1.0790777 2.3028424 1.9676064 -19.718687 0 1113900 -19.718691 -19.718691 -0.0029423803 -0.00014260817 0.0059168478 -0.014601381 -19.718691 0 1114000 -19.718691 -19.718691 0.038391599 0.029093199 0.048399013 0.037682586 -19.718691 0 1114100 -19.718691 -19.718691 -0.003893786 -0.0014686721 -0.0076706226 -0.0025420634 -19.718691 0 1114200 -19.718691 -19.718691 0.00097702045 -0.0012948682 0.0020076511 0.0022182785 -19.718691 0 1114300 -19.718691 -19.718691 6.8195371e-05 -0.00021509326 0.00020992591 0.00020975346 -19.718691 0 1114400 -19.718691 -19.718691 -2.4163453e-05 -4.0598679e-05 -7.8271647e-06 -2.4064515e-05 -19.718691 0 1114500 -19.718691 -19.718691 6.5253797e-06 9.8667084e-06 1.2126685e-05 -2.4172543e-06 -19.718691 0 1114600 -19.718691 -19.718691 4.1595743e-06 1.8657108e-06 7.0722358e-06 3.5407764e-06 -19.718691 0 1114700 -19.718691 -19.718691 6.7000865e-07 -1.2693289e-06 2.1236311e-06 1.1557238e-06 -19.718691 0 1114800 -19.718691 -19.718691 5.5695203e-09 3.4700298e-08 4.6841164e-10 -1.8460148e-08 -19.718691 0 1114900 -19.718691 -19.718691 -6.7131878e-10 -8.2420869e-10 -1.1445642e-09 -4.5183475e-11 -19.718691 0 1114981 -19.718691 -19.718691 3.3376639e-10 3.3541164e-10 4.3698689e-10 2.2890064e-10 -19.718691 0 Loop time of 20.5572 on 1 procs for 1260 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7183929877 -19.7186910978 -19.7186910978 Force two-norm initial, final = 0.102817 3.14837e-12 Force max component initial, final = 0.0882513 1.83231e-12 Final line search alpha, max atom move = 1 1.83231e-12 Iterations, force evaluations = 1260 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.088 | 20.088 | 20.088 | 0.0 | 97.72 Neigh | 0.057821 | 0.057821 | 0.057821 | 0.0 | 0.28 Comm | 0.1131 | 0.1131 | 0.1131 | 0.0 | 0.55 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.00 Modify | 0.0014656 | 0.0014656 | 0.0014656 | 0.0 | 0.01 Other | | 0.296 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134965 ave 134965 max 134965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134965 Ave neighs/atom = 1163.49 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 : 1114981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114981 -19.71318 -19.71318 6.6637666 -5.1598996 7.4427809 17.708419 -19.71318 0 1115000 -19.713359 -19.713359 3.7121994 -1.8402937 5.0686815 7.9082105 -19.713359 0 1115100 -19.713389 -19.713389 0.033824926 -0.18319098 0.17912514 0.10554061 -19.713389 0 1115200 -19.713392 -19.713392 0.091305689 0.27056738 -0.20406524 0.20741493 -19.713392 0 1115300 -19.713393 -19.713393 0.05581797 0.0008240886 0.18015459 -0.013524769 -19.713393 0 1115400 -19.713393 -19.713393 0.0078412481 -0.025992603 0.055022161 -0.0055058139 -19.713393 0 1115491 -19.713393 -19.713393 0.001336649 0.00068678281 0.0047101121 -0.0013869478 -19.713393 0 Loop time of 8.22078 on 1 procs for 510 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7131798489 -19.7133929444 -19.7133929444 Force two-norm initial, final = 0.0846708 2.1469e-05 Force max component initial, final = 0.0742582 1.9754e-05 Final line search alpha, max atom move = 1 1.9754e-05 Iterations, force evaluations = 510 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9865 | 7.9865 | 7.9865 | 0.0 | 97.15 Neigh | 0.06832 | 0.06832 | 0.06832 | 0.0 | 0.83 Comm | 0.047535 | 0.047535 | 0.047535 | 0.0 | 0.58 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.01 Other | | 0.1177 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134956 ave 134956 max 134956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134956 Ave neighs/atom = 1163.41 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 : 1115491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115491 -19.709391 -19.709391 4.8781496 -3.5018386 5.1637068 12.972581 -19.709391 0 1115500 -19.709472 -19.709472 0.2814673 1.4623774 -0.69715035 0.079174892 -19.709472 0 1115600 -19.709507 -19.709507 0.17381211 -0.022924829 0.2839326 0.26042856 -19.709507 0 1115700 -19.709508 -19.709508 0.023434994 -0.029952425 0.11990361 -0.019646205 -19.709508 0 1115800 -19.709508 -19.709508 -0.0090350643 0.11038711 -0.1053776 -0.032114709 -19.709508 0 1115900 -19.709509 -19.709509 0.0035088793 0.0024796114 0.0029953373 0.0050516893 -19.709509 0 1116000 -19.709509 -19.709509 0.0065052159 0.016340692 0.017004481 -0.013829526 -19.709509 0 1116100 -19.709509 -19.709509 -0.001019915 -0.0015367886 -0.0013242929 -0.00019866344 -19.709509 0 1116200 -19.709509 -19.709509 5.6918289e-05 0.00028880676 -0.00019103962 7.298773e-05 -19.709509 0 1116300 -19.709509 -19.709509 1.5039939e-06 -2.2690366e-06 5.9248624e-06 8.5615603e-07 -19.709509 0 1116400 -19.709509 -19.709509 1.4683388e-08 -4.5544089e-08 6.0332276e-08 2.9261976e-08 -19.709509 0 1116500 -19.709509 -19.709509 -7.0706993e-09 -6.0471765e-08 1.3416082e-08 2.5843585e-08 -19.709509 0 1116543 -19.709509 -19.709509 -9.0462559e-09 -8.2606135e-09 -4.5013636e-10 -1.8428018e-08 -19.709509 0 Loop time of 16.9373 on 1 procs for 1052 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7093905493 -19.7095087645 -19.7095087645 Force two-norm initial, final = 0.0613321 8.48971e-11 Force max component initial, final = 0.054409 7.72882e-11 Final line search alpha, max atom move = 1 7.72882e-11 Iterations, force evaluations = 1052 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.565 | 16.565 | 16.565 | 0.0 | 97.80 Neigh | 0.035243 | 0.035243 | 0.035243 | 0.0 | 0.21 Comm | 0.093012 | 0.093012 | 0.093012 | 0.0 | 0.55 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.0013094 | 0.0013094 | 0.0013094 | 0.0 | 0.01 Other | | 0.2428 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134863 ave 134863 max 134863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134863 Ave neighs/atom = 1162.61 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 : 1116543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116543 -19.707205 -19.707205 2.836043 -1.9258111 2.8808086 7.5531314 -19.707205 0 1116600 -19.707249 -19.707249 0.049220974 -0.78784254 0.78279892 0.15270655 -19.707249 0 1116700 -19.70725 -19.70725 0.017116396 0.021984945 0.017309369 0.012054876 -19.70725 0 1116800 -19.70725 -19.70725 0.015876184 0.0012885576 0.028428698 0.017911296 -19.70725 0 1116900 -19.70725 -19.70725 0.10473299 0.20755701 0.0062025193 0.10043946 -19.70725 0 1117000 -19.70725 -19.70725 -0.0019977477 0.0061554893 -0.011094065 -0.0010546669 -19.70725 0 1117100 -19.70725 -19.70725 -2.742919e-05 -3.1791715e-05 -1.7965518e-05 -3.2530336e-05 -19.70725 0 1117183 -19.70725 -19.70725 9.4723655e-06 8.9666418e-06 1.1890218e-05 7.5602362e-06 -19.70725 0 Loop time of 10.3043 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7072051807 -19.7072501524 -19.7072501524 Force two-norm initial, final = 0.0354791 9.21019e-08 Force max component initial, final = 0.0316833 4.98797e-08 Final line search alpha, max atom move = 1 4.98797e-08 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.074 | 10.074 | 10.074 | 0.0 | 97.76 Neigh | 0.024227 | 0.024227 | 0.024227 | 0.0 | 0.24 Comm | 0.056657 | 0.056657 | 0.056657 | 0.0 | 0.55 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.01 Other | | 0.1487 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134789 ave 134789 max 134789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134789 Ave neighs/atom = 1161.97 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 : 1117183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117183 -19.706704 -19.706704 0.71937545 -0.39600856 0.72489641 1.8292385 -19.706704 0 1117200 -19.706711 -19.706711 -0.053621066 -0.063257329 -0.029372722 -0.068233147 -19.706711 0 1117300 -19.706713 -19.706713 -0.026137512 -0.024570707 -0.050741498 -0.0031003318 -19.706713 0 1117400 -19.706713 -19.706713 -0.0075190585 -0.0011205701 -0.010464863 -0.010971742 -19.706713 0 1117500 -19.706713 -19.706713 -0.0035442723 -0.0023094713 -0.0065425464 -0.0017807992 -19.706713 0 1117600 -19.706713 -19.706713 -0.014130571 -0.023509442 -0.0057575588 -0.013124713 -19.706713 0 1117700 -19.706713 -19.706713 1.0209891e-05 -6.8094425e-06 -5.7882575e-05 9.532169e-05 -19.706713 0 1117800 -19.706713 -19.706713 1.939232e-07 5.8904579e-07 1.7224178e-06 -1.729694e-06 -19.706713 0 1117896 -19.706713 -19.706713 -4.2696152e-10 -1.2382254e-08 1.3752428e-08 -2.651058e-09 -19.706713 0 Loop time of 11.5187 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7067036776 -19.706713057 -19.706713057 Force two-norm initial, final = 0.00893734 1.40909e-10 Force max component initial, final = 0.00767379 5.76934e-11 Final line search alpha, max atom move = 0.5 2.88467e-11 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.282 | 11.282 | 11.282 | 0.0 | 97.95 Neigh | 0.0078609 | 0.0078609 | 0.0078609 | 0.0 | 0.07 Comm | 0.062374 | 0.062374 | 0.062374 | 0.0 | 0.54 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.01 Other | | 0.1653 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134808 ave 134808 max 134808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134808 Ave neighs/atom = 1162.14 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 : 1117896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117896 -19.7079 -19.7079 -1.4458279 0.98951658 -1.4425382 -3.8844621 -19.7079 0 1117900 -19.707905 -19.707905 -3.4834758 -4.3163729 1.620059 -7.7541134 -19.707905 0 1118000 -19.707917 -19.707917 -0.063175714 -0.060815772 -0.12374965 -0.0049617214 -19.707917 0 1118100 -19.707917 -19.707917 -0.035501915 -0.028495482 0.042216952 -0.12022721 -19.707917 0 1118200 -19.707917 -19.707917 0.01405559 0.007021897 0.055605953 -0.020461079 -19.707917 0 1118300 -19.707917 -19.707917 6.926598e-05 0.00049959605 -0.00020107979 -9.0718323e-05 -19.707917 0 1118400 -19.707917 -19.707917 -0.00052647259 -0.00035626317 3.6307198e-06 -0.0012267853 -19.707917 0 1118408 -19.707917 -19.707917 3.3945898e-06 -7.6089635e-05 6.1297514e-05 2.497589e-05 -19.707917 0 Loop time of 8.16963 on 1 procs for 512 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 = -19.7078999463 -19.7079174023 -19.7079174023 Force two-norm initial, final = 0.0183177 5.84597e-07 Force max component initial, final = 0.0162959 3.1919e-07 Final line search alpha, max atom move = 0.5 1.59595e-07 Iterations, force evaluations = 512 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9933 | 7.9933 | 7.9933 | 0.0 | 97.84 Neigh | 0.012569 | 0.012569 | 0.012569 | 0.0 | 0.15 Comm | 0.044853 | 0.044853 | 0.044853 | 0.0 | 0.55 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.01 Other | | 0.1182 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134803 ave 134803 max 134803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134803 Ave neighs/atom = 1162.09 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 : 1118408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118408 -19.71075 -19.71075 -3.4251026 2.4835882 -3.513478 -9.245418 -19.71075 0 1118500 -19.710813 -19.710813 -0.29562588 -0.13553349 -0.066866169 -0.68447797 -19.710813 0 1118600 -19.710815 -19.710815 -0.16281855 -0.34238903 0.059954423 -0.20602106 -19.710815 0 1118700 -19.710816 -19.710816 -0.070751072 0.049307645 -0.095415487 -0.16614538 -19.710816 0 1118800 -19.710817 -19.710817 -0.027952012 0.032980631 0.091066577 -0.20790324 -19.710817 0 1118900 -19.710817 -19.710817 -0.0060054272 0.0024082583 -0.012389604 -0.0080349362 -19.710817 0 1119000 -19.710817 -19.710817 0.0047222318 0.0049387497 0.021283801 -0.012055855 -19.710817 0 1119100 -19.710817 -19.710817 -0.0060514581 0.0016198153 -0.01419835 -0.0055758393 -19.710817 0 1119200 -19.710817 -19.710817 1.9880444e-05 0.00023362846 0.00011747327 -0.0002914604 -19.710817 0 1119300 -19.710817 -19.710817 0.00072718317 0.00091560696 0.00076678697 0.00049915558 -19.710817 0 1119400 -19.710817 -19.710817 1.9425112e-06 7.7008576e-07 7.2438078e-07 4.333067e-06 -19.710817 0 1119465 -19.710817 -19.710817 -9.7856094e-11 2.29623e-09 -7.816365e-10 -1.8081618e-09 -19.710817 0 Loop time of 17.0035 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.710750094 -19.7108167668 -19.7108167668 Force two-norm initial, final = 0.0434849 3.38711e-10 Force max component initial, final = 0.0387843 6.73693e-11 Final line search alpha, max atom move = 0.5 3.36847e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.647 | 16.647 | 16.647 | 0.0 | 97.90 Neigh | 0.016632 | 0.016632 | 0.016632 | 0.0 | 0.10 Comm | 0.092587 | 0.092587 | 0.092587 | 0.0 | 0.54 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.0012589 | 0.0012589 | 0.0012589 | 0.0 | 0.01 Other | | 0.246 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134931 ave 134931 max 134931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134931 Ave neighs/atom = 1163.2 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 : 1119465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119465 -19.715133 -19.715133 -5.2591046 3.8555667 -5.5699947 -14.062886 -19.715133 0 1119500 -19.715269 -19.715269 -0.21511304 -0.36412521 -0.17454214 -0.10667175 -19.715269 0 1119600 -19.715277 -19.715277 0.14166827 0.20357591 -0.14115857 0.36258747 -19.715277 0 1119700 -19.715278 -19.715278 0.020041948 0.094460065 0.10663743 -0.14097165 -19.715278 0 1119800 -19.715278 -19.715278 0.016841673 -0.12798661 0.094618509 0.083893118 -19.715278 0 1119900 -19.715279 -19.715279 -0.00046205964 -0.0030553093 0.0046859878 -0.0030168574 -19.715279 0 1120000 -19.715279 -19.715279 0.0040816076 0.013676804 -0.00099106192 -0.00044091945 -19.715279 0 1120100 -19.715279 -19.715279 0.00094622929 0.0011247544 0.00031724797 0.0013966855 -19.715279 0 1120171 -19.715279 -19.715279 -1.3096566e-06 -6.2556762e-07 -1.6246341e-06 -1.6787682e-06 -19.715279 0 Loop time of 11.3225 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7151326101 -19.7152793234 -19.7152793234 Force two-norm initial, final = 0.066479 2.56707e-07 Force max component initial, final = 0.0589875 6.96836e-08 Final line search alpha, max atom move = 0.5 3.48418e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.047 | 11.047 | 11.047 | 0.0 | 97.57 Neigh | 0.047884 | 0.047884 | 0.047884 | 0.0 | 0.42 Comm | 0.063528 | 0.063528 | 0.063528 | 0.0 | 0.56 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.01 Other | | 0.1626 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134942 ave 134942 max 134942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134942 Ave neighs/atom = 1163.29 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 : 1120171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120171 -19.720797 -19.720797 -6.6913005 5.3516902 -7.5702626 -17.855329 -19.720797 0 1120200 -19.721009 -19.721009 -0.29639382 -0.35747536 -0.19705816 -0.33464793 -19.721009 0 1120300 -19.721033 -19.721033 0.14276208 0.31550498 0.095382919 0.017398347 -19.721033 0 1120400 -19.721033 -19.721033 -0.026585761 -0.049111316 -0.024479275 -0.0061666905 -19.721033 0 1120500 -19.721033 -19.721033 -0.028276436 -0.06325306 0.020031579 -0.041607828 -19.721033 0 1120600 -19.721033 -19.721033 -0.023720633 -0.031448121 -0.037826311 -0.0018874665 -19.721033 0 1120700 -19.721033 -19.721033 -0.011265447 -0.0010486659 -0.0052923167 -0.027455359 -19.721033 0 1120800 -19.721033 -19.721033 0.0053141711 0.010361008 0.0081711235 -0.0025896183 -19.721033 0 1120900 -19.721033 -19.721033 0.00066367026 0.0026427722 -0.0033573269 0.0027055654 -19.721033 0 1121000 -19.721033 -19.721033 0.00069143475 0.00084313088 0.00016686925 0.0010643041 -19.721033 0 1121100 -19.721033 -19.721033 -4.9609922e-05 -7.0125009e-05 -0.00018499469 0.00010628993 -19.721033 0 1121187 -19.721033 -19.721033 1.8916244e-05 2.625158e-05 2.9192461e-05 1.3046907e-06 -19.721033 0 Loop time of 16.3065 on 1 procs for 1016 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7207967212 -19.7210329128 -19.7210329128 Force two-norm initial, final = 0.0856183 1.65737e-07 Force max component initial, final = 0.0748833 1.22413e-07 Final line search alpha, max atom move = 1 1.22413e-07 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.936 | 15.936 | 15.936 | 0.0 | 97.73 Neigh | 0.043336 | 0.043336 | 0.043336 | 0.0 | 0.27 Comm | 0.090435 | 0.090435 | 0.090435 | 0.0 | 0.55 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 0.01 Other | | 0.2354 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134950 ave 134950 max 134950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134950 Ave neighs/atom = 1163.36 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 : 1121187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121187 -19.727272 -19.727272 -7.490438 6.9910686 -9.4634989 -19.998884 -19.727272 0 1121200 -19.727514 -19.727514 -3.2955865 -6.9709879 4.0796886 -6.9954601 -19.727514 0 1121300 -19.727567 -19.727567 -0.12097524 0.04021276 -0.19603745 -0.20710104 -19.727567 0 1121400 -19.727572 -19.727572 0.0011715078 -0.014595287 -0.023416168 0.041525978 -19.727572 0 1121500 -19.727572 -19.727572 0.064047093 0.014910491 0.064792735 0.11243805 -19.727572 0 1121600 -19.727572 -19.727572 -0.0043973908 -0.0062567481 -0.0045524733 -0.002382951 -19.727572 0 1121700 -19.727572 -19.727572 -9.7467372e-05 -0.00014519124 -0.00013641302 -1.0797864e-05 -19.727572 0 1121800 -19.727572 -19.727572 -1.103909e-06 -1.364505e-06 -1.4794636e-06 -4.6775842e-07 -19.727572 0 1121900 -19.727572 -19.727572 4.0024078e-07 3.8090535e-07 5.8086953e-07 2.3894747e-07 -19.727572 0 1121903 -19.727572 -19.727572 7.9483259e-10 1.3846551e-08 -1.0658064e-08 -8.0398849e-10 -19.727572 0 Loop time of 11.5635 on 1 procs for 716 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 = -19.7272719473 -19.7275721141 -19.7275721141 Force two-norm initial, final = 0.0986521 1.92095e-10 Force max component initial, final = 0.0838565 5.80386e-11 Final line search alpha, max atom move = 0.5 2.90193e-11 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.252 | 11.252 | 11.252 | 0.0 | 97.31 Neigh | 0.078661 | 0.078661 | 0.078661 | 0.0 | 0.68 Comm | 0.06611 | 0.06611 | 0.06611 | 0.0 | 0.57 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.01 Other | | 0.1654 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134928 ave 134928 max 134928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134928 Ave neighs/atom = 1163.17 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 : 1121903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121903 -19.733748 -19.733748 -7.3380515 8.6917241 -11.109983 -19.595896 -19.733748 0 1122000 -19.734039 -19.734039 1.3748788 2.3035591 0.2796642 1.541413 -19.734039 0 1122100 -19.734043 -19.734043 -0.0039542799 -0.21477546 0.12146733 0.081445283 -19.734043 0 1122200 -19.734044 -19.734044 -0.010402026 0.0019038667 -0.038839404 0.0057294604 -19.734044 0 1122300 -19.734044 -19.734044 0.0034524683 0.0060641011 0.0031903321 0.0011029715 -19.734044 0 1122400 -19.734044 -19.734044 0.016045428 0.026919179 0.013399329 0.0078177755 -19.734044 0 1122500 -19.734044 -19.734044 9.2192796e-06 2.7446792e-05 2.0428655e-05 -2.0217608e-05 -19.734044 0 1122600 -19.734044 -19.734044 8.2790181e-06 2.9213235e-05 1.7409031e-05 -2.1785211e-05 -19.734044 0 1122700 -19.734044 -19.734044 -2.6639563e-07 8.7271365e-07 5.2926755e-07 -2.2011681e-06 -19.734044 0 1122800 -19.734044 -19.734044 -3.0174898e-07 -3.7979265e-07 -3.7485867e-07 -1.5059561e-07 -19.734044 0 1122883 -19.734044 -19.734044 -2.1168576e-08 1.0612587e-09 2.3688613e-09 -6.6935847e-08 -19.734044 0 Loop time of 15.8814 on 1 procs for 980 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7337480929 -19.7340435993 -19.7340435993 Force two-norm initial, final = 0.102497 2.81794e-10 Force max component initial, final = 0.0821488 2.8062e-10 Final line search alpha, max atom move = 1 2.8062e-10 Iterations, force evaluations = 980 1957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.448 | 15.448 | 15.448 | 0.0 | 97.27 Neigh | 0.1123 | 0.1123 | 0.1123 | 0.0 | 0.71 Comm | 0.091396 | 0.091396 | 0.091396 | 0.0 | 0.58 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0012684 | 0.0012684 | 0.0012684 | 0.0 | 0.01 Other | | 0.2281 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134972 ave 134972 max 134972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134972 Ave neighs/atom = 1163.55 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 : 1122883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122883 -19.738959 -19.738959 -5.7600252 10.482725 -12.318649 -15.444152 -19.738959 0 1122900 -19.739124 -19.739124 -0.058983202 0.4398319 -0.1444765 -0.472305 -19.739124 0 1123000 -19.739158 -19.739158 -0.10571852 -0.29373587 -0.13535107 0.11193138 -19.739158 0 1123100 -19.739159 -19.739159 -0.14735 -0.074515119 -0.23018807 -0.13734682 -19.739159 0 1123200 -19.739159 -19.739159 0.036674492 0.047995797 0.01314671 0.048880967 -19.739159 0 1123300 -19.739159 -19.739159 0.0024415631 0.0041242443 0.00029007013 0.0029103749 -19.739159 0 1123371 -19.739159 -19.739159 -0.00032117598 -0.00017845165 -0.00013683527 -0.00064824101 -19.739159 0 Loop time of 7.90192 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.738958528 -19.7391590475 -19.7391590475 Force two-norm initial, final = 0.0946519 4.73608e-06 Force max component initial, final = 0.0647304 2.71708e-06 Final line search alpha, max atom move = 1 2.71708e-06 Iterations, force evaluations = 488 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6953 | 7.6953 | 7.6953 | 0.0 | 97.38 Neigh | 0.047627 | 0.047627 | 0.047627 | 0.0 | 0.60 Comm | 0.044877 | 0.044877 | 0.044877 | 0.0 | 0.57 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.01 Other | | 0.1134 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135065 ave 135065 max 135065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135065 Ave neighs/atom = 1164.35 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 : 1123371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123371 -19.741224 -19.741224 -2.3833672 12.047435 -12.751392 -6.4461442 -19.741224 0 1123400 -19.741294 -19.741294 0.15140647 -0.043129175 1.5112429 -1.0138943 -19.741294 0 1123500 -19.741301 -19.741301 0.0082470435 -0.070881594 0.081871843 0.013750882 -19.741301 0 1123600 -19.741302 -19.741302 0.12412868 0.012135376 0.13013776 0.23011291 -19.741302 0 1123700 -19.741302 -19.741302 -0.0211396 0.0046049549 -0.062242227 -0.0057815282 -19.741302 0 1123800 -19.741302 -19.741302 0.003385575 0.014377381 -0.021422677 0.017202022 -19.741302 0 1123900 -19.741302 -19.741302 -0.0065377134 -0.003436363 -0.007964926 -0.0082118512 -19.741302 0 1124000 -19.741302 -19.741302 -0.0015200579 -0.00033055147 -0.002430007 -0.0017996152 -19.741302 0 1124094 -19.741302 -19.741302 -1.4238389e-06 -3.6409085e-06 9.7969137e-07 -1.6102995e-06 -19.741302 0 Loop time of 11.7586 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7412237148 -19.7413019964 -19.7413019964 Force two-norm initial, final = 0.0786995 7.64914e-08 Force max component initial, final = 0.0534357 2.00829e-08 Final line search alpha, max atom move = 0.5 1.00415e-08 Iterations, force evaluations = 723 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.493 | 11.493 | 11.493 | 0.0 | 97.74 Neigh | 0.031936 | 0.031936 | 0.031936 | 0.0 | 0.27 Comm | 0.064557 | 0.064557 | 0.064557 | 0.0 | 0.55 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.01 Other | | 0.1682 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135078 ave 135078 max 135078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135078 Ave neighs/atom = 1164.47 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 : 1124094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124094 -19.738863 -19.738863 2.8161086 13.083264 -12.201895 7.5669569 -19.738863 0 1124100 -19.738942 -19.738942 -2.7589167 -3.6039866 0.6810807 -5.3538442 -19.738942 0 1124200 -19.738976 -19.738976 -0.077846403 -0.072804288 0.054317366 -0.21505229 -19.738976 0 1124300 -19.738978 -19.738978 -0.027155893 0.046910592 -0.057507618 -0.070870654 -19.738978 0 1124400 -19.738978 -19.738978 -0.049326112 -0.066516361 0.044606015 -0.12606799 -19.738978 0 1124500 -19.738978 -19.738978 -0.0069877951 0.0060655188 -0.012434161 -0.014594743 -19.738978 0 1124600 -19.738978 -19.738978 -0.035486092 -0.021195866 -0.054041313 -0.031221097 -19.738978 0 1124700 -19.738978 -19.738978 -0.0028735071 -0.0015261696 -0.0058863796 -0.0012079722 -19.738978 0 1124800 -19.738978 -19.738978 0.00053907235 0.00064386689 0.00045527457 0.0005180756 -19.738978 0 1124900 -19.738978 -19.738978 0.0031484266 0.002825184 0.0013681337 0.005251962 -19.738978 0 1125000 -19.738978 -19.738978 -0.00076473946 -0.0025070437 0.0019785444 -0.0017657191 -19.738978 0 1125100 -19.738978 -19.738978 1.6146172e-05 0.00099986866 -0.001042517 9.1086835e-05 -19.738978 0 1125151 -19.738978 -19.738978 -7.5988316e-06 7.2404929e-06 -8.3860942e-06 -2.1650894e-05 -19.738978 0 Loop time of 17.0789 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7388628391 -19.7389784753 -19.7389784753 Force two-norm initial, final = 0.0820257 1.46232e-06 Force max component initial, final = 0.0548228 3.35052e-07 Final line search alpha, max atom move = 0.5 1.67526e-07 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.693 | 16.693 | 16.693 | 0.0 | 97.74 Neigh | 0.045109 | 0.045109 | 0.045109 | 0.0 | 0.26 Comm | 0.094071 | 0.094071 | 0.094071 | 0.0 | 0.55 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.01 Other | | 0.2451 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135111 ave 135111 max 135111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135111 Ave neighs/atom = 1164.75 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 : 1125151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125151 -19.731015 -19.731015 9.2875111 13.09552 -10.529985 25.296997 -19.731015 0 1125200 -19.731482 -19.731482 -0.28672727 -0.27124246 -0.29419938 -0.29473996 -19.731482 0 1125300 -19.731514 -19.731514 -0.13538843 -0.27408645 -0.0022651629 -0.12981366 -19.731514 0 1125400 -19.731515 -19.731515 -0.081494227 -0.27801842 0.12604309 -0.092507344 -19.731515 0 1125500 -19.731516 -19.731516 -0.068244546 -0.042946219 -0.028141985 -0.13364544 -19.731516 0 1125600 -19.731517 -19.731517 -0.13382528 -0.067575572 -0.24168091 -0.092219363 -19.731517 0 1125700 -19.731517 -19.731517 0.0049916452 -0.0049190223 0.016483728 0.0034102299 -19.731517 0 1125800 -19.731517 -19.731517 -0.00076846814 0.0040327498 0.0014346584 -0.0077728126 -19.731517 0 1125857 -19.731517 -19.731517 -2.005828e-07 -2.342952e-06 -4.0196118e-07 2.1431648e-06 -19.731517 0 Loop time of 11.423 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7310147118 -19.7315172176 -19.7315172176 Force two-norm initial, final = 0.129286 3.78583e-07 Force max component initial, final = 0.10601 1.03465e-07 Final line search alpha, max atom move = 0.5 5.17326e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.114 | 11.114 | 11.114 | 0.0 | 97.29 Neigh | 0.079663 | 0.079663 | 0.079663 | 0.0 | 0.70 Comm | 0.065714 | 0.065714 | 0.065714 | 0.0 | 0.58 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.01 Other | | 0.163 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134971 ave 134971 max 134971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134971 Ave neighs/atom = 1163.54 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 : 1125857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125857 -19.718298 -19.718298 15.434244 11.719803 -8.1755925 42.758522 -19.718298 0 1125900 -19.719427 -19.719427 0.084074684 -3.8044775 0.72642424 3.3302773 -19.719427 0 1126000 -19.719489 -19.719489 0.20454348 -0.072231912 0.2659992 0.41986315 -19.719489 0 1126100 -19.719492 -19.719492 -0.043002302 -0.0075495511 -0.34052711 0.21906976 -19.719492 0 1126200 -19.719492 -19.719492 -0.050694282 0.048725781 0.026804266 -0.22761289 -19.719492 0 1126300 -19.719493 -19.719493 0.0002405169 -0.0017548505 0.00098041241 0.0014959888 -19.719493 0 1126400 -19.719493 -19.719493 -0.0003644345 0.00028484009 -0.0016717866 0.00029364299 -19.719493 0 1126500 -19.719493 -19.719493 -3.5808198e-06 -6.1427458e-06 4.5690309e-06 -9.1687446e-06 -19.719493 0 1126563 -19.719493 -19.719493 -9.8894536e-10 -9.3181709e-10 -1.4031147e-09 -6.319043e-10 -19.719493 0 Loop time of 11.4966 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7182984082 -19.7194934085 -19.7194934085 Force two-norm initial, final = 0.192366 4.21166e-10 Force max component initial, final = 0.179227 9.765e-11 Final line search alpha, max atom move = 0.5 4.8825e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.14 | 11.14 | 11.14 | 0.0 | 96.90 Neigh | 0.12386 | 0.12386 | 0.12386 | 0.0 | 1.08 Comm | 0.067886 | 0.067886 | 0.067886 | 0.0 | 0.59 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.01 Other | | 0.1635 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134858 ave 134858 max 134858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134858 Ave neighs/atom = 1162.57 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126563 -19.702551 -19.702551 19.883822 9.1711469 -5.7139162 56.194235 -19.702551 0 1126600 -19.704291 -19.704291 0.13336575 1.5597363 -0.35810372 -0.80153537 -19.704291 0 1126700 -19.704439 -19.704439 -0.029468371 0.041336362 0.25650445 -0.38624592 -19.704439 0 1126800 -19.704441 -19.704441 0.031427327 0.07743291 0.02347883 -0.0066297599 -19.704441 0 1126900 -19.704441 -19.704441 -0.035014491 -0.01235997 -0.060409671 -0.032273831 -19.704441 0 1127000 -19.704441 -19.704441 -0.0036957446 -0.0049133464 -0.0054188501 -0.00075503732 -19.704441 0 1127100 -19.704441 -19.704441 0.0028137644 0.0033134933 0.0036541785 0.0014736215 -19.704441 0 1127200 -19.704441 -19.704441 -2.109677e-05 6.1782351e-07 0.00011303127 -0.00017693941 -19.704441 0 1127269 -19.704441 -19.704441 -4.834729e-09 -2.8118174e-07 1.9630297e-07 7.0374581e-08 -19.704441 0 Loop time of 11.6223 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7025509423 -19.704441478 -19.704441478 Force two-norm initial, final = 0.244311 3.15023e-08 Force max component initial, final = 0.235638 6.99797e-09 Final line search alpha, max atom move = 0.5 3.49898e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.228 | 11.228 | 11.228 | 0.0 | 96.61 Neigh | 0.15798 | 0.15798 | 0.15798 | 0.0 | 1.36 Comm | 0.070279 | 0.070279 | 0.070279 | 0.0 | 0.60 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.01 Other | | 0.1652 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134854 ave 134854 max 134854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134854 Ave neighs/atom = 1162.53 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 : 1127269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127269 -19.685824 -19.685824 22.030862 6.1136416 -3.6370641 63.616009 -19.685824 0 1127300 -19.687889 -19.687889 1.8344462 0.058000394 5.8674174 -0.42207906 -19.687889 0 1127400 -19.688119 -19.688119 -0.2345098 -0.35684253 -0.11747222 -0.22921464 -19.688119 0 1127500 -19.688122 -19.688122 -0.044409774 -0.11430893 -0.053543591 0.034623195 -19.688122 0 1127600 -19.688123 -19.688123 -0.083281247 -0.071932801 0.01434003 -0.19225097 -19.688123 0 1127700 -19.688124 -19.688124 -0.0014331775 -0.022510671 -0.013043938 0.031255077 -19.688124 0 1127800 -19.688124 -19.688124 -0.0042825767 -0.0042541969 -0.0018064939 -0.0067870392 -19.688124 0 1127900 -19.688124 -19.688124 0.0069417078 0.0067239874 0.010118215 0.0039829216 -19.688124 0 1127974 -19.688124 -19.688124 5.0709419e-06 8.0592221e-05 -0.00017296083 0.00010758143 -19.688124 0 Loop time of 11.5094 on 1 procs for 705 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 = -19.6858239668 -19.688123925 -19.688123925 Force two-norm initial, final = 0.273358 1.12438e-06 Force max component initial, final = 0.266899 7.26086e-07 Final line search alpha, max atom move = 0.5 3.63043e-07 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.158 | 11.158 | 11.158 | 0.0 | 96.95 Neigh | 0.11837 | 0.11837 | 0.11837 | 0.0 | 1.03 Comm | 0.067675 | 0.067675 | 0.067675 | 0.0 | 0.59 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.01 Other | | 0.1644 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134677 ave 134677 max 134677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134677 Ave neighs/atom = 1161.01 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 : 1127974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127974 -19.669607 -19.669607 22.16398 3.2799552 -2.1111581 65.323143 -19.669607 0 1128000 -19.671677 -19.671677 1.4839566 1.5109617 -1.2810235 4.2219317 -19.671677 0 1128100 -19.67195 -19.67195 -0.044363884 -0.12864257 0.044514186 -0.048963266 -19.67195 0 1128200 -19.671958 -19.671958 0.26110207 0.29054673 0.32560067 0.16715881 -19.671958 0 1128300 -19.671959 -19.671959 -0.0017633655 -0.017158762 0.0014844695 0.010384195 -19.671959 0 1128400 -19.671959 -19.671959 -0.02025914 -0.087248118 -0.053424349 0.079895047 -19.671959 0 1128500 -19.671959 -19.671959 -0.016160029 -0.015762234 -0.019651432 -0.01306642 -19.671959 0 1128600 -19.671959 -19.671959 -0.0029128642 0.0081016633 0.0095834115 -0.026423667 -19.671959 0 1128700 -19.671959 -19.671959 0.00059854125 -0.00038447477 -0.00027464217 0.0024547407 -19.671959 0 1128800 -19.671959 -19.671959 -0.0013715473 -0.0013081308 -0.001267335 -0.0015391763 -19.671959 0 1128900 -19.671959 -19.671959 0.0016021079 0.0029585297 0.0026534222 -0.00080562806 -19.671959 0 1129000 -19.671959 -19.671959 4.3836488e-05 -0.00060189108 -0.00058609554 0.0013194961 -19.671959 0 1129044 -19.671959 -19.671959 -5.793846e-06 5.512103e-06 -7.9880357e-06 -1.4905605e-05 -19.671959 0 Loop time of 17.3349 on 1 procs for 1070 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 = -19.6696066653 -19.6719590522 -19.6719590522 Force two-norm initial, final = 0.279494 1.30516e-06 Force max component initial, final = 0.274225 2.53315e-07 Final line search alpha, max atom move = 0.5 1.26658e-07 Iterations, force evaluations = 1070 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.825 | 16.825 | 16.825 | 0.0 | 97.06 Neigh | 0.15882 | 0.15882 | 0.15882 | 0.0 | 0.92 Comm | 0.10127 | 0.10127 | 0.10127 | 0.0 | 0.58 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.0012605 | 0.0012605 | 0.0012605 | 0.0 | 0.01 Other | | 0.2485 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134597 ave 134597 max 134597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134597 Ave neighs/atom = 1160.32 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 : 1129044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129044 -19.654709 -19.654709 20.85755 0.93229514 -1.1730852 62.81344 -19.654709 0 1129100 -19.656785 -19.656785 -5.9018427 -5.0392245 -3.4244497 -9.2418538 -19.656785 0 1129200 -19.656845 -19.656845 -0.35743407 -0.65941301 -0.4920862 0.079196989 -19.656845 0 1129300 -19.656849 -19.656849 -0.021285188 0.11489642 -0.36030929 0.18155731 -19.656849 0 1129400 -19.65685 -19.65685 -0.10855701 -0.13971648 -0.15799488 -0.027959665 -19.65685 0 1129500 -19.656851 -19.656851 -0.1827759 -0.26212273 -0.173344 -0.11286096 -19.656851 0 1129600 -19.656851 -19.656851 -0.019292051 -0.020028845 -0.039892156 0.0020448482 -19.656851 0 1129700 -19.656851 -19.656851 -0.014546877 -0.018786722 -0.01530493 -0.0095489809 -19.656851 0 1129800 -19.656851 -19.656851 0.0047519111 0.0022202336 0.0073510437 0.004684456 -19.656851 0 1129843 -19.656851 -19.656851 0.00022013663 -0.00068112853 -0.00016319293 0.0015047313 -19.656851 0 Loop time of 13.0251 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6547086647 -19.6568508911 -19.6568508911 Force two-norm initial, final = 0.268393 8.32913e-06 Force max component initial, final = 0.263856 6.32049e-06 Final line search alpha, max atom move = 1 6.32049e-06 Iterations, force evaluations = 799 1597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.609 | 12.609 | 12.609 | 0.0 | 96.80 Neigh | 0.15207 | 0.15207 | 0.15207 | 0.0 | 1.17 Comm | 0.077277 | 0.077277 | 0.077277 | 0.0 | 0.59 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.00 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.01 Other | | 0.1859 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134495 ave 134495 max 134495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134495 Ave neighs/atom = 1159.44 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 : 1129843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129843 -19.641473 -19.641473 18.851611 -0.66102584 -0.55280187 57.768661 -19.641473 0 1129900 -19.643215 -19.643215 1.2420633 -0.39391735 4.8236099 -0.70350279 -19.643215 0 1130000 -19.643273 -19.643273 0.008350209 0.019421091 -0.011705868 0.017335404 -19.643273 0 1130100 -19.643275 -19.643275 -0.013722974 -0.017758562 -0.0090359004 -0.014374458 -19.643275 0 1130200 -19.643275 -19.643275 0.0029333967 0.0027779601 -0.0029260279 0.0089482578 -19.643275 0 1130300 -19.643275 -19.643275 2.7777667e-05 -0.0063997641 0.00072588385 0.0057572132 -19.643275 0 1130400 -19.643275 -19.643275 -0.00080829046 -0.0025054192 -0.0010643308 0.0011448786 -19.643275 0 1130500 -19.643275 -19.643275 -0.0018936671 -0.0015120656 -0.0034631157 -0.00070582013 -19.643275 0 1130600 -19.643275 -19.643275 0.00035220362 0.00016457897 0.00016761265 0.00072441924 -19.643275 0 1130700 -19.643275 -19.643275 -1.1396147e-05 -3.0113854e-05 0.00021829222 -0.0002223668 -19.643275 0 1130800 -19.643275 -19.643275 -3.41092e-05 -6.8202043e-05 -1.1888828e-05 -2.223673e-05 -19.643275 0 1130900 -19.643275 -19.643275 5.0718662e-05 5.1964769e-05 5.2057766e-05 4.813345e-05 -19.643275 0 1130903 -19.643275 -19.643275 4.9986422e-08 -1.4361046e-06 -1.4754028e-06 3.0614667e-06 -19.643275 0 Loop time of 17.1065 on 1 procs for 1060 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 = -19.6414730401 -19.6432749639 -19.6432749639 Force two-norm initial, final = 0.246825 3.34144e-08 Force max component initial, final = 0.242815 1.28677e-08 Final line search alpha, max atom move = 0.5 6.43383e-09 Iterations, force evaluations = 1060 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.636 | 16.636 | 16.636 | 0.0 | 97.25 Neigh | 0.12438 | 0.12438 | 0.12438 | 0.0 | 0.73 Comm | 0.098083 | 0.098083 | 0.098083 | 0.0 | 0.57 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 0.01 Other | | 0.2463 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134455 ave 134455 max 134455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134455 Ave neighs/atom = 1159.09 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 : 1130903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130903 -19.629994 -19.629994 16.563167 -1.5852685 -0.16913953 51.443908 -19.629994 0 1131000 -19.631382 -19.631382 0.24792401 0.2799056 0.13874006 0.32512637 -19.631382 0 1131100 -19.631422 -19.631422 -0.18049503 -0.30260056 -0.024543638 -0.21434089 -19.631422 0 1131200 -19.631422 -19.631422 -0.010426745 0.0094511064 -0.095749195 0.055017854 -19.631422 0 1131300 -19.631423 -19.631423 -0.032220356 -0.026799513 0.02681876 -0.096680316 -19.631423 0 1131400 -19.631423 -19.631423 -0.013899565 -0.027834959 -0.0031751462 -0.010688591 -19.631423 0 1131500 -19.631423 -19.631423 -0.010929487 -0.0021895543 -0.014370939 -0.016227968 -19.631423 0 1131600 -19.631423 -19.631423 0.00055267153 0.0047008247 -0.00065595121 -0.0023868589 -19.631423 0 1131700 -19.631423 -19.631423 -0.0034769225 -0.011359837 -0.0019223294 0.0028513988 -19.631423 0 1131800 -19.631423 -19.631423 -0.0044810936 -0.0049015036 -0.0033753854 -0.0051663918 -19.631423 0 1131900 -19.631423 -19.631423 -0.00059448586 0.0044593157 -0.0014579699 -0.0047848034 -19.631423 0 1132000 -19.631423 -19.631423 -0.0015723639 -0.0014159887 -0.0025805381 -0.00072056473 -19.631423 0 1132100 -19.631423 -19.631423 0.00017130693 0.00013624996 0.00033622501 4.1445819e-05 -19.631423 0 1132200 -19.631423 -19.631423 -5.5281859e-05 -5.9582106e-05 -3.4084744e-05 -7.2178726e-05 -19.631423 0 1132300 -19.631423 -19.631423 3.9486521e-06 4.8437966e-06 2.8012566e-06 4.2009029e-06 -19.631423 0 1132311 -19.631423 -19.631423 2.1968738e-09 2.4426429e-08 -4.956534e-08 3.1729532e-08 -19.631423 0 Loop time of 22.6535 on 1 procs for 1408 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 = -19.6299941974 -19.6314228546 -19.6314228546 Force two-norm initial, final = 0.219902 6.41406e-09 Force max component initial, final = 0.216357 1.69325e-09 Final line search alpha, max atom move = 0.5 8.46627e-10 Iterations, force evaluations = 1408 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.078 | 22.078 | 22.078 | 0.0 | 97.46 Neigh | 0.12044 | 0.12044 | 0.12044 | 0.0 | 0.53 Comm | 0.1278 | 0.1278 | 0.1278 | 0.0 | 0.56 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.0017154 | 0.0017154 | 0.0017154 | 0.0 | 0.01 Other | | 0.3255 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134394 ave 134394 max 134394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134394 Ave neighs/atom = 1158.57 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 : 1132311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132311 -19.632396 -19.632396 -1.2272179 -0.25934035 0.42389507 -3.8462085 -19.632396 0 1132400 -19.632405 -19.632405 0.0096690339 -0.0087534732 0.024582912 0.013177663 -19.632405 0 1132500 -19.632405 -19.632405 -8.6540308e-05 -0.00052514078 0.0025556351 -0.0022901153 -19.632405 0 1132600 -19.632405 -19.632405 0.0012512432 0.00094253774 -0.0015331253 0.0043443172 -19.632405 0 1132700 -19.632405 -19.632405 -0.00027330793 -0.00047190929 -0.00052437393 0.00017635942 -19.632405 0 1132800 -19.632405 -19.632405 0.00034638139 0.00071717025 0.00099215218 -0.00067017825 -19.632405 0 1132900 -19.632405 -19.632405 2.1129946e-07 -1.5065862e-08 3.1072999e-08 6.1789126e-07 -19.632405 0 1133000 -19.632405 -19.632405 -3.5049513e-07 2.6105562e-07 -3.8174912e-07 -9.307919e-07 -19.632405 0 1133023 -19.632405 -19.632405 7.5724214e-11 1.5194532e-09 -7.9775793e-10 -4.9452267e-10 -19.632405 0 Loop time of 10.9082 on 1 procs for 712 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 = -19.6323959288 -19.632405171 -19.632405171 Force two-norm initial, final = 0.0165685 6.49884e-11 Force max component initial, final = 0.0161846 1.44302e-11 Final line search alpha, max atom move = 0.5 7.21508e-12 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.68 | 10.68 | 10.68 | 0.0 | 97.91 Neigh | 0.011617 | 0.011617 | 0.011617 | 0.0 | 0.11 Comm | 0.059334 | 0.059334 | 0.059334 | 0.0 | 0.54 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.00078368 | 0.00078368 | 0.00078368 | 0.0 | 0.01 Other | | 0.1559 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134346 ave 134346 max 134346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134346 Ave neighs/atom = 1158.16 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 : 1133023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133023 -19.621218 -19.621218 14.056925 -2.2006735 0.065971424 44.305476 -19.621218 0 1133100 -19.622269 -19.622269 0.11466137 1.8856376 1.1435864 -2.6852399 -19.622269 0 1133200 -19.622285 -19.622285 -0.17422217 0.041218488 -0.25253273 -0.31135227 -19.622285 0 1133300 -19.622289 -19.622289 0.24896066 0.39360063 0.26935479 0.083926551 -19.622289 0 1133400 -19.62229 -19.62229 0.0015577474 -0.063133495 0.072794402 -0.0049876649 -19.62229 0 1133500 -19.622291 -19.622291 0.015007255 0.013396319 0.021179417 0.01044603 -19.622291 0 1133600 -19.622291 -19.622291 0.015800161 0.010294383 0.020096678 0.017009421 -19.622291 0 1133700 -19.622291 -19.622291 -0.0093110381 -0.0042867622 -0.018245096 -0.0054012565 -19.622291 0 1133800 -19.622291 -19.622291 -0.00030725329 0.00033121241 -0.0010873267 -0.00016564562 -19.622291 0 1133900 -19.622291 -19.622291 -0.00030137164 0.00013196943 -0.0010783979 4.2313495e-05 -19.622291 0 1134000 -19.622291 -19.622291 -0.00024776773 1.2721923e-05 -0.0012783252 0.00052230007 -19.622291 0 1134080 -19.622291 -19.622291 -5.9334093e-07 -2.5327739e-06 9.2793971e-07 -1.7518859e-07 -19.622291 0 Loop time of 16.3101 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6212183262 -19.6222907941 -19.6222907941 Force two-norm initial, final = 0.189565 2.70338e-07 Force max component initial, final = 0.186426 5.24318e-08 Final line search alpha, max atom move = 0.5 2.62159e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.909 | 15.909 | 15.909 | 0.0 | 97.54 Neigh | 0.075354 | 0.075354 | 0.075354 | 0.0 | 0.46 Comm | 0.091815 | 0.091815 | 0.091815 | 0.0 | 0.56 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0011818 | 0.0011818 | 0.0011818 | 0.0 | 0.01 Other | | 0.2326 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134262 ave 134262 max 134262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134262 Ave neighs/atom = 1157.43 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134080 -19.6131 -19.6131 11.680574 -2.3426976 0.12944362 37.254977 -19.6131 0 1134100 -19.613752 -19.613752 -1.2168864 -5.3735921 3.4142924 -1.6913594 -19.613752 0 1134200 -19.613866 -19.613866 0.028595913 -0.09108715 -0.045867524 0.22274241 -19.613866 0 1134300 -19.613867 -19.613867 -0.095644666 -0.21321542 -0.14896686 0.075248277 -19.613867 0 1134400 -19.613868 -19.613868 0.010609381 0.020059129 -0.02299808 0.034767093 -19.613868 0 1134500 -19.613868 -19.613868 -0.010659281 -0.00088759016 0.010408129 -0.041498383 -19.613868 0 1134600 -19.613868 -19.613868 -0.0072120513 -0.027533108 0.0020917 0.0038052536 -19.613868 0 1134700 -19.613868 -19.613868 -0.0013073864 0.0020426727 -0.0045513188 -0.001413513 -19.613868 0 1134800 -19.613868 -19.613868 -0.00039093659 -0.0005928267 -0.0011353092 0.00055532615 -19.613868 0 1134900 -19.613868 -19.613868 -0.00040714213 -0.00042838892 -0.000510634 -0.00028240349 -19.613868 0 1135000 -19.613868 -19.613868 -6.0051442e-05 0.00011692377 5.5445913e-05 -0.00035252401 -19.613868 0 1135019 -19.613868 -19.613868 7.5155951e-06 9.0517794e-06 1.2517591e-05 9.774152e-07 -19.613868 0 Loop time of 14.5011 on 1 procs for 939 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.613100424 -19.6138678006 -19.6138678006 Force two-norm initial, final = 0.159541 7.27031e-08 Force max component initial, final = 0.156833 5.27147e-08 Final line search alpha, max atom move = 1 5.27147e-08 Iterations, force evaluations = 939 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.136 | 14.136 | 14.136 | 0.0 | 97.48 Neigh | 0.075031 | 0.075031 | 0.075031 | 0.0 | 0.52 Comm | 0.081934 | 0.081934 | 0.081934 | 0.0 | 0.57 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.01 Other | | 0.207 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134214 ave 134214 max 134214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134214 Ave neighs/atom = 1157.02 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135019 -19.606544 -19.606544 9.4270982 -2.1909896 0.16901277 30.303271 -19.606544 0 1135100 -19.607025 -19.607025 0.073288924 0.55072306 -0.07049547 -0.26036082 -19.607025 0 1135200 -19.60704 -19.60704 -1.8162359 -3.2945134 -2.420601 0.26640676 -19.60704 0 1135300 -19.607058 -19.607058 -0.011806356 0.042857691 -0.087652955 0.0093761944 -19.607058 0 1135400 -19.607059 -19.607059 0.096651572 0.27653565 -0.36334682 0.37676588 -19.607059 0 1135500 -19.607059 -19.607059 0.073098871 0.05164947 0.052957141 0.11469 -19.607059 0 1135600 -19.607059 -19.607059 0.012263232 0.012242755 0.010266985 0.014279955 -19.607059 0 1135700 -19.607059 -19.607059 0.0061536413 0.0038936588 0.022551886 -0.007984621 -19.607059 0 1135778 -19.607059 -19.607059 -0.0002590204 0.00023921684 -0.00062407261 -0.00039220544 -19.607059 0 Loop time of 11.6544 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6065438767 -19.6070593731 -19.6070593731 Force two-norm initial, final = 0.129875 3.65167e-06 Force max component initial, final = 0.12762 2.62904e-06 Final line search alpha, max atom move = 1 2.62904e-06 Iterations, force evaluations = 759 1517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.374 | 11.374 | 11.374 | 0.0 | 97.60 Neigh | 0.046651 | 0.046651 | 0.046651 | 0.0 | 0.40 Comm | 0.065686 | 0.065686 | 0.065686 | 0.0 | 0.56 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.01 Other | | 0.1669 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134222 ave 134222 max 134222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134222 Ave neighs/atom = 1157.09 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 : 1135778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135778 -19.601464 -19.601464 7.2827711 -1.8592871 0.11638855 23.591212 -19.601464 0 1135800 -19.601741 -19.601741 -0.22086595 -0.023919479 0.16010339 -0.79878178 -19.601741 0 1135900 -19.601782 -19.601782 -0.039192671 -0.13889747 0.072964811 -0.051645353 -19.601782 0 1136000 -19.601783 -19.601783 -0.010760133 0.014725183 -0.11123793 0.064232349 -19.601783 0 1136100 -19.601783 -19.601783 -0.0089927849 -0.0070761333 -0.029354825 0.0094526033 -19.601783 0 1136200 -19.601783 -19.601783 0.012560328 0.0092190931 0.012835748 0.015626142 -19.601783 0 1136300 -19.601783 -19.601783 -5.8742587e-05 0.0019709506 -0.0014500824 -0.00069709595 -19.601783 0 1136400 -19.601783 -19.601783 -0.00070956989 -0.00084774791 -0.00049391201 -0.00078704977 -19.601783 0 1136500 -19.601783 -19.601783 -1.9973763e-06 -3.9316181e-05 4.3606947e-05 -1.0282895e-05 -19.601783 0 1136600 -19.601783 -19.601783 -1.6587628e-05 -2.2464894e-05 -2.8313517e-05 1.0155268e-06 -19.601783 0 1136700 -19.601783 -19.601783 1.8311961e-06 -6.5176075e-06 -1.1394754e-05 2.3405949e-05 -19.601783 0 1136800 -19.601783 -19.601783 8.4236575e-06 7.2285073e-06 8.6200614e-06 9.4224038e-06 -19.601783 0 1136836 -19.601783 -19.601783 -1.060011e-06 -1.0795184e-06 -1.0496758e-06 -1.0508387e-06 -19.601783 0 Loop time of 16.2732 on 1 procs for 1058 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6014644861 -19.6017827912 -19.6017827912 Force two-norm initial, final = 0.101173 8.65164e-09 Force max component initial, final = 0.0993866 4.54919e-09 Final line search alpha, max atom move = 1 4.54919e-09 Iterations, force evaluations = 1058 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.882 | 15.882 | 15.882 | 0.0 | 97.60 Neigh | 0.066282 | 0.066282 | 0.066282 | 0.0 | 0.41 Comm | 0.091428 | 0.091428 | 0.091428 | 0.0 | 0.56 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.00 Modify | 0.0011671 | 0.0011671 | 0.0011671 | 0.0 | 0.01 Other | | 0.2319 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134285 ave 134285 max 134285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134285 Ave neighs/atom = 1157.63 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 : 1136836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136836 -19.597791 -19.597791 5.2400169 -1.4322028 0.11517891 17.037075 -19.597791 0 1136900 -19.597959 -19.597959 -0.015777544 0.069575511 -0.33444494 0.2175368 -19.597959 0 1137000 -19.59796 -19.59796 -0.047427627 0.0069540139 -0.16733117 0.018094278 -19.59796 0 1137100 -19.59796 -19.59796 -0.03921756 -0.086526731 -0.096469038 0.065343088 -19.59796 0 1137200 -19.597962 -19.597962 -0.11003556 -0.090557203 -0.020385407 -0.21916408 -19.597962 0 1137300 -19.597963 -19.597963 -0.0022733865 0.0076187052 -0.005103384 -0.0093354807 -19.597963 0 1137400 -19.597963 -19.597963 -0.0017656554 -0.0046072687 -0.0068148732 0.0061251758 -19.597963 0 1137500 -19.597963 -19.597963 -5.3000312e-05 -0.0033005641 0.0022756532 0.00086590997 -19.597963 0 1137600 -19.597963 -19.597963 -0.0007154308 -0.00069967097 -5.8128099e-05 -0.0013884933 -19.597963 0 1137700 -19.597963 -19.597963 0.00052800455 0.00046919668 0.00057896759 0.00053584939 -19.597963 0 1137800 -19.597963 -19.597963 -1.7748985e-05 -1.812425e-05 -2.5144036e-05 -9.9786683e-06 -19.597963 0 1137862 -19.597963 -19.597963 -3.3338983e-06 -1.4786306e-05 -1.6797097e-06 6.4643213e-06 -19.597963 0 Loop time of 15.7188 on 1 procs for 1026 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5977911761 -19.5979630547 -19.5979630547 Force two-norm initial, final = 0.0731247 7.40926e-08 Force max component initial, final = 0.0717942 6.23227e-08 Final line search alpha, max atom move = 1 6.23227e-08 Iterations, force evaluations = 1026 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.375 | 15.375 | 15.375 | 0.0 | 97.81 Neigh | 0.031251 | 0.031251 | 0.031251 | 0.0 | 0.20 Comm | 0.086831 | 0.086831 | 0.086831 | 0.0 | 0.55 Output | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.00 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.01 Other | | 0.2245 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134274 ave 134274 max 134274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134274 Ave neighs/atom = 1157.53 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 : 1137862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137862 -19.595466 -19.595466 3.2771711 -0.98017105 0.066069236 10.745615 -19.595466 0 1137900 -19.595535 -19.595535 -1.0360409 -1.2768661 -0.20122438 -1.6300324 -19.595535 0 1138000 -19.595537 -19.595537 0.18441688 0.36102967 -0.33455467 0.52677564 -19.595537 0 1138100 -19.595538 -19.595538 -0.037454567 -0.15955127 0.079349267 -0.032161696 -19.595538 0 1138200 -19.595539 -19.595539 0.0089419565 0.16221036 -0.037605843 -0.097778649 -19.595539 0 1138300 -19.595539 -19.595539 0.024986955 0.037492244 0.018990946 0.018477673 -19.595539 0 1138400 -19.595539 -19.595539 0.0014465038 0.0010220014 0.0030126604 0.00030484969 -19.595539 0 1138500 -19.595539 -19.595539 5.7815953e-05 0.00030258354 9.0546681e-05 -0.00021968236 -19.595539 0 1138600 -19.595539 -19.595539 -9.3609918e-05 -0.00010051873 -9.3709452e-05 -8.6601569e-05 -19.595539 0 1138700 -19.595539 -19.595539 8.4624419e-05 3.2167608e-05 0.00017914221 4.2563439e-05 -19.595539 0 1138800 -19.595539 -19.595539 -2.5076587e-08 -1.7593554e-07 7.2146597e-08 2.855918e-08 -19.595539 0 1138900 -19.595539 -19.595539 9.5473322e-09 -1.5971015e-09 3.3179068e-08 -2.9399702e-09 -19.595539 0 1138913 -19.595539 -19.595539 -7.4888148e-09 -9.8897104e-09 1.2947285e-08 -2.5524019e-08 -19.595539 0 Loop time of 16.1376 on 1 procs for 1051 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5954657784 -19.5955392364 -19.5955392364 Force two-norm initial, final = 0.0461917 1.3055e-10 Force max component initial, final = 0.045291 1.0758e-10 Final line search alpha, max atom move = 1 1.0758e-10 Iterations, force evaluations = 1051 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.788 | 15.788 | 15.788 | 0.0 | 97.83 Neigh | 0.028006 | 0.028006 | 0.028006 | 0.0 | 0.17 Comm | 0.088773 | 0.088773 | 0.088773 | 0.0 | 0.55 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.01 Other | | 0.2313 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134285 ave 134285 max 134285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134285 Ave neighs/atom = 1157.63 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 : 1138913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138913 -19.594453 -19.594453 1.4597486 -0.39298486 0.029053586 4.7431772 -19.594453 0 1139000 -19.594472 -19.594472 -0.16472252 0.074013286 -0.3326992 -0.23548163 -19.594472 0 1139100 -19.594472 -19.594472 0.075204345 0.12358556 0.0020004501 0.10002703 -19.594472 0 1139200 -19.594472 -19.594472 0.014113496 -0.032249674 0.024752063 0.049838098 -19.594472 0 1139300 -19.594472 -19.594472 -0.026474607 0.0059686947 -0.0066952973 -0.078697219 -19.594472 0 1139400 -19.594472 -19.594472 -0.00069349227 -0.0013704646 -0.0012319871 0.00052197494 -19.594472 0 1139500 -19.594472 -19.594472 0.0008164909 0.00069840437 0.00055768038 0.001193388 -19.594472 0 1139510 -19.594472 -19.594472 -2.5886127e-05 2.7708977e-05 3.5019854e-05 -0.00014038721 -19.594472 0 Loop time of 9.15402 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.594452611 -19.5944721137 -19.5944721137 Force two-norm initial, final = 0.0204819 6.77783e-07 Force max component initial, final = 0.0199942 5.91785e-07 Final line search alpha, max atom move = 1 5.91785e-07 Iterations, force evaluations = 597 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.955 | 8.955 | 8.955 | 0.0 | 97.83 Neigh | 0.016544 | 0.016544 | 0.016544 | 0.0 | 0.18 Comm | 0.050517 | 0.050517 | 0.050517 | 0.0 | 0.55 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.00 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.01 Other | | 0.1311 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134277 ave 134277 max 134277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134277 Ave neighs/atom = 1157.56 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 : 1139510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139510 -19.594737 -19.594737 -0.36457998 0.12376808 -0.044970492 -1.1725375 -19.594737 0 1139600 -19.594744 -19.594744 -0.019133835 -0.018450706 -0.042918339 0.0039675414 -19.594744 0 1139700 -19.594744 -19.594744 -0.029955074 -0.045302976 -0.010186364 -0.034375881 -19.594744 0 1139800 -19.594744 -19.594744 -0.013346887 -0.0148211 -0.0061905704 -0.019028991 -19.594744 0 1139900 -19.594744 -19.594744 -0.013194043 -0.014211372 -0.01325217 -0.012118586 -19.594744 0 1140000 -19.594744 -19.594744 -0.0086905842 -0.0062153558 -0.0074897989 -0.012366598 -19.594744 0 1140100 -19.594744 -19.594744 -0.00081774773 0.0004403607 -0.00066293043 -0.0022306735 -19.594744 0 1140200 -19.594744 -19.594744 0.00013097099 0.0017761318 6.2893199e-06 -0.0013895082 -19.594744 0 1140300 -19.594744 -19.594744 0.0014608009 0.0017936412 0.0014071408 0.0011816208 -19.594744 0 1140400 -19.594744 -19.594744 0.00031554355 0.0012001119 -9.6721618e-05 -0.00015675969 -19.594744 0 1140500 -19.594744 -19.594744 -4.6154573e-06 0.00014259363 0.0003035924 -0.0004600324 -19.594744 0 1140529 -19.594744 -19.594744 0.0001410872 0.00029546808 0.00014168336 -1.3889852e-05 -19.594744 0 Loop time of 15.6543 on 1 procs for 1019 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5947367845 -19.5947439792 -19.5947439792 Force two-norm initial, final = 0.00554836 1.4044e-06 Force max component initial, final = 0.00494296 1.24556e-06 Final line search alpha, max atom move = 1 1.24556e-06 Iterations, force evaluations = 1019 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.336 | 15.336 | 15.336 | 0.0 | 97.97 Neigh | 0.007858 | 0.007858 | 0.007858 | 0.0 | 0.05 Comm | 0.085231 | 0.085231 | 0.085231 | 0.0 | 0.54 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0011103 | 0.0011103 | 0.0011103 | 0.0 | 0.01 Other | | 0.2236 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134285 ave 134285 max 134285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134285 Ave neighs/atom = 1157.63 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 : 1140529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140529 -19.596325 -19.596325 -2.1159668 0.61609568 -0.085952966 -6.878043 -19.596325 0 1140600 -19.596359 -19.596359 -0.15430602 0.20502549 -0.48593874 -0.18200481 -19.596359 0 1140700 -19.59636 -19.59636 0.15889722 0.14632587 0.27092766 0.059438139 -19.59636 0 1140800 -19.59636 -19.59636 6.2083576e-05 0.024570905 -0.016090249 -0.0082944051 -19.59636 0 1140900 -19.59636 -19.59636 -0.039835848 0.00074197862 -0.025339256 -0.094910268 -19.59636 0 1141000 -19.59636 -19.59636 -0.0014782452 0.0013891037 -0.0053851183 -0.00043872089 -19.59636 0 1141100 -19.59636 -19.59636 -0.00048646667 -0.00032379115 8.0393277e-05 -0.0012160021 -19.59636 0 1141142 -19.59636 -19.59636 -7.3447109e-05 0.00021295625 0.00023754107 -0.00067083864 -19.59636 0 Loop time of 9.42701 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5963248086 -19.5963600351 -19.5963600351 Force two-norm initial, final = 0.0296067 3.15e-06 Force max component initial, final = 0.0289947 2.82794e-06 Final line search alpha, max atom move = 1 2.82794e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2196 | 9.2196 | 9.2196 | 0.0 | 97.80 Neigh | 0.019502 | 0.019502 | 0.019502 | 0.0 | 0.21 Comm | 0.052037 | 0.052037 | 0.052037 | 0.0 | 0.55 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.01 Other | | 0.135 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134232 ave 134232 max 134232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134232 Ave neighs/atom = 1157.17 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 : 1141142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141142 -19.599242 -19.599242 -3.826038 1.0824396 -0.10147056 -12.459083 -19.599242 0 1141200 -19.599342 -19.599342 1.2662981 2.2457828 2.5045316 -0.95142007 -19.599342 0 1141300 -19.599345 -19.599345 0.020778276 0.077111239 -0.011427885 -0.0033485252 -19.599345 0 1141400 -19.599345 -19.599345 -0.015813359 -0.14961613 0.070702061 0.031473988 -19.599345 0 1141500 -19.599345 -19.599345 -0.04741235 -0.061740846 -0.046546053 -0.03395015 -19.599345 0 1141600 -19.599345 -19.599345 -0.0017541283 -0.011850771 0.018038623 -0.011450236 -19.599345 0 1141700 -19.599345 -19.599345 -0.00077612314 -0.0055575286 -0.0019581411 0.0051873003 -19.599345 0 1141800 -19.599345 -19.599345 -2.278758e-05 2.967621e-05 -8.2407656e-05 -1.5631295e-05 -19.599345 0 1141868 -19.599345 -19.599345 -4.6137914e-07 7.4856014e-06 -4.1492671e-06 -4.7204717e-06 -19.599345 0 Loop time of 11.1619 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5992422032 -19.5993453379 -19.5993453379 Force two-norm initial, final = 0.0535062 1.84334e-07 Force max component initial, final = 0.0525173 3.68917e-08 Final line search alpha, max atom move = 0.5 1.84458e-08 Iterations, force evaluations = 726 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.912 | 10.912 | 10.912 | 0.0 | 97.76 Neigh | 0.028116 | 0.028116 | 0.028116 | 0.0 | 0.25 Comm | 0.061876 | 0.061876 | 0.061876 | 0.0 | 0.55 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.01 Other | | 0.1592 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134236 ave 134236 max 134236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134236 Ave neighs/atom = 1157.21 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 : 1141868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141868 -19.603536 -19.603536 -5.5530167 1.4656319 -0.14568917 -17.978993 -19.603536 0 1141900 -19.603725 -19.603725 -0.27899962 0.58487086 -0.062459513 -1.3594102 -19.603725 0 1142000 -19.603745 -19.603745 0.07973404 -0.11336687 0.14044135 0.21212763 -19.603745 0 1142100 -19.603746 -19.603746 0.033567195 0.0555424 -0.075285757 0.12044494 -19.603746 0 1142200 -19.603746 -19.603746 0.071513475 -0.045997837 0.13367791 0.12686035 -19.603746 0 1142300 -19.603748 -19.603748 0.02750299 0.011090677 0.045900564 0.025517728 -19.603748 0 1142400 -19.603748 -19.603748 0.00063533042 -0.00035423413 0.0037204867 -0.0014602613 -19.603748 0 1142500 -19.603748 -19.603748 8.5857937e-05 4.5652665e-05 0.00014113359 7.0787554e-05 -19.603748 0 1142503 -19.603748 -19.603748 -2.2686631e-05 -6.3524482e-05 7.9920997e-06 -1.252751e-05 -19.603748 0 Loop time of 9.79726 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6035364385 -19.6037481106 -19.6037481106 Force two-norm initial, final = 0.077137 4.78502e-07 Force max component initial, final = 0.075773 2.6766e-07 Final line search alpha, max atom move = 1 2.6766e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5418 | 9.5418 | 9.5418 | 0.0 | 97.39 Neigh | 0.058502 | 0.058502 | 0.058502 | 0.0 | 0.60 Comm | 0.056262 | 0.056262 | 0.056262 | 0.0 | 0.57 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.01 Other | | 0.1397 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134241 ave 134241 max 134241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134241 Ave neighs/atom = 1157.25 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142503 -19.609274 -19.609274 -7.2839227 1.7261407 -0.17435005 -23.403559 -19.609274 0 1142600 -19.609631 -19.609631 0.78868925 1.1971274 1.0618556 0.10708472 -19.609631 0 1142700 -19.609635 -19.609635 -0.079793186 -0.058308964 0.032313271 -0.21338387 -19.609635 0 1142800 -19.609635 -19.609635 0.032538158 0.019974452 0.066693288 0.010946733 -19.609635 0 1142900 -19.609635 -19.609635 -0.0091682437 -0.031208887 -0.0040768401 0.0077809963 -19.609635 0 1143000 -19.609635 -19.609635 1.8314198e-05 0.00021514923 0.00019554886 -0.0003557555 -19.609635 0 1143100 -19.609635 -19.609635 -1.0897658e-05 -6.0225275e-05 -0.00012391542 0.00015144772 -19.609635 0 1143200 -19.609635 -19.609635 3.6272851e-07 9.482806e-07 2.3815233e-06 -2.2416184e-06 -19.609635 0 1143214 -19.609635 -19.609635 3.8657545e-09 -3.6012667e-07 -2.0884555e-07 5.8056948e-07 -19.609635 0 Loop time of 10.9933 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6092735297 -19.6096353774 -19.6096353774 Force two-norm initial, final = 0.100328 3.61871e-09 Force max component initial, final = 0.0986126 2.44626e-09 Final line search alpha, max atom move = 0.5 1.22313e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.679 | 10.679 | 10.679 | 0.0 | 97.14 Neigh | 0.093816 | 0.093816 | 0.093816 | 0.0 | 0.85 Comm | 0.064076 | 0.064076 | 0.064076 | 0.0 | 0.58 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.00 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.01 Other | | 0.1556 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134341 ave 134341 max 134341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134341 Ave neighs/atom = 1158.11 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 : 1143214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143214 -19.616533 -19.616533 -9.0083999 1.9016609 -0.20619319 -28.720667 -19.616533 0 1143300 -19.617061 -19.617061 0.52677566 0.64265851 2.0039028 -1.0662344 -19.617061 0 1143400 -19.617076 -19.617076 0.22203912 0.53445377 -0.45906016 0.59072375 -19.617076 0 1143500 -19.617084 -19.617084 0.170243 0.21450526 -0.18029152 0.47651525 -19.617084 0 1143600 -19.617087 -19.617087 0.020834929 0.018689184 0.042085459 0.0017301451 -19.617087 0 1143700 -19.617088 -19.617088 0.0099278068 0.0095333488 6.4736295e-05 0.020185335 -19.617088 0 1143800 -19.617088 -19.617088 0.0068313459 0.010894816 0.00697289 0.0026263318 -19.617088 0 1143900 -19.617088 -19.617088 0.0017542402 0.00016039847 0.0040708959 0.0010314263 -19.617088 0 1144000 -19.617088 -19.617088 0.00010641809 0.00320465 -0.006184434 0.0032990383 -19.617088 0 1144100 -19.617088 -19.617088 0.002689662 -0.0018373724 0.0099738062 -6.744781e-05 -19.617088 0 1144200 -19.617088 -19.617088 -0.0027706152 -0.000731752 -0.0056304794 -0.0019496141 -19.617088 0 1144286 -19.617088 -19.617088 -3.3907635e-05 -3.7633454e-05 -8.1446824e-05 1.7357373e-05 -19.617088 0 Loop time of 16.5675 on 1 procs for 1072 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 = -19.6165333482 -19.6170878709 -19.6170878709 Force two-norm initial, final = 0.123041 9.94977e-07 Force max component initial, final = 0.120981 3.42968e-07 Final line search alpha, max atom move = 0.5 1.71484e-07 Iterations, force evaluations = 1072 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.115 | 16.115 | 16.115 | 0.0 | 97.27 Neigh | 0.11921 | 0.11921 | 0.11921 | 0.0 | 0.72 Comm | 0.09555 | 0.09555 | 0.09555 | 0.0 | 0.58 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0012054 | 0.0012054 | 0.0012054 | 0.0 | 0.01 Other | | 0.2359 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134327 ave 134327 max 134327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134327 Ave neighs/atom = 1157.99 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144286 -19.625399 -19.625399 -10.726838 1.8871306 -0.13855204 -33.929091 -19.625399 0 1144300 -19.625976 -19.625976 4.5717023 1.6789367 7.6232854 4.4128848 -19.625976 0 1144400 -19.626183 -19.626183 0.072103132 0.030669863 0.051019338 0.13462019 -19.626183 0 1144500 -19.626187 -19.626187 0.0073412491 0.10613934 -0.11906463 0.034949036 -19.626187 0 1144600 -19.626188 -19.626188 -0.0241628 -0.011768565 0.035744679 -0.096464515 -19.626188 0 1144700 -19.626188 -19.626188 -0.007627082 -0.022587629 0.039234652 -0.039528269 -19.626188 0 1144800 -19.626188 -19.626188 -0.014252962 -0.0064282891 -0.035246153 -0.0010844442 -19.626188 0 1144900 -19.626188 -19.626188 0.0045147465 0.004390802 0.0040125476 0.0051408898 -19.626188 0 1145000 -19.626188 -19.626188 0.00038190676 0.0013151181 -0.00028192706 0.0001125292 -19.626188 0 1145042 -19.626188 -19.626188 -0.0019739805 -0.0023649258 -0.0020767836 -0.001480232 -19.626188 0 Loop time of 11.6934 on 1 procs for 756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6253985685 -19.6261876167 -19.6261876167 Force two-norm initial, final = 0.14524 1.47984e-05 Force max component initial, final = 0.142868 9.95337e-06 Final line search alpha, max atom move = 1 9.95337e-06 Iterations, force evaluations = 756 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.355 | 11.355 | 11.355 | 0.0 | 97.11 Neigh | 0.10274 | 0.10274 | 0.10274 | 0.0 | 0.88 Comm | 0.068285 | 0.068285 | 0.068285 | 0.0 | 0.58 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.01 Other | | 0.1661 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134424 ave 134424 max 134424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134424 Ave neighs/atom = 1158.83 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 : 1145042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145042 -19.635939 -19.635939 -12.506905 1.5640756 -0.06087746 -39.023912 -19.635939 0 1145100 -19.63694 -19.63694 0.21866377 -0.54258541 1.2734508 -0.074874053 -19.63694 0 1145200 -19.63699 -19.63699 0.39683413 0.39372504 0.045118619 0.75165874 -19.63699 0 1145300 -19.636996 -19.636996 0.24103913 0.46685272 -0.083011164 0.33927584 -19.636996 0 1145400 -19.637001 -19.637001 0.035314272 0.046412014 0.021517071 0.038013731 -19.637001 0 1145500 -19.637001 -19.637001 0.028606915 0.034006641 -2.4419655e-05 0.051838524 -19.637001 0 1145600 -19.637001 -19.637001 -0.00018959217 -0.001132256 -0.00021444263 0.00077792209 -19.637001 0 1145700 -19.637001 -19.637001 -1.8753369e-05 -1.2292704e-05 -5.2592629e-05 8.6252241e-06 -19.637001 0 1145747 -19.637001 -19.637001 -1.9427865e-08 1.4233224e-07 -3.2080298e-07 1.2018714e-07 -19.637001 0 Loop time of 10.9449 on 1 procs for 705 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 = -19.6359394259 -19.6370013468 -19.6370013468 Force two-norm initial, final = 0.166892 2.43911e-09 Force max component initial, final = 0.16425 1.34965e-09 Final line search alpha, max atom move = 0.5 6.74824e-10 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.622 | 10.622 | 10.622 | 0.0 | 97.05 Neigh | 0.10195 | 0.10195 | 0.10195 | 0.0 | 0.93 Comm | 0.064266 | 0.064266 | 0.064266 | 0.0 | 0.59 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.01 Other | | 0.1557 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134380 ave 134380 max 134380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134380 Ave neighs/atom = 1158.45 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 : 1145747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145747 -19.648188 -19.648188 -14.167158 1.0082908 0.096024938 -43.605789 -19.648188 0 1145800 -19.649454 -19.649454 0.14864367 0.79829711 1.2612808 -1.6136469 -19.649454 0 1145900 -19.649538 -19.649538 -0.15320316 0.095383869 -0.47390884 -0.081084514 -19.649538 0 1146000 -19.649545 -19.649545 -0.093947706 -0.10134589 -0.10841339 -0.072083844 -19.649545 0 1146100 -19.649545 -19.649545 0.023925138 -0.082380735 -0.033102414 0.18725856 -19.649545 0 1146200 -19.649546 -19.649546 -0.006400793 -0.0050536724 -0.0074742767 -0.00667443 -19.649546 0 1146300 -19.649546 -19.649546 -0.0012783402 -0.0036679586 0.0014235566 -0.0015906185 -19.649546 0 1146400 -19.649546 -19.649546 -0.0028780149 -0.0048362541 -0.0024713581 -0.0013264326 -19.649546 0 1146500 -19.649546 -19.649546 -0.0003220789 -0.0004003898 -0.00024962369 -0.00031622321 -19.649546 0 1146600 -19.649546 -19.649546 1.3936495e-05 1.0728379e-05 1.738024e-05 1.3700866e-05 -19.649546 0 1146700 -19.649546 -19.649546 -2.4135951e-06 -4.4722339e-06 -5.0117533e-07 -2.267376e-06 -19.649546 0 1146800 -19.649546 -19.649546 3.109017e-07 -8.4796402e-08 7.1498761e-07 3.0251389e-07 -19.649546 0 1146864 -19.649546 -19.649546 -1.5720503e-08 5.6671174e-08 -7.0995452e-08 -3.283723e-08 -19.649546 0 Loop time of 17.3269 on 1 procs for 1117 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6481881957 -19.6495455405 -19.6495455405 Force two-norm initial, final = 0.186365 4.08088e-10 Force max component initial, final = 0.183443 2.9852e-10 Final line search alpha, max atom move = 1 2.9852e-10 Iterations, force evaluations = 1117 2231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.812 | 16.812 | 16.812 | 0.0 | 97.03 Neigh | 0.16548 | 0.16548 | 0.16548 | 0.0 | 0.96 Comm | 0.10179 | 0.10179 | 0.10179 | 0.0 | 0.59 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.00 Modify | 0.0013344 | 0.0013344 | 0.0013344 | 0.0 | 0.01 Other | | 0.2462 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134478 ave 134478 max 134478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134478 Ave neighs/atom = 1159.29 Neighbor list builds = 84 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1146864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146864 -19.662071 -19.662071 -15.666462 0.050986548 0.42882633 -47.4792 -19.662071 0 1146900 -19.663559 -19.663559 0.14999872 2.7502639 -0.8939227 -1.406345 -19.663559 0 1147000 -19.663713 -19.663713 -0.098282363 -0.14597715 -0.39371779 0.24484786 -19.663713 0 1147100 -19.663716 -19.663716 0.10718647 0.16241681 -0.032840306 0.1919829 -19.663716 0 1147200 -19.663716 -19.663716 0.0032350707 0.0065965457 -0.0024117158 0.005520382 -19.663716 0 1147300 -19.663716 -19.663716 2.7069767e-06 2.7317413e-05 -7.141055e-05 5.2214068e-05 -19.663716 0 1147328 -19.663716 -19.663716 0.00012836347 0.00072748434 0.00038127117 -0.00072366511 -19.663716 0 Loop time of 7.26466 on 1 procs for 464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6620713562 -19.6637158487 -19.6637158487 Force two-norm initial, final = 0.202844 4.63061e-06 Force max component initial, final = 0.199627 3.05659e-06 Final line search alpha, max atom move = 1 3.05659e-06 Iterations, force evaluations = 464 927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9871 | 6.9871 | 6.9871 | 0.0 | 96.18 Neigh | 0.12924 | 0.12924 | 0.12924 | 0.0 | 1.78 Comm | 0.04552 | 0.04552 | 0.04552 | 0.0 | 0.63 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.00 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.01 Other | | 0.1022 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134609 ave 134609 max 134609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134609 Ave neighs/atom = 1160.42 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147328 -19.677321 -19.677321 -16.75696 -1.3055435 1.0071255 -49.972462 -19.677321 0 1147400 -19.679128 -19.679128 -3.4170393 -3.2866724 -2.1692543 -4.7951914 -19.679128 0 1147500 -19.679186 -19.679186 -0.013901462 -0.11383402 -0.037769212 0.10989885 -19.679186 0 1147600 -19.679187 -19.679187 -0.065144502 -0.09958755 -0.05388003 -0.041965926 -19.679187 0 1147700 -19.679187 -19.679187 0.0044373761 0.0078933369 0.00015978878 0.0052590026 -19.679187 0 1147800 -19.679187 -19.679187 -0.0017140419 -0.0011363676 -0.0022694185 -0.0017363398 -19.679187 0 1147900 -19.679187 -19.679187 0.00014044996 5.9763692e-05 0.00045163701 -9.0050822e-05 -19.679187 0 1148000 -19.679187 -19.679187 -4.8637273e-06 -2.7270743e-05 -5.8556398e-07 1.3265125e-05 -19.679187 0 1148035 -19.679187 -19.679187 1.8857298e-08 2.0972098e-08 5.2627524e-08 -1.7027728e-08 -19.679187 0 Loop time of 10.9917 on 1 procs for 707 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 = -19.677321005 -19.6791870791 -19.6791870791 Force two-norm initial, final = 0.21358 9.19053e-09 Force max component initial, final = 0.209985 1.99846e-09 Final line search alpha, max atom move = 0.5 9.99228e-10 Iterations, force evaluations = 707 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.646 | 10.646 | 10.646 | 0.0 | 96.86 Neigh | 0.12426 | 0.12426 | 0.12426 | 0.0 | 1.13 Comm | 0.065207 | 0.065207 | 0.065207 | 0.0 | 0.59 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.01 Other | | 0.1548 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134735 ave 134735 max 134735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134735 Ave neighs/atom = 1161.51 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 : 1148035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148035 -19.693341 -19.693341 -17.217805 -3.1809635 1.9303695 -50.402821 -19.693341 0 1148100 -19.695209 -19.695209 -0.40619981 -0.89131596 -0.53973968 0.21245622 -19.695209 0 1148200 -19.695273 -19.695273 0.12173826 0.33079489 -0.067144635 0.10156454 -19.695273 0 1148300 -19.695274 -19.695274 0.022323048 0.045476717 0.026834321 -0.0053418933 -19.695274 0 1148400 -19.695275 -19.695275 -0.2727352 -0.37603717 -0.12999055 -0.31217788 -19.695275 0 1148500 -19.695275 -19.695275 -0.00017234136 6.3253319e-05 -0.0010920311 0.00051175364 -19.695275 0 1148600 -19.695275 -19.695275 -3.308123e-05 4.1638129e-05 -0.00033980725 0.00019892543 -19.695275 0 1148700 -19.695275 -19.695275 -1.2782969e-05 -6.9653874e-06 -2.1188993e-05 -1.0194527e-05 -19.695275 0 1148741 -19.695275 -19.695275 -5.6575156e-10 1.0978397e-10 6.0853705e-09 -7.8924091e-09 -19.695275 0 Loop time of 11.0043 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6933409605 -19.6952749162 -19.6952749162 Force two-norm initial, final = 0.215849 1.38312e-09 Force max component initial, final = 0.211662 3.09724e-10 Final line search alpha, max atom move = 0.5 1.54862e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.645 | 10.645 | 10.645 | 0.0 | 96.73 Neigh | 0.13807 | 0.13807 | 0.13807 | 0.0 | 1.25 Comm | 0.066076 | 0.066076 | 0.066076 | 0.0 | 0.60 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.01 Other | | 0.1547 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134874 ave 134874 max 134874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134874 Ave neighs/atom = 1162.71 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 : 1148741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148741 -19.709053 -19.709053 -16.562732 -5.5256344 3.3329341 -47.495496 -19.709053 0 1148800 -19.710717 -19.710717 1.025902 0.38135329 1.7671623 0.92919041 -19.710717 0 1148900 -19.710803 -19.710803 0.025664103 0.044727944 0.023955865 0.0083084994 -19.710803 0 1149000 -19.710804 -19.710804 0.099181613 -0.043768217 0.16807104 0.17324202 -19.710804 0 1149100 -19.710804 -19.710804 0.00090620008 0.0018699723 0.0026550761 -0.0018064481 -19.710804 0 1149200 -19.710804 -19.710804 -0.00094912769 -0.0013712153 0.012330432 -0.0138066 -19.710804 0 1149300 -19.710804 -19.710804 0.012274248 0.026391051 0.008266046 0.0021656473 -19.710804 0 1149400 -19.710804 -19.710804 0.0058286804 0.0075920894 0.002191569 0.007702383 -19.710804 0 1149500 -19.710804 -19.710804 0.0010268356 -0.0033985525 -0.00022342501 0.0067024844 -19.710804 0 1149600 -19.710804 -19.710804 -0.00033900805 -0.00049153959 0.0011900349 -0.0017155195 -19.710804 0 1149700 -19.710804 -19.710804 0.00010195089 -0.00028325363 0.00020433255 0.00038477375 -19.710804 0 1149800 -19.710804 -19.710804 -1.3567575e-05 6.7816098e-05 3.3535427e-05 -0.00014205425 -19.710804 0 1149808 -19.710804 -19.710804 6.1554423e-08 -3.6547282e-07 -1.9263245e-07 7.4276853e-07 -19.710804 0 Loop time of 16.535 on 1 procs for 1067 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 = -19.709053386 -19.7108038253 -19.7108038253 Force two-norm initial, final = 0.204671 3.92915e-08 Force max component initial, final = 0.199331 7.98427e-09 Final line search alpha, max atom move = 0.5 3.99213e-09 Iterations, force evaluations = 1067 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.092 | 16.092 | 16.092 | 0.0 | 97.32 Neigh | 0.11421 | 0.11421 | 0.11421 | 0.0 | 0.69 Comm | 0.094257 | 0.094257 | 0.094257 | 0.0 | 0.57 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.01 Other | | 0.2335 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134982 ave 134982 max 134982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134982 Ave neighs/atom = 1163.64 Neighbor list builds = 58 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1149808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149808 -19.722851 -19.722851 -14.34849 -8.0646678 5.328443 -40.309244 -19.722851 0 1149900 -19.724121 -19.724121 -0.24108481 -0.13407136 -0.34005418 -0.24912889 -19.724121 0 1150000 -19.724137 -19.724137 -0.01569761 0.0075008286 -0.017058608 -0.037535051 -19.724137 0 1150100 -19.724137 -19.724137 0.01386207 -0.010556326 0.032464914 0.019677622 -19.724137 0 1150200 -19.724137 -19.724137 -0.03532409 0.052820718 -0.075750372 -0.083042616 -19.724137 0 1150300 -19.724137 -19.724137 0.0030302397 0.0018493915 -0.01601306 0.023254387 -19.724137 0 1150400 -19.724137 -19.724137 -0.00014426594 0.0065575253 -0.0012012991 -0.005789024 -19.724137 0 1150500 -19.724137 -19.724137 -0.0012310698 0.0041190324 -0.00084604529 -0.0069661965 -19.724137 0 1150600 -19.724137 -19.724137 -0.00081788392 -0.0018749178 6.4122624e-05 -0.0006428566 -19.724137 0 1150674 -19.724137 -19.724137 -0.00020908489 -3.9747943e-05 -0.00052589008 -6.1616632e-05 -19.724137 0 Loop time of 13.4422 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7228514461 -19.7241371555 -19.7241371555 Force two-norm initial, final = 0.176926 2.28758e-06 Force max component initial, final = 0.169077 2.20462e-06 Final line search alpha, max atom move = 1 2.20462e-06 Iterations, force evaluations = 866 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.092 | 13.092 | 13.092 | 0.0 | 97.40 Neigh | 0.082591 | 0.082591 | 0.082591 | 0.0 | 0.61 Comm | 0.076215 | 0.076215 | 0.076215 | 0.0 | 0.57 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.01 Other | | 0.1899 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135043 ave 135043 max 135043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135043 Ave neighs/atom = 1164.16 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 : 1150674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150674 -19.732873 -19.732873 -10.347588 -10.319145 7.7761914 -28.499812 -19.732873 0 1150700 -19.733479 -19.733479 -1.4203075 -1.3394843 -0.61588096 -2.3055572 -19.733479 0 1150800 -19.733545 -19.733545 0.73201177 1.1779674 0.26222911 0.75583878 -19.733545 0 1150900 -19.733551 -19.733551 0.059095378 -0.031022758 -0.007995454 0.21630435 -19.733551 0 1151000 -19.733551 -19.733551 0.029081804 0.012796433 -0.0056665369 0.080115516 -19.733551 0 1151100 -19.733552 -19.733552 -0.071171082 -0.11842425 -0.19385623 0.098767232 -19.733552 0 1151200 -19.733553 -19.733553 0.038726831 0.050276674 0.05297477 0.012929051 -19.733553 0 1151300 -19.733553 -19.733553 -0.021993586 -0.0068749345 -0.019187229 -0.039918594 -19.733553 0 1151400 -19.733553 -19.733553 -0.015615835 -0.036403489 -0.014870225 0.00442621 -19.733553 0 1151500 -19.733553 -19.733553 -0.0042781035 -0.0098289271 0.01040757 -0.013412954 -19.733553 0 1151600 -19.733553 -19.733553 -0.0011482365 0.00066448801 -0.00155369 -0.0025555075 -19.733553 0 1151700 -19.733553 -19.733553 -0.00010895489 -0.00023081839 -0.00023755815 0.00014151188 -19.733553 0 1151800 -19.733553 -19.733553 -1.1777366e-05 -1.2260614e-05 -1.4241613e-05 -8.829871e-06 -19.733553 0 1151900 -19.733553 -19.733553 7.1150064e-07 -3.2647256e-06 2.9778095e-06 2.4214181e-06 -19.733553 0 1152000 -19.733553 -19.733553 3.6804436e-08 1.6640909e-07 1.4198637e-08 -7.0194415e-08 -19.733553 0 1152100 -19.733553 -19.733553 7.3406592e-09 8.3946408e-09 5.3827243e-09 8.2446126e-09 -19.733553 0 1152139 -19.733553 -19.733553 1.8316974e-09 3.6554325e-09 -6.1748842e-09 8.014544e-09 -19.733553 0 Loop time of 22.705 on 1 procs for 1465 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7328734938 -19.7335527215 -19.7335527215 Force two-norm initial, final = 0.133392 4.52065e-11 Force max component initial, final = 0.119488 3.36048e-11 Final line search alpha, max atom move = 1 3.36048e-11 Iterations, force evaluations = 1465 2926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.159 | 22.159 | 22.159 | 0.0 | 97.60 Neigh | 0.094666 | 0.094666 | 0.094666 | 0.0 | 0.42 Comm | 0.12703 | 0.12703 | 0.12703 | 0.0 | 0.56 Output | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.00 Modify | 0.0015938 | 0.0015938 | 0.0015938 | 0.0 | 0.01 Other | | 0.3219 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135150 ave 135150 max 135150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135150 Ave neighs/atom = 1165.09 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 : 1152139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152139 -19.737755 -19.737755 -4.9908925 -11.785091 10.248664 -13.436251 -19.737755 0 1152200 -19.737957 -19.737957 0.11772869 0.12429194 0.21936699 0.0095271513 -19.737957 0 1152300 -19.737962 -19.737962 0.042585143 -0.10372023 -0.01696857 0.24844423 -19.737962 0 1152400 -19.737963 -19.737963 0.039539798 -0.071400825 0.025721625 0.16429859 -19.737963 0 1152500 -19.737964 -19.737964 0.096325142 0.087728148 0.30069879 -0.09945151 -19.737964 0 1152600 -19.737965 -19.737965 0.011649895 0.0054051936 -0.0041558832 0.033700375 -19.737965 0 1152700 -19.737965 -19.737965 -0.00049492463 -0.0013543118 -0.00098117956 0.0008507175 -19.737965 0 1152800 -19.737965 -19.737965 0.011980369 0.0099578724 0.020580689 0.0054025464 -19.737965 0 1152900 -19.737965 -19.737965 9.197929e-05 0.00014067654 -5.8970847e-05 0.00019423218 -19.737965 0 1153000 -19.737965 -19.737965 -3.3740281e-06 -1.5763249e-05 2.5405586e-06 3.1006059e-06 -19.737965 0 1153100 -19.737965 -19.737965 -6.1608393e-06 -5.1249989e-06 -4.7538715e-06 -8.6036476e-06 -19.737965 0 1153107 -19.737965 -19.737965 -5.7523477e-06 -1.0465701e-05 -3.2743262e-06 -3.5170156e-06 -19.737965 0 Loop time of 15 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7377553474 -19.7379651473 -19.7379651473 Force two-norm initial, final = 0.0873786 4.91909e-08 Force max component initial, final = 0.0563154 4.38671e-08 Final line search alpha, max atom move = 1 4.38671e-08 Iterations, force evaluations = 968 1935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.675 | 14.675 | 14.675 | 0.0 | 97.83 Neigh | 0.029945 | 0.029945 | 0.029945 | 0.0 | 0.20 Comm | 0.081905 | 0.081905 | 0.081905 | 0.0 | 0.55 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.01 Other | | 0.2123 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135198 ave 135198 max 135198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135198 Ave neighs/atom = 1165.5 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 : 1153107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153107 -19.737426 -19.737426 0.60289012 -12.098062 12.101301 1.8054313 -19.737426 0 1153200 -19.737486 -19.737486 0.1192998 0.14163961 0.11237868 0.1038811 -19.737486 0 1153300 -19.737488 -19.737488 -0.073239999 -0.029347694 -0.12136403 -0.06900827 -19.737488 0 1153400 -19.737488 -19.737488 0.064805115 0.010429414 0.11534693 0.068639004 -19.737488 0 1153500 -19.737488 -19.737488 -0.000634571 -0.0031382595 0.003145629 -0.0019110825 -19.737488 0 1153600 -19.737488 -19.737488 -0.0033198327 -0.0028853883 -0.0087761345 0.0017020248 -19.737488 0 1153673 -19.737488 -19.737488 -3.956278e-05 -4.0690172e-05 -5.1779619e-05 -2.621855e-05 -19.737488 0 Loop time of 8.76071 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7374259967 -19.7374879661 -19.7374879661 Force two-norm initial, final = 0.0724408 3.48968e-07 Force max component initial, final = 0.050713 2.16943e-07 Final line search alpha, max atom move = 1 2.16943e-07 Iterations, force evaluations = 566 1129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5525 | 8.5525 | 8.5525 | 0.0 | 97.62 Neigh | 0.035326 | 0.035326 | 0.035326 | 0.0 | 0.40 Comm | 0.04859 | 0.04859 | 0.04859 | 0.0 | 0.55 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.01 Other | | 0.1235 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135200 ave 135200 max 135200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135200 Ave neighs/atom = 1165.52 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 : 1153673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153673 -19.733159 -19.733159 5.0799167 -11.371053 12.811178 13.799625 -19.733159 0 1153700 -19.733306 -19.733306 1.8332125 1.0318506 1.6962756 2.7715113 -19.733306 0 1153800 -19.73332 -19.73332 -0.1210419 -0.1201314 -0.30689328 0.063898974 -19.73332 0 1153900 -19.73332 -19.73332 0.095481725 0.065321823 0.049692645 0.17143071 -19.73332 0 1154000 -19.73332 -19.73332 -0.037513067 -0.10755721 0.0061750794 -0.01115707 -19.73332 0 1154100 -19.73332 -19.73332 0.0014605287 0.015020431 0.01587587 -0.026514715 -19.73332 0 1154200 -19.73332 -19.73332 0.0067424247 0.0057844619 0.0066735143 0.0077692978 -19.73332 0 1154300 -19.73332 -19.73332 -0.0005906895 -0.0011261381 -0.0010095568 0.00036362638 -19.73332 0 1154385 -19.73332 -19.73332 -3.2807309e-06 -2.5490088e-06 -4.0318508e-06 -3.261333e-06 -19.73332 0 Loop time of 11.0206 on 1 procs for 712 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 = -19.7331591147 -19.7333201767 -19.7333201767 Force two-norm initial, final = 0.0929976 2.19315e-07 Force max component initial, final = 0.057831 4.787e-08 Final line search alpha, max atom move = 0.5 2.3935e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.759 | 10.759 | 10.759 | 0.0 | 97.63 Neigh | 0.043175 | 0.043175 | 0.043175 | 0.0 | 0.39 Comm | 0.061192 | 0.061192 | 0.061192 | 0.0 | 0.56 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.01 Other | | 0.1559 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135056 ave 135056 max 135056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135056 Ave neighs/atom = 1164.28 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 : 1154385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154385 -19.726793 -19.726793 7.7136402 -9.9805187 12.331451 20.789988 -19.726793 0 1154400 -19.727036 -19.727036 1.711227 3.1507247 0.12095715 1.8619991 -19.727036 0 1154500 -19.727093 -19.727093 -0.067209122 -0.27190937 -0.051601303 0.12188331 -19.727093 0 1154600 -19.727094 -19.727094 0.080388639 0.11974911 0.04297274 0.078444062 -19.727094 0 1154700 -19.727094 -19.727094 -0.0004559537 -0.0019343353 0.0010225931 -0.00045611894 -19.727094 0 1154800 -19.727094 -19.727094 -0.00019877113 -7.6959429e-05 0.0018489281 -0.002368282 -19.727094 0 1154859 -19.727094 -19.727094 -0.00015755956 -9.7783974e-05 -0.00024490362 -0.00012999109 -19.727094 0 Loop time of 7.33887 on 1 procs for 474 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7267932121 -19.7270940673 -19.7270940673 Force two-norm initial, final = 0.11096 1.24437e-06 Force max component initial, final = 0.0871376 1.02652e-06 Final line search alpha, max atom move = 1 1.02652e-06 Iterations, force evaluations = 474 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1659 | 7.1659 | 7.1659 | 0.0 | 97.64 Neigh | 0.027623 | 0.027623 | 0.027623 | 0.0 | 0.38 Comm | 0.040869 | 0.040869 | 0.040869 | 0.0 | 0.56 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.00 Modify | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.01 Other | | 0.1037 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135017 ave 135017 max 135017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135017 Ave neighs/atom = 1163.94 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 : 1154859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154859 -19.719917 -19.719917 8.5241187 -8.293549 10.92166 22.944245 -19.719917 0 1154900 -19.72025 -19.72025 -0.84584784 -0.56064277 -1.3539347 -0.62296604 -19.72025 0 1155000 -19.72027 -19.72027 -0.030608478 -0.017309927 -0.05673544 -0.017780068 -19.72027 0 1155100 -19.72027 -19.72027 -0.0089492522 -0.005265103 -0.016778376 -0.0048042774 -19.72027 0 1155200 -19.720271 -19.720271 -0.035053494 -0.10216424 0.010837004 -0.013833241 -19.720271 0 1155300 -19.720271 -19.720271 0.004205313 0.0086065364 0.0016946067 0.002314796 -19.720271 0 1155400 -19.720271 -19.720271 0.002311766 0.00079247381 0.0038180481 0.0023247761 -19.720271 0 1155500 -19.720271 -19.720271 0.0013823279 0.0044569534 -0.00064801336 0.00033804362 -19.720271 0 1155600 -19.720271 -19.720271 0.00010901212 0.00025140659 8.6106583e-05 -1.0476811e-05 -19.720271 0 1155700 -19.720271 -19.720271 0.0002827467 5.222529e-05 4.1593165e-05 0.00075442164 -19.720271 0 1155800 -19.720271 -19.720271 0.00010576798 0.0002174268 6.0340988e-05 3.9536134e-05 -19.720271 0 1155900 -19.720271 -19.720271 2.3946104e-06 -9.6061001e-06 3.6360876e-06 1.3153844e-05 -19.720271 0 1155916 -19.720271 -19.720271 -2.6966801e-09 6.6723396e-08 -2.6274455e-07 1.8793111e-07 -19.720271 0 Loop time of 16.3414 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7199174819 -19.7202705477 -19.7202705477 Force two-norm initial, final = 0.113634 2.72218e-08 Force max component initial, final = 0.0961863 7.92442e-09 Final line search alpha, max atom move = 0.5 3.96221e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.971 | 15.971 | 15.971 | 0.0 | 97.73 Neigh | 0.047134 | 0.047134 | 0.047134 | 0.0 | 0.29 Comm | 0.090119 | 0.090119 | 0.090119 | 0.0 | 0.55 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.01 Other | | 0.2318 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134989 ave 134989 max 134989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134989 Ave neighs/atom = 1163.7 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 : 1155916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155916 -19.713582 -19.713582 8.0418866 -6.5137969 9.0420577 21.597399 -19.713582 0 1156000 -19.71389 -19.71389 0.075526072 0.055248073 0.084184456 0.087145688 -19.71389 0 1156100 -19.71389 -19.71389 0.14170113 0.023952892 0.2565026 0.14464789 -19.71389 0 1156200 -19.713891 -19.713891 0.060405007 0.087243896 0.072760487 0.021210637 -19.713891 0 1156300 -19.713892 -19.713892 0.079017098 0.023375904 0.18683946 0.02683593 -19.713892 0 1156400 -19.713892 -19.713892 0.028899533 0.05101563 0.018818489 0.016864482 -19.713892 0 1156500 -19.713892 -19.713892 0.012954058 0.014744089 -0.0028328596 0.026950943 -19.713892 0 1156600 -19.713892 -19.713892 0.0029109441 0.00913825 -0.0017041051 0.0012986873 -19.713892 0 1156700 -19.713892 -19.713892 -3.376388e-05 0.00030836427 -0.00055296791 0.000143312 -19.713892 0 1156800 -19.713892 -19.713892 -0.00028773611 0.00010024883 -0.00078913276 -0.00017432438 -19.713892 0 1156900 -19.713892 -19.713892 0.00062768446 0.0014302107 -1.854114e-05 0.0004713838 -19.713892 0 1156973 -19.713892 -19.713892 -1.4669426e-06 -5.0185258e-06 -3.4585925e-08 6.5228407e-07 -19.713892 0 Loop time of 16.3844 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7135818558 -19.7138917049 -19.7138917049 Force two-norm initial, final = 0.103427 5.94985e-07 Force max component initial, final = 0.0905609 1.35235e-07 Final line search alpha, max atom move = 0.5 6.76176e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.98 | 15.98 | 15.98 | 0.0 | 97.53 Neigh | 0.078818 | 0.078818 | 0.078818 | 0.0 | 0.48 Comm | 0.091968 | 0.091968 | 0.091968 | 0.0 | 0.56 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.01 Other | | 0.2323 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134948 ave 134948 max 134948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134948 Ave neighs/atom = 1163.34 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 : 1156973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156973 -19.708385 -19.708385 6.6589323 -4.8785792 6.9148403 17.940536 -19.708385 0 1157000 -19.70858 -19.70858 -0.2371261 -0.42997192 -0.30285403 0.021447636 -19.70858 0 1157100 -19.708596 -19.708596 0.1531207 0.16844651 0.3824387 -0.091523116 -19.708596 0 1157200 -19.708598 -19.708598 0.15100687 0.0045916238 0.14232622 0.30610278 -19.708598 0 1157300 -19.708599 -19.708599 0.062570357 0.26650738 0.00046317622 -0.07925948 -19.708599 0 1157400 -19.708601 -19.708601 -0.00086361792 -0.0027763675 0.0037929647 -0.003607451 -19.708601 0 1157500 -19.708601 -19.708601 0.00054541737 0.00047831576 0.0016391262 -0.00048118991 -19.708601 0 1157600 -19.708601 -19.708601 8.3017741e-06 -0.00011742322 4.6823298e-05 9.5505246e-05 -19.708601 0 1157672 -19.708601 -19.708601 -8.2992524e-06 -4.3939655e-05 -3.6069967e-06 2.2648895e-05 -19.708601 0 Loop time of 10.7925 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7083851224 -19.7086013054 -19.7086013054 Force two-norm initial, final = 0.0844839 2.33523e-07 Force max component initial, final = 0.0752437 1.84334e-07 Final line search alpha, max atom move = 1 1.84334e-07 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.542 | 10.542 | 10.542 | 0.0 | 97.68 Neigh | 0.035778 | 0.035778 | 0.035778 | 0.0 | 0.33 Comm | 0.059978 | 0.059978 | 0.059978 | 0.0 | 0.56 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.01 Other | | 0.1534 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134884 ave 134884 max 134884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134884 Ave neighs/atom = 1162.79 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 : 1157672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157672 -19.704644 -19.704644 4.8306893 -3.2890758 4.7579475 13.023196 -19.704644 0 1157700 -19.704749 -19.704749 0.19322319 0.31243954 0.044671328 0.22255871 -19.704749 0 1157800 -19.704762 -19.704762 -0.1914003 -0.22333024 -0.21780758 -0.13306307 -19.704762 0 1157900 -19.704762 -19.704762 -0.035443647 -0.086987705 -0.072784793 0.053441556 -19.704762 0 1158000 -19.704762 -19.704762 -0.038132877 -0.02795194 -0.036260273 -0.050186416 -19.704762 0 1158100 -19.704762 -19.704762 -0.0022332588 -0.0090617784 0.00625911 -0.003897108 -19.704762 0 1158200 -19.704762 -19.704762 -0.0038534852 -0.0020766046 -0.0072271768 -0.0022566743 -19.704762 0 1158300 -19.704762 -19.704762 0.0018344883 0.0031861222 0.0061199705 -0.0038026276 -19.704762 0 1158400 -19.704762 -19.704762 0.0055718826 -0.011227827 0.026291956 0.0016515188 -19.704762 0 1158500 -19.704762 -19.704762 -0.00014734225 -0.0012831266 0.0005200258 0.00032107411 -19.704762 0 1158600 -19.704762 -19.704762 -0.00066429063 -0.00121398 -0.00044601093 -0.00033288095 -19.704762 0 1158700 -19.704762 -19.704762 8.4624026e-07 -1.9067819e-06 -2.4699037e-06 6.9154064e-06 -19.704762 0 1158729 -19.704762 -19.704762 -1.9045601e-08 -4.4902401e-07 4.2744342e-07 -3.5556205e-08 -19.704762 0 Loop time of 16.3408 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7046441484 -19.7047619198 -19.7047619198 Force two-norm initial, final = 0.0607403 1.38839e-08 Force max component initial, final = 0.0546303 3.55749e-09 Final line search alpha, max atom move = 0.5 1.77874e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.982 | 15.982 | 15.982 | 0.0 | 97.80 Neigh | 0.034875 | 0.034875 | 0.034875 | 0.0 | 0.21 Comm | 0.090032 | 0.090032 | 0.090032 | 0.0 | 0.55 Output | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.00 Modify | 0.0011499 | 0.0011499 | 0.0011499 | 0.0 | 0.01 Other | | 0.2325 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134815 ave 134815 max 134815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134815 Ave neighs/atom = 1162.2 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 : 1158729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158729 -19.702516 -19.702516 2.7817516 -1.787723 2.6548493 7.4781287 -19.702516 0 1158800 -19.702558 -19.702558 0.11583542 0.23758044 0.038296718 0.071629116 -19.702558 0 1158900 -19.702559 -19.702559 0.041738136 -0.0040598233 0.0049599619 0.12431427 -19.702559 0 1159000 -19.70256 -19.70256 -0.015100058 -0.013875456 -0.01500251 -0.016422208 -19.70256 0 1159100 -19.70256 -19.70256 0.0073680113 0.0071529661 0.0076964262 0.0072546417 -19.70256 0 1159200 -19.70256 -19.70256 0.0064374887 -0.0067691922 0.023086227 0.0029954312 -19.70256 0 1159300 -19.70256 -19.70256 7.6936382e-05 0.00035496809 -0.00078752458 0.00066336563 -19.70256 0 1159379 -19.70256 -19.70256 -0.00019889559 -0.00012233432 -4.3014963e-05 -0.00043133747 -19.70256 0 Loop time of 10.0089 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7025157995 -19.7025595947 -19.7025595947 Force two-norm initial, final = 0.0347449 1.89958e-06 Force max component initial, final = 0.0313739 1.80962e-06 Final line search alpha, max atom move = 1 1.80962e-06 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7913 | 9.7913 | 9.7913 | 0.0 | 97.83 Neigh | 0.019645 | 0.019645 | 0.019645 | 0.0 | 0.20 Comm | 0.054953 | 0.054953 | 0.054953 | 0.0 | 0.55 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.01 Other | | 0.1421 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134817 ave 134817 max 134817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134817 Ave neighs/atom = 1162.22 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 : 1159379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159379 -19.702068 -19.702068 0.65137184 -0.33980847 0.59742751 1.6964965 -19.702068 0 1159400 -19.702076 -19.702076 0.035113953 0.15215279 -0.025792161 -0.021018773 -19.702076 0 1159500 -19.702077 -19.702077 0.075718582 -0.084260029 0.16421813 0.14719764 -19.702077 0 1159600 -19.702077 -19.702077 -0.026056662 -0.13288784 0.0078462964 0.046871553 -19.702077 0 1159700 -19.702077 -19.702077 -0.030853382 -0.075269262 0.022313998 -0.039604883 -19.702077 0 1159800 -19.702077 -19.702077 0.011333536 -0.0059250313 0.005933656 0.033991985 -19.702077 0 1159900 -19.702077 -19.702077 0.0030013833 0.0053023618 0.0018308246 0.0018709635 -19.702077 0 1160000 -19.702077 -19.702077 0.0020261444 0.0062941085 0.00203849 -0.0022541653 -19.702077 0 1160100 -19.702077 -19.702077 0.00093842168 0.0047637114 -0.0031972337 0.0012487874 -19.702077 0 1160200 -19.702077 -19.702077 0.0013404264 0.0004313434 0.0023653582 0.0012245777 -19.702077 0 1160300 -19.702077 -19.702077 0.00016400151 0.00076001919 -0.00079032286 0.00052230819 -19.702077 0 1160400 -19.702077 -19.702077 -0.00064455406 -0.00048790523 -0.00026605302 -0.0011797039 -19.702077 0 1160444 -19.702077 -19.702077 -1.6247738e-06 4.7506392e-06 -5.3771913e-06 -4.2477694e-06 -19.702077 0 Loop time of 16.4212 on 1 procs for 1065 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 = -19.7020683622 -19.702077413 -19.702077413 Force two-norm initial, final = 0.00822537 3.06579e-07 Force max component initial, final = 0.0071181 7.07928e-08 Final line search alpha, max atom move = 0.5 3.53964e-08 Iterations, force evaluations = 1065 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.088 | 16.088 | 16.088 | 0.0 | 97.97 Neigh | 0.0078461 | 0.0078461 | 0.0078461 | 0.0 | 0.05 Comm | 0.089277 | 0.089277 | 0.089277 | 0.0 | 0.54 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.01 Other | | 0.2345 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134808 ave 134808 max 134808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134808 Ave neighs/atom = 1162.14 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 : 1160444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160444 -19.703313 -19.703313 -1.4889156 0.99717106 -1.3857336 -4.0781842 -19.703313 0 1160500 -19.703331 -19.703331 -0.0026618528 -0.010348241 -0.0069237109 0.0092863938 -19.703331 0 1160600 -19.703331 -19.703331 0.03389483 0.047017093 0.05646301 -0.001795614 -19.703331 0 1160700 -19.703331 -19.703331 0.0014889653 -0.0024736228 0.0069339284 6.5903341e-06 -19.703331 0 1160800 -19.703331 -19.703331 0.018584683 0.016213234 0.018875897 0.020664917 -19.703331 0 1160881 -19.703331 -19.703331 -0.0004610195 -0.00061474775 -0.00014095495 -0.00062735581 -19.703331 0 Loop time of 6.71852 on 1 procs for 437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7033127339 -19.7033312804 -19.7033312804 Force two-norm initial, final = 0.0190073 4.59305e-06 Force max component initial, final = 0.0171114 2.6323e-06 Final line search alpha, max atom move = 1 2.6323e-06 Iterations, force evaluations = 437 871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5734 | 6.5734 | 6.5734 | 0.0 | 97.84 Neigh | 0.011579 | 0.011579 | 0.011579 | 0.0 | 0.17 Comm | 0.037006 | 0.037006 | 0.037006 | 0.0 | 0.55 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00049925 | 0.00049925 | 0.00049925 | 0.0 | 0.01 Other | | 0.0959 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134831 ave 134831 max 134831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134831 Ave neighs/atom = 1162.34 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 : 1160881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160881 -19.706208 -19.706208 -3.4845616 2.4168112 -3.3557162 -9.5147797 -19.706208 0 1160900 -19.706268 -19.706268 -0.20391088 -0.30499089 -0.11344714 -0.19329461 -19.706268 0 1161000 -19.706278 -19.706278 0.082058521 -0.035411898 -0.021345195 0.30293265 -19.706278 0 1161100 -19.706278 -19.706278 -0.019831903 -0.027916463 -0.0023283242 -0.029250921 -19.706278 0 1161200 -19.706278 -19.706278 -0.0041309754 -0.0076406859 -0.01048453 0.0057322896 -19.706278 0 1161300 -19.706278 -19.706278 -0.0061605387 -0.0064749423 -0.0046432636 -0.0073634102 -19.706278 0 1161400 -19.706278 -19.706278 -0.0051033807 -0.0012153798 -0.0066457211 -0.0074490411 -19.706278 0 1161500 -19.706278 -19.706278 0.00011278896 -0.00037743838 0.00020548472 0.00051032054 -19.706278 0 1161600 -19.706278 -19.706278 -4.0686923e-05 0.0003642322 5.0150228e-05 -0.0005364432 -19.706278 0 1161700 -19.706278 -19.706278 -6.028498e-09 2.3953986e-08 9.408832e-08 -1.361278e-07 -19.706278 0 1161706 -19.706278 -19.706278 -3.5881088e-07 1.2444783e-07 2.7920436e-07 -1.4800848e-06 -19.706278 0 Loop time of 12.7153 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7062082687 -19.7062779881 -19.7062779881 Force two-norm initial, final = 0.0442544 6.40252e-09 Force max component initial, final = 0.0399207 6.21003e-09 Final line search alpha, max atom move = 1 6.21003e-09 Iterations, force evaluations = 825 1649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.444 | 12.444 | 12.444 | 0.0 | 97.86 Neigh | 0.019352 | 0.019352 | 0.019352 | 0.0 | 0.15 Comm | 0.069591 | 0.069591 | 0.069591 | 0.0 | 0.55 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.01 Other | | 0.1814 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134853 ave 134853 max 134853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134853 Ave neighs/atom = 1162.53 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 : 1161706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161706 -19.710644 -19.710644 -5.3226921 3.6989652 -5.2751881 -14.391853 -19.710644 0 1161800 -19.710784 -19.710784 -0.054011134 -0.26872116 -0.22256398 0.32925174 -19.710784 0 1161900 -19.710797 -19.710797 -0.0023413654 -0.021259546 0.0060014007 0.0082340493 -19.710797 0 1162000 -19.710797 -19.710797 -0.0021894451 0.0074916682 -0.010990983 -0.0030690209 -19.710797 0 1162100 -19.710797 -19.710797 -0.00074959009 -0.00073867474 -0.00089455256 -0.00061554298 -19.710797 0 1162200 -19.710797 -19.710797 -0.00053408013 -0.00036208438 -0.00030698598 -0.00093317003 -19.710797 0 1162300 -19.710797 -19.710797 0.00027379145 0.0003683845 0.00033811187 0.00011487796 -19.710797 0 1162400 -19.710797 -19.710797 0.0002473274 0.00082380253 0.00063081086 -0.00071263118 -19.710797 0 1162412 -19.710797 -19.710797 -4.655205e-07 1.2967456e-05 -1.4812345e-05 4.483274e-07 -19.710797 0 Loop time of 10.92 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7106439765 -19.7107966992 -19.7107966992 Force two-norm initial, final = 0.0671849 2.54129e-07 Force max component initial, final = 0.0603769 6.21328e-08 Final line search alpha, max atom move = 0.5 3.10664e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.655 | 10.655 | 10.655 | 0.0 | 97.57 Neigh | 0.04698 | 0.04698 | 0.04698 | 0.0 | 0.43 Comm | 0.061592 | 0.061592 | 0.061592 | 0.0 | 0.56 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.00 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.01 Other | | 0.1556 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134918 ave 134918 max 134918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134918 Ave neighs/atom = 1163.09 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 : 1162412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162412 -19.716388 -19.716388 -6.786805 5.1338214 -7.1470187 -18.347218 -19.716388 0 1162500 -19.716634 -19.716634 -0.066861507 -0.46710833 0.27175272 -0.0052289056 -19.716634 0 1162600 -19.716635 -19.716635 -0.013482212 -0.012749656 -0.023584014 -0.0041129654 -19.716635 0 1162700 -19.716635 -19.716635 0.026036781 0.053919693 0.00029658178 0.023894068 -19.716635 0 1162800 -19.716635 -19.716635 0.0016870602 -0.0010261408 0.0037463649 0.0023409566 -19.716635 0 1162900 -19.716635 -19.716635 6.6132187e-05 6.2254963e-05 -0.00024565632 0.00038179792 -19.716635 0 1163000 -19.716635 -19.716635 -1.9457081e-05 8.1619217e-06 -6.718818e-05 6.5501462e-07 -19.716635 0 1163100 -19.716635 -19.716635 -2.2797201e-06 -3.0823725e-06 -1.5708212e-06 -2.1859668e-06 -19.716635 0 1163118 -19.716635 -19.716635 6.4968113e-10 1.7138139e-09 1.1028762e-09 -8.6764667e-10 -19.716635 0 Loop time of 10.9294 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7163882993 -19.7166351448 -19.7166351448 Force two-norm initial, final = 0.0866351 3.0732e-09 Force max component initial, final = 0.0769581 8.68289e-10 Final line search alpha, max atom move = 0.5 4.34145e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.648 | 10.648 | 10.648 | 0.0 | 97.42 Neigh | 0.063876 | 0.063876 | 0.063876 | 0.0 | 0.58 Comm | 0.062005 | 0.062005 | 0.062005 | 0.0 | 0.57 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.01 Other | | 0.1547 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134899 ave 134899 max 134899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134899 Ave neighs/atom = 1162.92 Neighbor list builds = 33 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163118 -19.723004 -19.723004 -7.6178991 6.6619697 -8.904185 -20.611482 -19.723004 0 1163200 -19.72331 -19.72331 -0.46926484 -0.17065943 -0.088454261 -1.1486808 -19.72331 0 1163300 -19.723318 -19.723318 0.1636341 0.47300516 0.31644108 -0.29854395 -19.723318 0 1163400 -19.723321 -19.723321 -0.045092853 0.082624668 -0.071085393 -0.14681783 -19.723321 0 1163500 -19.723322 -19.723322 -0.23289261 -0.34263557 -0.19674496 -0.15929731 -19.723322 0 1163600 -19.723322 -19.723322 0.060232987 0.075264173 0.10520797 0.00022682027 -19.723322 0 1163700 -19.723322 -19.723322 -0.023006793 -0.013821993 -0.021497099 -0.033701288 -19.723322 0 1163800 -19.723322 -19.723322 -0.00023335411 0.00022966688 0.0013193672 -0.0022490964 -19.723322 0 1163900 -19.723322 -19.723322 0.0016366693 0.0025091826 0.00067868502 0.0017221403 -19.723322 0 1164000 -19.723322 -19.723322 -2.7431621e-05 -3.0551425e-05 -2.9686402e-05 -2.2057035e-05 -19.723322 0 1164031 -19.723322 -19.723322 -1.3690791e-06 -2.5962323e-06 -4.2251877e-07 -1.0884862e-06 -19.723322 0 Loop time of 14.1123 on 1 procs for 913 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7230044877 -19.7233223996 -19.7233223996 Force two-norm initial, final = 0.0996431 1.31271e-08 Force max component initial, final = 0.0864379 1.08838e-08 Final line search alpha, max atom move = 1 1.08838e-08 Iterations, force evaluations = 913 1825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.767 | 13.767 | 13.767 | 0.0 | 97.55 Neigh | 0.064471 | 0.064471 | 0.064471 | 0.0 | 0.46 Comm | 0.079558 | 0.079558 | 0.079558 | 0.0 | 0.56 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0010056 | 0.0010056 | 0.0010056 | 0.0 | 0.01 Other | | 0.2003 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134940 ave 134940 max 134940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134940 Ave neighs/atom = 1163.28 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 : 1164031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164031 -19.72973 -19.72973 -7.6051189 8.2399155 -10.476373 -20.578899 -19.72973 0 1164100 -19.730042 -19.730042 -0.19846392 -0.28702349 -0.11411319 -0.19425509 -19.730042 0 1164200 -19.730052 -19.730052 0.038952752 -0.0037049129 0.054013102 0.066550066 -19.730052 0 1164300 -19.730052 -19.730052 0.0267871 0.10162563 -0.027110081 0.0058457506 -19.730052 0 1164400 -19.730052 -19.730052 -0.03956256 -0.035751449 -0.050973335 -0.031962896 -19.730052 0 1164500 -19.730052 -19.730052 -0.007602764 -0.0047331137 -0.0028071473 -0.015268031 -19.730052 0 1164600 -19.730052 -19.730052 -0.0045488843 -0.011747367 -0.0078321383 0.0059328522 -19.730052 0 1164700 -19.730052 -19.730052 0.0037112168 0.002862468 0.0026090942 0.0056620882 -19.730052 0 1164734 -19.730052 -19.730052 -0.0001942469 -0.00039172045 -0.00040873625 0.00021771601 -19.730052 0 Loop time of 10.9235 on 1 procs for 703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7297295719 -19.7300519395 -19.7300519395 Force two-norm initial, final = 0.104173 4.27119e-06 Force max component initial, final = 0.0862817 1.71356e-06 Final line search alpha, max atom move = 1 1.71356e-06 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.636 | 10.636 | 10.636 | 0.0 | 97.37 Neigh | 0.069772 | 0.069772 | 0.069772 | 0.0 | 0.64 Comm | 0.062213 | 0.062213 | 0.062213 | 0.0 | 0.57 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.01 Other | | 0.1548 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134980 ave 134980 max 134980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134980 Ave neighs/atom = 1163.62 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 : 1164734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164734 -19.735355 -19.735355 -6.1984251 9.9087631 -11.633453 -16.870585 -19.735355 0 1164800 -19.735579 -19.735579 -0.85489046 0.68852496 -0.54114635 -2.71205 -19.735579 0 1164900 -19.735586 -19.735586 0.057348023 0.12620062 -0.014103433 0.059946882 -19.735586 0 1165000 -19.735586 -19.735586 -0.086183575 -0.04368698 -0.048020102 -0.16684364 -19.735586 0 1165100 -19.735587 -19.735587 -0.058775961 -0.08427506 -0.023071917 -0.068980908 -19.735587 0 1165200 -19.735587 -19.735587 -0.00088226992 0.0019865297 0.0019513146 -0.0065846541 -19.735587 0 1165300 -19.735587 -19.735587 -0.0011924947 -0.0058098377 0.0044558973 -0.0022235436 -19.735587 0 1165400 -19.735587 -19.735587 -0.0016599868 -0.0019341797 -0.0018566557 -0.0011891251 -19.735587 0 1165500 -19.735587 -19.735587 1.6844767e-06 -0.00025813317 0.0004069082 -0.0001437216 -19.735587 0 1165600 -19.735587 -19.735587 -1.0971015e-05 -4.2504666e-06 4.3045411e-05 -7.170799e-05 -19.735587 0 1165700 -19.735587 -19.735587 2.3105172e-07 -6.6164286e-08 1.2508032e-06 -4.9148378e-07 -19.735587 0 1165791 -19.735587 -19.735587 -2.1118306e-09 4.9683734e-09 -9.428537e-09 -1.8753283e-09 -19.735587 0 Loop time of 16.3434 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7353548298 -19.7355865907 -19.7355865907 Force two-norm initial, final = 0.096468 5.49806e-10 Force max component initial, final = 0.070718 1.47581e-10 Final line search alpha, max atom move = 0.5 7.37905e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.959 | 15.959 | 15.959 | 0.0 | 97.65 Neigh | 0.059019 | 0.059019 | 0.059019 | 0.0 | 0.36 Comm | 0.091225 | 0.091225 | 0.091225 | 0.0 | 0.56 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.00 Modify | 0.0011377 | 0.0011377 | 0.0011377 | 0.0 | 0.01 Other | | 0.2323 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135057 ave 135057 max 135057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135057 Ave neighs/atom = 1164.28 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 : 1165791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165791 -19.73824 -19.73824 -3.089264 11.356035 -12.11874 -8.5050869 -19.73824 0 1165800 -19.738307 -19.738307 -0.87905444 -1.2979457 -1.0771939 -0.26202369 -19.738307 0 1165900 -19.738331 -19.738331 0.15988471 -0.02440393 0.00029042411 0.50376763 -19.738331 0 1166000 -19.738333 -19.738333 0.30758869 0.32961839 0.44727608 0.14587159 -19.738333 0 1166100 -19.738334 -19.738334 -0.15373855 -0.36328543 -0.13122323 0.033292997 -19.738334 0 1166200 -19.738335 -19.738335 -0.11082752 -0.20282373 -0.01912709 -0.11053175 -19.738335 0 1166300 -19.738335 -19.738335 -0.024581344 -0.0066901197 -0.038479416 -0.028574496 -19.738335 0 1166400 -19.738336 -19.738336 -0.0039791792 -0.0087403087 0.0048774089 -0.0080746379 -19.738336 0 1166500 -19.738336 -19.738336 -0.00070303505 -0.00045526803 -0.00041550546 -0.0012383317 -19.738336 0 1166515 -19.738336 -19.738336 9.0026336e-08 -1.277447e-07 -3.3334294e-06 3.7312531e-06 -19.738336 0 Loop time of 11.201 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7382395584 -19.7383355095 -19.7383355095 Force two-norm initial, final = 0.07869 3.00316e-07 Force max component initial, final = 0.0507903 7.83656e-08 Final line search alpha, max atom move = 0.5 3.91828e-08 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.948 | 10.948 | 10.948 | 0.0 | 97.74 Neigh | 0.030902 | 0.030902 | 0.030902 | 0.0 | 0.28 Comm | 0.062011 | 0.062011 | 0.062011 | 0.0 | 0.55 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.01 Other | | 0.1588 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135078 ave 135078 max 135078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135078 Ave neighs/atom = 1164.47 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 : 1166515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166515 -19.736674 -19.736674 1.9453939 12.352033 -11.618478 5.1026266 -19.736674 0 1166600 -19.736761 -19.736761 -0.7283878 -1.5308768 -0.62934272 -0.02494387 -19.736761 0 1166700 -19.736764 -19.736764 0.010729794 0.0027995606 -0.057792761 0.087182582 -19.736764 0 1166800 -19.736764 -19.736764 0.0086628869 0.0026689675 0.000198621 0.023121072 -19.736764 0 1166900 -19.736764 -19.736764 -0.014735083 -0.035159454 -0.014272657 0.0052268635 -19.736764 0 1167000 -19.736764 -19.736764 0.012257319 0.015599333 0.022004612 -0.0008319876 -19.736764 0 1167100 -19.736764 -19.736764 -0.00029018517 -0.00047935198 -0.00044805318 5.6849648e-05 -19.736764 0 1167200 -19.736764 -19.736764 0.00077108747 0.0014679304 0.0010918117 -0.00024647968 -19.736764 0 1167270 -19.736764 -19.736764 -1.0641321e-05 -3.5795554e-06 -8.2805802e-05 5.4461395e-05 -19.736764 0 Loop time of 11.6178 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7366744529 -19.7367640577 -19.7367640577 Force two-norm initial, final = 0.0747304 4.47311e-07 Force max component initial, final = 0.0517635 3.47116e-07 Final line search alpha, max atom move = 1 3.47116e-07 Iterations, force evaluations = 755 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.368 | 11.368 | 11.368 | 0.0 | 97.85 Neigh | 0.019361 | 0.019361 | 0.019361 | 0.0 | 0.17 Comm | 0.063771 | 0.063771 | 0.063771 | 0.0 | 0.55 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.01 Other | | 0.1652 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135035 ave 135035 max 135035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135035 Ave neighs/atom = 1164.09 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 : 1167270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167270 -19.729672 -19.729672 8.303431 12.414871 -10.062491 22.557914 -19.729672 0 1167300 -19.730045 -19.730045 0.42674859 0.47401854 0.51048094 0.29574628 -19.730045 0 1167400 -19.730079 -19.730079 -0.34201509 -0.29459258 -0.062681105 -0.66877158 -19.730079 0 1167500 -19.730081 -19.730081 -0.11185792 -0.11618269 -0.10983833 -0.10955272 -19.730081 0 1167600 -19.730083 -19.730083 -0.19571639 -0.2661728 0.011373635 -0.33234999 -19.730083 0 1167700 -19.730088 -19.730088 -0.067735744 -0.090617551 -0.2750057 0.16241602 -19.730088 0 1167800 -19.730088 -19.730088 -0.010109825 -0.021016605 0.00027531084 -0.0095881809 -19.730088 0 1167900 -19.730088 -19.730088 0.0076670438 0.060329256 -0.017759265 -0.01956886 -19.730088 0 1168000 -19.730088 -19.730088 -0.00043778291 -0.0010165728 0.00041156484 -0.00070834074 -19.730088 0 1168100 -19.730088 -19.730088 -0.0006663983 -0.0005183643 -0.00030889447 -0.0011719361 -19.730088 0 1168200 -19.730088 -19.730088 -2.3975273e-06 -2.1861181e-06 -1.5427936e-06 -3.4636702e-06 -19.730088 0 1168300 -19.730088 -19.730088 -7.6358618e-08 -4.3281718e-07 -5.1558392e-10 2.0425691e-07 -19.730088 0 1168400 -19.730088 -19.730088 -7.2243287e-08 -4.6430615e-08 2.2817181e-08 -1.9311643e-07 -19.730088 0 1168500 -19.730088 -19.730088 -8.0061523e-09 -1.4540827e-08 -8.8789978e-09 -5.9863193e-10 -19.730088 0 1168600 -19.730088 -19.730088 -6.4943323e-11 -2.1110459e-10 -5.0242458e-10 5.186992e-10 -19.730088 0 1168633 -19.730088 -19.730088 2.1287176e-11 -3.1290957e-11 -2.7170122e-11 1.2232261e-10 -19.730088 0 Loop time of 21.0107 on 1 procs for 1363 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7296718677 -19.7300884588 -19.7300884588 Force two-norm initial, final = 0.117681 8.83254e-13 Force max component initial, final = 0.094538 5.12608e-13 Final line search alpha, max atom move = 1 5.12608e-13 Iterations, force evaluations = 1363 2724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.551 | 20.551 | 20.551 | 0.0 | 97.81 Neigh | 0.043395 | 0.043395 | 0.043395 | 0.0 | 0.21 Comm | 0.11558 | 0.11558 | 0.11558 | 0.0 | 0.55 Output | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.00 Modify | 0.0014842 | 0.0014842 | 0.0014842 | 0.0 | 0.01 Other | | 0.2989 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134947 ave 134947 max 134947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134947 Ave neighs/atom = 1163.34 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 : 1168633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168633 -19.717686 -19.717686 14.49726 11.147376 -7.8498289 40.194233 -19.717686 0 1168700 -19.718724 -19.718724 -0.29238988 0.78415842 -0.37151896 -1.2898091 -19.718724 0 1168800 -19.718749 -19.718749 0.059034 0.88556859 0.14213721 -0.85060379 -19.718749 0 1168900 -19.718751 -19.718751 0.089865932 0.33557646 0.011786005 -0.077764672 -19.718751 0 1169000 -19.718754 -19.718754 -0.31425275 -0.41943541 -0.16393787 -0.35938499 -19.718754 0 1169100 -19.718755 -19.718755 -0.0091817251 -0.010132811 -0.011809516 -0.005602849 -19.718755 0 1169200 -19.718755 -19.718755 0.0012865917 0.00097969275 0.00043837109 0.0024417113 -19.718755 0 1169300 -19.718755 -19.718755 1.2762319e-05 8.4694082e-05 0.00010487694 -0.00015128406 -19.718755 0 1169362 -19.718755 -19.718755 -1.4854836e-08 8.5313565e-07 -7.0704043e-07 -1.9065973e-07 -19.718755 0 Loop time of 11.3303 on 1 procs for 729 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 = -19.7176864122 -19.7187548814 -19.7187548814 Force two-norm initial, final = 0.18112 6.60941e-08 Force max component initial, final = 0.168486 1.86555e-08 Final line search alpha, max atom move = 0.5 9.32777e-09 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.988 | 10.988 | 10.988 | 0.0 | 96.98 Neigh | 0.11427 | 0.11427 | 0.11427 | 0.0 | 1.01 Comm | 0.066833 | 0.066833 | 0.066833 | 0.0 | 0.59 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.01 Other | | 0.1603 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134850 ave 134850 max 134850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134850 Ave neighs/atom = 1162.5 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169362 -19.702462 -19.702462 19.141482 8.7474763 -5.4616452 54.138615 -19.702462 0 1169400 -19.704088 -19.704088 -0.1684814 -1.010298 6.2668949 -5.7620411 -19.704088 0 1169500 -19.704218 -19.704218 -0.085424669 -0.17947693 -0.19265192 0.11585484 -19.704218 0 1169600 -19.704225 -19.704225 -0.04728494 -0.16361558 -0.27021359 0.29197435 -19.704225 0 1169700 -19.704226 -19.704226 -0.0049326686 -0.0030590742 0.0062708777 -0.018009809 -19.704226 0 1169800 -19.704226 -19.704226 0.012193438 0.019891426 0.0053121136 0.011376774 -19.704226 0 1169900 -19.704226 -19.704226 0.00014023846 -0.0049852698 0.0069426832 -0.001536698 -19.704226 0 1170000 -19.704226 -19.704226 -0.0029809346 -0.00072639203 -0.0047331158 -0.003483296 -19.704226 0 1170100 -19.704226 -19.704226 0.0029989954 0.00055687651 0.0051598732 0.0032802365 -19.704226 0 1170200 -19.704226 -19.704226 -0.00025019205 -0.00020151826 -0.00016347353 -0.00038558435 -19.704226 0 1170300 -19.704226 -19.704226 0.0001071522 0.00017077687 4.727634e-05 0.00010340338 -19.704226 0 1170400 -19.704226 -19.704226 -2.2079461e-05 -1.9386275e-05 -2.449044e-05 -2.2361669e-05 -19.704226 0 1170439 -19.704226 -19.704226 -5.8139892e-08 -8.070921e-08 -1.3856974e-07 4.485927e-08 -19.704226 0 Loop time of 16.6558 on 1 procs for 1077 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 = -19.7024615113 -19.7042256403 -19.7042256403 Force two-norm initial, final = 0.235302 8.8773e-09 Force max component initial, final = 0.227024 2.28916e-09 Final line search alpha, max atom move = 0.5 1.14458e-09 Iterations, force evaluations = 1077 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.172 | 16.172 | 16.172 | 0.0 | 97.10 Neigh | 0.14972 | 0.14972 | 0.14972 | 0.0 | 0.90 Comm | 0.096952 | 0.096952 | 0.096952 | 0.0 | 0.58 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.01 Other | | 0.2353 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134814 ave 134814 max 134814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134814 Ave neighs/atom = 1162.19 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 : 1170439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170439 -19.686062 -19.686062 21.498354 5.8173072 -3.4187554 62.096509 -19.686062 0 1170500 -19.688154 -19.688154 -6.6594569 -5.7692668 -5.9532504 -8.2558536 -19.688154 0 1170600 -19.688253 -19.688253 -0.40760194 -0.80302318 -0.022210973 -0.39757166 -19.688253 0 1170700 -19.688254 -19.688254 -0.12228247 -0.29237748 -0.066543338 -0.0079266016 -19.688254 0 1170800 -19.688262 -19.688262 -0.20602162 -0.35808602 -0.056659573 -0.20331927 -19.688262 0 1170900 -19.688262 -19.688262 0.0013778315 -0.0069691401 0.0099473053 0.0011553294 -19.688262 0 1171000 -19.688262 -19.688262 0.0060565291 0.0029606345 0.0092553069 0.0059536458 -19.688262 0 1171100 -19.688262 -19.688262 0.0031530107 0.0058183831 0.00049696314 0.0031436858 -19.688262 0 1171200 -19.688262 -19.688262 -0.00073550107 -0.00036162861 -3.8307359e-05 -0.0018065672 -19.688262 0 1171300 -19.688262 -19.688262 6.7643622e-06 4.1166976e-06 2.9010112e-06 1.3275378e-05 -19.688262 0 1171400 -19.688262 -19.688262 -1.5795897e-06 -1.7682552e-06 -1.6705936e-06 -1.2999205e-06 -19.688262 0 1171480 -19.688262 -19.688262 -1.5628147e-09 -3.7738149e-08 -3.5201953e-08 6.8251658e-08 -19.688262 0 Loop time of 16.1265 on 1 procs for 1041 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6860621996 -19.6882623697 -19.6882623697 Force two-norm initial, final = 0.266741 7.05459e-10 Force max component initial, final = 0.260526 2.86321e-10 Final line search alpha, max atom move = 1 2.86321e-10 Iterations, force evaluations = 1041 2079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.646 | 15.646 | 15.646 | 0.0 | 97.02 Neigh | 0.15667 | 0.15667 | 0.15667 | 0.0 | 0.97 Comm | 0.094478 | 0.094478 | 0.094478 | 0.0 | 0.59 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.0011973 | 0.0011973 | 0.0011973 | 0.0 | 0.01 Other | | 0.2277 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134685 ave 134685 max 134685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134685 Ave neighs/atom = 1161.08 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 : 1171480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171480 -19.670038 -19.670038 21.782164 3.061439 -1.9799905 64.265042 -19.670038 0 1171500 -19.671989 -19.671989 -1.0683393 -3.4206838 2.2158675 -2.0002017 -19.671989 0 1171600 -19.672319 -19.672319 2.1584372 1.0903386 3.4159909 1.9689821 -19.672319 0 1171700 -19.672321 -19.672321 -0.017148528 -0.0085687415 0.11512015 -0.15799699 -19.672321 0 1171800 -19.672322 -19.672322 0.01567902 -0.0034518784 -0.013333749 0.063822689 -19.672322 0 1171900 -19.672322 -19.672322 -0.0088060165 0.001265537 -0.030813344 0.0031297571 -19.672322 0 1172000 -19.672322 -19.672322 -0.00091592154 -0.0012755717 -0.0007180543 -0.00075413863 -19.672322 0 1172100 -19.672322 -19.672322 -0.00032077319 -0.00025685943 -0.00028238488 -0.00042307526 -19.672322 0 1172200 -19.672322 -19.672322 7.3121469e-07 8.0304876e-06 7.5252408e-05 -8.1089251e-05 -19.672322 0 1172300 -19.672322 -19.672322 -4.3905144e-07 -1.5144155e-06 -2.8030714e-06 3.0003326e-06 -19.672322 0 1172400 -19.672322 -19.672322 2.2218428e-08 8.0487716e-08 7.1670708e-08 -8.5503141e-08 -19.672322 0 1172448 -19.672322 -19.672322 -4.0349608e-10 -5.9097933e-10 -3.3415424e-10 -2.8535468e-10 -19.672322 0 Loop time of 15.0064 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6700379805 -19.6723219649 -19.6723219649 Force two-norm initial, final = 0.274922 4.10528e-12 Force max component initial, final = 0.269782 2.48273e-12 Final line search alpha, max atom move = 1 2.48273e-12 Iterations, force evaluations = 968 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.589 | 14.589 | 14.589 | 0.0 | 97.22 Neigh | 0.1159 | 0.1159 | 0.1159 | 0.0 | 0.77 Comm | 0.087442 | 0.087442 | 0.087442 | 0.0 | 0.58 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.01 Other | | 0.2129 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134617 ave 134617 max 134617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134617 Ave neighs/atom = 1160.49 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 : 1172448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172448 -19.655254 -19.655254 20.654223 0.81289574 -0.98750284 62.137275 -19.655254 0 1172500 -19.657287 -19.657287 -4.1274895 -1.6761166 -2.7117068 -7.9946451 -19.657287 0 1172600 -19.657352 -19.657352 0.32303743 0.31352788 0.27616193 0.37942247 -19.657352 0 1172700 -19.657352 -19.657352 0.060250316 0.10416356 0.16156731 -0.084979926 -19.657352 0 1172800 -19.657353 -19.657353 0.020607244 0.031602638 0.12312555 -0.092906455 -19.657353 0 1172900 -19.657353 -19.657353 0.021015634 -0.014871473 0.11305263 -0.035134253 -19.657353 0 1173000 -19.657353 -19.657353 -0.071675992 -0.072917042 -0.08032577 -0.061785162 -19.657353 0 1173100 -19.657353 -19.657353 0.012400432 0.030001025 -0.021968694 0.029168966 -19.657353 0 1173200 -19.657353 -19.657353 -0.001426715 -0.0028538686 0.00046098482 -0.0018872612 -19.657353 0 1173261 -19.657353 -19.657353 0.00036191751 0.00012194731 0.00024956753 0.0007142377 -19.657353 0 Loop time of 12.5753 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6552536963 -19.6573531444 -19.6573531444 Force two-norm initial, final = 0.265481 3.34878e-06 Force max component initial, final = 0.261011 3.00005e-06 Final line search alpha, max atom move = 1 3.00005e-06 Iterations, force evaluations = 813 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.203 | 12.203 | 12.203 | 0.0 | 97.04 Neigh | 0.11808 | 0.11808 | 0.11808 | 0.0 | 0.94 Comm | 0.073919 | 0.073919 | 0.073919 | 0.0 | 0.59 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.01 Other | | 0.1789 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134477 ave 134477 max 134477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134477 Ave neighs/atom = 1159.28 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 : 1173261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173261 -19.642088 -19.642088 18.72979 -0.72708476 -0.4073563 57.32381 -19.642088 0 1173300 -19.643719 -19.643719 -1.1368442 1.0459605 -0.49758325 -3.95891 -19.643719 0 1173400 -19.643862 -19.643862 -0.02082524 -0.049615939 0.002311039 -0.015170821 -19.643862 0 1173500 -19.643863 -19.643863 -0.14836516 -0.18817304 -0.2158409 -0.041081553 -19.643863 0 1173600 -19.643864 -19.643864 -0.02037745 -0.067902129 -0.010031726 0.016801505 -19.643864 0 1173700 -19.643864 -19.643864 -0.015880389 0.015452766 -0.030568504 -0.032525428 -19.643864 0 1173800 -19.643864 -19.643864 -0.0136773 -0.0036836736 -0.019774058 -0.017574168 -19.643864 0 1173856 -19.643864 -19.643864 -0.00041431443 -0.00090137829 -0.00030042264 -4.1142365e-05 -19.643864 0 Loop time of 9.25402 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6420882698 -19.6438642953 -19.6438642953 Force two-norm initial, final = 0.244917 4.2479e-06 Force max component initial, final = 0.24094 3.79117e-06 Final line search alpha, max atom move = 1 3.79117e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9177 | 8.9177 | 8.9177 | 0.0 | 96.37 Neigh | 0.14733 | 0.14733 | 0.14733 | 0.0 | 1.59 Comm | 0.057507 | 0.057507 | 0.057507 | 0.0 | 0.62 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.01 Other | | 0.1306 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134383 ave 134383 max 134383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134383 Ave neighs/atom = 1158.47 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 : 1173856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173856 -19.630658 -19.630658 16.413609 -1.7112434 -0.10516856 51.057238 -19.630658 0 1173900 -19.631991 -19.631991 -0.19983758 -1.7194241 0.97756421 0.14234716 -19.631991 0 1174000 -19.632064 -19.632064 -0.23180066 -0.39071823 -0.1785271 -0.12615664 -19.632064 0 1174100 -19.632068 -19.632068 -0.031616519 0.10469266 -0.064214741 -0.13532748 -19.632068 0 1174200 -19.632069 -19.632069 -0.061566874 -0.21502237 0.10414891 -0.073827158 -19.632069 0 1174300 -19.632069 -19.632069 -0.0068695972 -0.004054564 -0.0073462277 -0.0092080001 -19.632069 0 1174400 -19.632069 -19.632069 -0.00081085477 0.0010557923 -0.0001400665 -0.0033482901 -19.632069 0 1174500 -19.632069 -19.632069 -4.0379783e-05 -0.00010717814 0.00017232434 -0.00018628555 -19.632069 0 1174560 -19.632069 -19.632069 1.3541828e-05 4.5218629e-05 -0.0001318074 0.00012721426 -19.632069 0 Loop time of 10.8981 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6306575081 -19.6320688146 -19.6320688146 Force two-norm initial, final = 0.218269 7.95542e-07 Force max component initial, final = 0.214725 5.54588e-07 Final line search alpha, max atom move = 1 5.54588e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.561 | 10.561 | 10.561 | 0.0 | 96.91 Neigh | 0.11654 | 0.11654 | 0.11654 | 0.0 | 1.07 Comm | 0.064873 | 0.064873 | 0.064873 | 0.0 | 0.60 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.01 Other | | 0.1548 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134358 ave 134358 max 134358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134358 Ave neighs/atom = 1158.26 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174560 -19.633524 -19.633524 -1.8407314 -0.38889376 0.64033624 -5.7736367 -19.633524 0 1174600 -19.633543 -19.633543 0.082646667 0.14167515 0.22352453 -0.11725968 -19.633543 0 1174700 -19.633545 -19.633545 0.037090176 0.026396988 0.044197516 0.040676024 -19.633545 0 1174800 -19.633545 -19.633545 0.00079508309 0.0051809545 0.0061736778 -0.0089693831 -19.633545 0 1174900 -19.633545 -19.633545 -0.0097321869 -0.0082619955 -0.0091200005 -0.011814565 -19.633545 0 1174947 -19.633545 -19.633545 -0.00019622754 4.1321949e-05 -0.00019874553 -0.00043125903 -19.633545 0 Loop time of 5.96272 on 1 procs for 387 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6335239652 -19.6335447529 -19.6335447529 Force two-norm initial, final = 0.024869 2.26139e-06 Force max component initial, final = 0.0242944 1.81466e-06 Final line search alpha, max atom move = 1 1.81466e-06 Iterations, force evaluations = 387 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8234 | 5.8234 | 5.8234 | 0.0 | 97.66 Neigh | 0.020217 | 0.020217 | 0.020217 | 0.0 | 0.34 Comm | 0.033366 | 0.033366 | 0.033366 | 0.0 | 0.56 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.00 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.01 Other | | 0.08518 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134342 ave 134342 max 134342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134342 Ave neighs/atom = 1158.12 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 : 1174947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174947 -19.622405 -19.622405 13.994538 -2.2470557 0.20292718 44.027743 -19.622405 0 1175000 -19.623394 -19.623394 -0.78091658 -4.1759273 0.95874626 0.87443128 -19.623394 0 1175100 -19.623465 -19.623465 0.01697817 -0.0023090888 -0.0636025 0.1168461 -19.623465 0 1175200 -19.623465 -19.623465 0.00061132307 0.025012725 0.048661026 -0.071839781 -19.623465 0 1175300 -19.623465 -19.623465 0.0022217379 0.0862397 -0.072362338 -0.0072121485 -19.623465 0 1175400 -19.623465 -19.623465 -0.011192789 -0.0026952945 -0.001751622 -0.029131451 -19.623465 0 1175500 -19.623465 -19.623465 -0.0018388191 -0.0036552542 -0.0034277691 0.0015665661 -19.623465 0 1175587 -19.623465 -19.623465 -0.00022478832 -0.00025392919 -0.0002588061 -0.00016162968 -19.623465 0 Loop time of 9.9027 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6224053323 -19.6234654873 -19.6234654873 Force two-norm initial, final = 0.188385 1.79594e-06 Force max component initial, final = 0.185248 1.08939e-06 Final line search alpha, max atom move = 1 1.08939e-06 Iterations, force evaluations = 640 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6193 | 9.6193 | 9.6193 | 0.0 | 97.14 Neigh | 0.084164 | 0.084164 | 0.084164 | 0.0 | 0.85 Comm | 0.057654 | 0.057654 | 0.057654 | 0.0 | 0.58 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.01 Other | | 0.1407 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134298 ave 134298 max 134298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134298 Ave neighs/atom = 1157.74 Neighbor list builds = 43 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175587 -19.614307 -19.614307 11.626749 -2.3770733 0.24116762 37.016152 -19.614307 0 1175600 -19.614913 -19.614913 -0.366409 -0.20163388 -0.48474445 -0.41284865 -19.614913 0 1175700 -19.61506 -19.61506 1.7135652 2.5879888 1.7098604 0.84284648 -19.61506 0 1175800 -19.615064 -19.615064 0.097600257 0.059675615 0.017589685 0.21553547 -19.615064 0 1175900 -19.615066 -19.615066 -0.036931494 -0.033427553 -0.037552947 -0.039813983 -19.615066 0 1176000 -19.615066 -19.615066 -0.0058645652 -0.031143986 -0.010637471 0.024187762 -19.615066 0 1176100 -19.615066 -19.615066 0.022830052 0.033666685 0.012302358 0.022521112 -19.615066 0 1176200 -19.615066 -19.615066 -0.0016732775 -0.0010493663 -0.0002381517 -0.0037323144 -19.615066 0 1176275 -19.615066 -19.615066 0.0020388742 0.0017957886 0.0021359719 0.0021848621 -19.615066 0 Loop time of 10.6297 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.61430711 -19.6150663136 -19.6150663136 Force two-norm initial, final = 0.158532 1.81383e-05 Force max component initial, final = 0.155819 9.19717e-06 Final line search alpha, max atom move = 1 9.19717e-06 Iterations, force evaluations = 688 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.321 | 10.321 | 10.321 | 0.0 | 97.10 Neigh | 0.09434 | 0.09434 | 0.09434 | 0.0 | 0.89 Comm | 0.062449 | 0.062449 | 0.062449 | 0.0 | 0.59 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.01 Other | | 0.151 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134234 ave 134234 max 134234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134234 Ave neighs/atom = 1157.19 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176275 -19.607768 -19.607768 9.3657512 -2.2227843 0.23625609 30.083782 -19.607768 0 1176300 -19.608221 -19.608221 -0.25256264 1.7607699 2.9344183 -5.4528762 -19.608221 0 1176400 -19.608273 -19.608273 0.1258512 0.012322456 -0.21269428 0.57792543 -19.608273 0 1176500 -19.608276 -19.608276 -0.053156349 0.038055696 0.10557966 -0.3031044 -19.608276 0 1176600 -19.608277 -19.608277 0.047423591 -0.14328247 0.053007851 0.23254539 -19.608277 0 1176700 -19.608278 -19.608278 -0.01703329 0.037106335 -0.005139719 -0.083066485 -19.608278 0 1176800 -19.608278 -19.608278 0.00059532078 0.00038872898 0.0019019672 -0.0005047338 -19.608278 0 1176900 -19.608278 -19.608278 4.2966392e-05 5.0292561e-06 4.1231547e-05 8.2638374e-05 -19.608278 0 1176921 -19.608278 -19.608278 0.00024113664 0.00017210062 0.00034291091 0.00020839838 -19.608278 0 Loop time of 9.97609 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6077677391 -19.6082776848 -19.6082776848 Force two-norm initial, final = 0.128951 1.84051e-06 Force max component initial, final = 0.126689 1.4445e-06 Final line search alpha, max atom move = 1 1.4445e-06 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7048 | 9.7048 | 9.7048 | 0.0 | 97.28 Neigh | 0.070871 | 0.070871 | 0.070871 | 0.0 | 0.71 Comm | 0.05748 | 0.05748 | 0.05748 | 0.0 | 0.58 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.01 Other | | 0.142 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134254 ave 134254 max 134254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134254 Ave neighs/atom = 1157.36 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 : 1176921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176921 -19.602708 -19.602708 7.2459763 -1.8673636 0.20386287 23.40143 -19.602708 0 1177000 -19.60302 -19.60302 0.33728529 0.24930987 0.10959443 0.65295157 -19.60302 0 1177100 -19.603022 -19.603022 0.037415936 0.036786439 0.020990887 0.054470482 -19.603022 0 1177200 -19.603022 -19.603022 0.022057294 0.058035013 0.030626137 -0.022489267 -19.603022 0 1177300 -19.603022 -19.603022 0.013238095 0.017857125 0.0095209627 0.012336196 -19.603022 0 1177400 -19.603022 -19.603022 0.038673747 0.046329868 0.038853735 0.030837639 -19.603022 0 1177500 -19.603022 -19.603022 -0.014084237 -0.035375452 -0.025513975 0.018636716 -19.603022 0 1177600 -19.603022 -19.603022 -0.0018341621 0.0042894253 0.0013850385 -0.01117695 -19.603022 0 1177700 -19.603022 -19.603022 0.00020436856 0.0015143326 -0.0013295498 0.00042832282 -19.603022 0 1177800 -19.603022 -19.603022 0.0046461809 0.0043280447 0.0098683316 -0.00025783361 -19.603022 0 1177900 -19.603022 -19.603022 -0.0020113858 0.00034901701 -0.0049451934 -0.001437981 -19.603022 0 1178000 -19.603022 -19.603022 -0.00060788758 6.2462125e-05 0.00015549937 -0.0020416242 -19.603022 0 1178090 -19.603022 -19.603022 -6.5068223e-05 -3.0818e-05 -5.7120618e-05 -0.00010726605 -19.603022 0 Loop time of 17.9554 on 1 procs for 1169 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.602707919 -19.6030219079 -19.6030219079 Force two-norm initial, final = 0.100369 5.28394e-07 Force max component initial, final = 0.0985811 4.51872e-07 Final line search alpha, max atom move = 1 4.51872e-07 Iterations, force evaluations = 1169 2335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.545 | 17.545 | 17.545 | 0.0 | 97.71 Neigh | 0.052714 | 0.052714 | 0.052714 | 0.0 | 0.29 Comm | 0.099785 | 0.099785 | 0.099785 | 0.0 | 0.56 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0013161 | 0.0013161 | 0.0013161 | 0.0 | 0.01 Other | | 0.2567 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134285 ave 134285 max 134285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134285 Ave neighs/atom = 1157.63 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 : 1178090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178090 -19.599057 -19.599057 5.1858322 -1.4472115 0.13305264 16.871655 -19.599057 0 1178100 -19.599188 -19.599188 -3.7111031 -8.4876674 -1.182931 -1.462711 -19.599188 0 1178200 -19.599223 -19.599223 0.018494893 0.26750103 0.077129944 -0.28914629 -19.599223 0 1178300 -19.599226 -19.599226 0.09800774 -0.11920839 0.15435586 0.25887575 -19.599226 0 1178400 -19.599226 -19.599226 0.047741515 0.17105404 -0.03987112 0.012041625 -19.599226 0 1178500 -19.599226 -19.599226 -0.027647202 0.022605521 -0.052898067 -0.052649059 -19.599226 0 1178600 -19.599226 -19.599226 -0.0029575109 -0.0068080012 -0.010905789 0.0088412575 -19.599226 0 1178700 -19.599226 -19.599226 -0.00058896361 -0.0010207836 -0.00072113917 -2.49681e-05 -19.599226 0 1178800 -19.599226 -19.599226 -0.00011901828 -0.00021446679 -0.00028986563 0.00014727757 -19.599226 0 1178900 -19.599226 -19.599226 2.2707952e-06 4.3527724e-07 -7.5988118e-06 1.397592e-05 -19.599226 0 1179000 -19.599226 -19.599226 3.0944801e-07 -1.6771385e-08 2.9151154e-07 6.5360388e-07 -19.599226 0 1179100 -19.599226 -19.599226 2.632371e-09 2.3872096e-09 3.6542634e-09 1.8556401e-09 -19.599226 0 1179168 -19.599226 -19.599226 1.1804609e-09 1.2462803e-09 1.0396236e-09 1.2554787e-09 -19.599226 0 Loop time of 16.5874 on 1 procs for 1078 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5990573379 -19.5992261844 -19.5992261844 Force two-norm initial, final = 0.0724241 8.87799e-12 Force max component initial, final = 0.0710926 5.29027e-12 Final line search alpha, max atom move = 1 5.29027e-12 Iterations, force evaluations = 1078 2155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.206 | 16.206 | 16.206 | 0.0 | 97.70 Neigh | 0.05047 | 0.05047 | 0.05047 | 0.0 | 0.30 Comm | 0.092315 | 0.092315 | 0.092315 | 0.0 | 0.56 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.0012062 | 0.0012062 | 0.0012062 | 0.0 | 0.01 Other | | 0.2367 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134266 ave 134266 max 134266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134266 Ave neighs/atom = 1157.47 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 : 1179168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179168 -19.59676 -19.59676 3.239357 -0.94315015 0.081324027 10.579897 -19.59676 0 1179200 -19.596826 -19.596826 -1.9159488 -0.68152593 -4.8415497 -0.22477069 -19.596826 0 1179300 -19.596831 -19.596831 -0.024068867 -0.014433808 -0.022999412 -0.034773383 -19.596831 0 1179400 -19.596831 -19.596831 -0.015516738 -0.02359906 -0.0024125708 -0.020538582 -19.596831 0 1179500 -19.596832 -19.596832 -0.03313667 -0.047822503 -0.021017837 -0.030569669 -19.596832 0 1179600 -19.596832 -19.596832 0.00011632091 -0.00065254522 -0.00095365056 0.0019551585 -19.596832 0 1179700 -19.596832 -19.596832 -0.00029872658 7.4857498e-06 -0.00073225575 -0.00017140974 -19.596832 0 1179800 -19.596832 -19.596832 0.0009410473 0.0010298928 -0.0013184527 0.0031117018 -19.596832 0 1179900 -19.596832 -19.596832 -0.00021439057 -0.00099881565 -0.0012318315 0.0015874754 -19.596832 0 1180000 -19.596832 -19.596832 -0.0001991357 0.001942939 0.00078258232 -0.0033229284 -19.596832 0 1180100 -19.596832 -19.596832 0.00014372947 -0.0013327013 0.00041644543 0.0013474442 -19.596832 0 1180200 -19.596832 -19.596832 -0.00022406541 -0.00012747106 -6.9913595e-05 -0.00047481157 -19.596832 0 1180300 -19.596832 -19.596832 0.00040393877 -0.00020363135 0.00045134368 0.00096410399 -19.596832 0 1180400 -19.596832 -19.596832 1.9582057e-07 4.6975584e-07 -2.4503809e-06 2.5680867e-06 -19.596832 0 1180500 -19.596832 -19.596832 -3.5028411e-08 -1.0837492e-07 -2.7675852e-07 2.8004821e-07 -19.596832 0 1180582 -19.596832 -19.596832 -9.1231179e-10 -1.1597596e-10 -7.9609906e-10 -1.8248603e-09 -19.596832 0 Loop time of 21.667 on 1 procs for 1414 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 = -19.5967602431 -19.5968317064 -19.5968317064 Force two-norm initial, final = 0.0454724 1.06526e-10 Force max component initial, final = 0.0445896 2.1973e-11 Final line search alpha, max atom move = 0.5 1.09865e-11 Iterations, force evaluations = 1414 2826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.22 | 21.22 | 21.22 | 0.0 | 97.94 Neigh | 0.01565 | 0.01565 | 0.01565 | 0.0 | 0.07 Comm | 0.1183 | 0.1183 | 0.1183 | 0.0 | 0.55 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.00 Modify | 0.0015564 | 0.0015564 | 0.0015564 | 0.0 | 0.01 Other | | 0.3109 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134273 ave 134273 max 134273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134273 Ave neighs/atom = 1157.53 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 : 1180582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180582 -19.595782 -19.595782 1.4009328 -0.39906893 0.034634692 4.5672326 -19.595782 0 1180600 -19.595798 -19.595798 -0.14075093 -0.1656985 -0.13690357 -0.11965071 -19.595798 0 1180700 -19.5958 -19.5958 0.081284518 0.070731701 0.032062503 0.14105935 -19.5958 0 1180800 -19.5958 -19.5958 0.0718324 0.016983201 0.072324748 0.12618925 -19.5958 0 1180900 -19.595801 -19.595801 0.040371843 0.055874809 0.026965121 0.038275599 -19.595801 0 1181000 -19.595801 -19.595801 0.0014062969 -0.0024540998 0.0029565538 0.0037164367 -19.595801 0 1181100 -19.595801 -19.595801 0.00057356159 0.0013611847 0.00084677994 -0.00048727985 -19.595801 0 1181200 -19.595801 -19.595801 0.00047127229 0.0017315571 -0.0010492404 0.00073150014 -19.595801 0 1181300 -19.595801 -19.595801 0.00065272892 -0.00037887441 0.00045373949 0.0018833217 -19.595801 0 1181400 -19.595801 -19.595801 6.0505594e-05 2.7948832e-05 7.2576257e-05 8.0991694e-05 -19.595801 0 1181500 -19.595801 -19.595801 1.5707682e-05 1.0566335e-05 7.8131319e-06 2.8743579e-05 -19.595801 0 1181600 -19.595801 -19.595801 2.2107498e-07 2.8434262e-07 1.369367e-07 2.4194563e-07 -19.595801 0 1181660 -19.595801 -19.595801 -6.5933914e-10 9.7064524e-09 9.0822102e-09 -2.076668e-08 -19.595801 0 Loop time of 16.5386 on 1 procs for 1078 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 = -19.5957819636 -19.5958005511 -19.5958005511 Force two-norm initial, final = 0.0197403 2.61942e-10 Force max component initial, final = 0.0192512 8.75333e-11 Final line search alpha, max atom move = 0.5 4.37667e-11 Iterations, force evaluations = 1078 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.191 | 16.191 | 16.191 | 0.0 | 97.90 Neigh | 0.019424 | 0.019424 | 0.019424 | 0.0 | 0.12 Comm | 0.090174 | 0.090174 | 0.090174 | 0.0 | 0.55 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 0.01 Other | | 0.2367 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134281 ave 134281 max 134281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134281 Ave neighs/atom = 1157.59 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 : 1181660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181660 -19.596108 -19.596108 -0.39970517 0.15764848 -0.026385799 -1.3303782 -19.596108 0 1181700 -19.596115 -19.596115 -0.02420654 -0.028618647 -0.02373263 -0.020268343 -19.596115 0 1181800 -19.596115 -19.596115 0.012416077 0.040720418 0.052281947 -0.055754136 -19.596115 0 1181900 -19.596115 -19.596115 -0.015826483 -0.02563489 -0.017682973 -0.0041615881 -19.596115 0 1182000 -19.596115 -19.596115 0.003871399 0.0058401166 0.00064304848 0.005131032 -19.596115 0 1182100 -19.596115 -19.596115 -0.0039679193 -0.003669071 -0.0031164984 -0.0051181887 -19.596115 0 1182200 -19.596115 -19.596115 -6.4125762e-05 -0.0011358427 -0.00021461654 0.0011580819 -19.596115 0 1182300 -19.596115 -19.596115 0.0011897036 0.00096198793 0.0013532228 0.0012539 -19.596115 0 1182400 -19.596115 -19.596115 -8.4813269e-06 -2.3283942e-05 2.1392496e-05 -2.3552534e-05 -19.596115 0 1182500 -19.596115 -19.596115 -2.7628366e-06 -1.7607339e-06 -5.9094106e-06 -6.1836529e-07 -19.596115 0 1182600 -19.596115 -19.596115 8.1017426e-09 -3.5767022e-08 3.0466972e-08 2.9605279e-08 -19.596115 0 1182700 -19.596115 -19.596115 4.9237471e-10 2.2735418e-10 5.411009e-10 7.0866905e-10 -19.596115 0 1182714 -19.596115 -19.596115 -3.52185e-11 -8.4299937e-11 -1.1900839e-10 9.7652828e-11 -19.596115 0 Loop time of 16.1443 on 1 procs for 1054 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5961079227 -19.5961154301 -19.5961154301 Force two-norm initial, final = 0.00618119 1.42166e-12 Force max component initial, final = 0.00560795 5.0165e-13 Final line search alpha, max atom move = 1 5.0165e-13 Iterations, force evaluations = 1054 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.816 | 15.816 | 15.816 | 0.0 | 97.97 Neigh | 0.0079842 | 0.0079842 | 0.0079842 | 0.0 | 0.05 Comm | 0.087856 | 0.087856 | 0.087856 | 0.0 | 0.54 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.01 Other | | 0.2309 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134293 ave 134293 max 134293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134293 Ave neighs/atom = 1157.7 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 : 1182714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182714 -19.597745 -19.597745 -2.1731543 0.64413143 -0.095157405 -7.0684368 -19.597745 0 1182800 -19.597781 -19.597781 -0.057945461 -0.11226015 0.12431881 -0.18589505 -19.597781 0 1182900 -19.597781 -19.597781 -0.087043064 -0.17832434 -0.017223367 -0.065581488 -19.597781 0 1183000 -19.597782 -19.597782 0.10844173 0.18895209 0.090213229 0.046159866 -19.597782 0 1183100 -19.597782 -19.597782 -0.03110475 -0.081891736 0.070821343 -0.082243858 -19.597782 0 1183200 -19.597782 -19.597782 -0.0023283088 0.0076909165 -0.0063139715 -0.0083618714 -19.597782 0 1183300 -19.597782 -19.597782 -0.00015720006 -0.00038687998 0.00045449911 -0.00053921931 -19.597782 0 1183400 -19.597782 -19.597782 -0.00012772529 -0.00023809566 0.00031125144 -0.00045633164 -19.597782 0 1183420 -19.597782 -19.597782 1.3344569e-07 -1.421656e-06 4.0575842e-07 1.4162347e-06 -19.597782 0 Loop time of 10.8821 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5977452302 -19.5977821148 -19.5977821148 Force two-norm initial, final = 0.0304252 3.00332e-07 Force max component initial, final = 0.0297952 6.24281e-08 Final line search alpha, max atom move = 0.5 3.1214e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.642 | 10.642 | 10.642 | 0.0 | 97.80 Neigh | 0.023508 | 0.023508 | 0.023508 | 0.0 | 0.22 Comm | 0.0601 | 0.0601 | 0.0601 | 0.0 | 0.55 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00079465 | 0.00079465 | 0.00079465 | 0.0 | 0.01 Other | | 0.1552 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134272 ave 134272 max 134272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134272 Ave neighs/atom = 1157.52 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 : 1183420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183420 -19.60072 -19.60072 -3.8937764 1.1078934 -0.13815637 -12.651066 -19.60072 0 1183500 -19.600826 -19.600826 -0.11129894 -0.10207733 -0.18517548 -0.046644014 -19.600826 0 1183600 -19.600827 -19.600827 -0.032850707 -0.069638759 0.11193679 -0.14085015 -19.600827 0 1183700 -19.600827 -19.600827 -0.0031645294 0.0040016315 -0.010663485 -0.0028317351 -19.600827 0 1183800 -19.600827 -19.600827 0.043809945 0.0043086563 0.068742535 0.058378644 -19.600827 0 1183900 -19.600827 -19.600827 -0.00069856364 -0.00075296475 -0.0007501143 -0.00059261186 -19.600827 0 1184000 -19.600827 -19.600827 -5.6893448e-07 -1.3897997e-05 -5.6291416e-05 6.848261e-05 -19.600827 0 1184100 -19.600827 -19.600827 6.5380766e-06 1.314296e-05 9.530042e-06 -3.0587719e-06 -19.600827 0 1184133 -19.600827 -19.600827 -7.7928397e-06 -5.6131023e-06 -1.9536467e-05 1.7710503e-06 -19.600827 0 Loop time of 10.9646 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6007204229 -19.6008267512 -19.6008267512 Force two-norm initial, final = 0.0543327 8.61912e-08 Force max component initial, final = 0.0533226 8.2332e-08 Final line search alpha, max atom move = 1 8.2332e-08 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.696 | 10.696 | 10.696 | 0.0 | 97.55 Neigh | 0.049977 | 0.049977 | 0.049977 | 0.0 | 0.46 Comm | 0.061965 | 0.061965 | 0.061965 | 0.0 | 0.57 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.01 Other | | 0.1561 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134268 ave 134268 max 134268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134268 Ave neighs/atom = 1157.48 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 : 1184133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184133 -19.60508 -19.60508 -5.617285 1.5006468 -0.18879814 -18.163704 -19.60508 0 1184200 -19.605291 -19.605291 -0.32724521 -0.49234903 -0.3585593 -0.1308273 -19.605291 0 1184300 -19.605297 -19.605297 -0.087359977 -0.08205733 -0.11167585 -0.068346752 -19.605297 0 1184400 -19.605297 -19.605297 0.01520055 -0.0059854992 -0.03348621 0.08507336 -19.605297 0 1184500 -19.605297 -19.605297 0.00024676292 -0.0041009485 0.0032743919 0.0015668453 -19.605297 0 1184600 -19.605297 -19.605297 -0.00010892036 -0.0001332877 2.7098571e-06 -0.00019618325 -19.605297 0 1184700 -19.605297 -19.605297 1.2489786e-05 2.7520333e-05 1.3155802e-05 -3.2067784e-06 -19.605297 0 1184713 -19.605297 -19.605297 3.2534594e-07 2.1731448e-06 -3.6572036e-06 2.4600967e-06 -19.605297 0 Loop time of 8.95826 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6050803098 -19.6052966948 -19.6052966948 Force two-norm initial, final = 0.0779363 2.10416e-08 Force max component initial, final = 0.0765456 1.5409e-08 Final line search alpha, max atom move = 1 1.5409e-08 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7205 | 8.7205 | 8.7205 | 0.0 | 97.35 Neigh | 0.058476 | 0.058476 | 0.058476 | 0.0 | 0.65 Comm | 0.051362 | 0.051362 | 0.051362 | 0.0 | 0.57 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.01 Other | | 0.1271 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134270 ave 134270 max 134270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134270 Ave neighs/atom = 1157.5 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 : 1184713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184713 -19.61089 -19.61089 -7.3520454 1.7746655 -0.21986345 -23.610938 -19.61089 0 1184800 -19.611246 -19.611246 0.25224229 0.28453588 0.19948375 0.27270722 -19.611246 0 1184900 -19.611257 -19.611257 0.025440715 0.023080875 0.031779449 0.021461821 -19.611257 0 1185000 -19.611258 -19.611258 -0.0023559602 0.0035335126 -0.015721159 0.0051197654 -19.611258 0 1185100 -19.611258 -19.611258 -0.012714333 0.020975359 -0.054324795 -0.004793562 -19.611258 0 1185200 -19.611258 -19.611258 0.002038203 0.0043765928 -0.00063163663 0.0023696529 -19.611258 0 1185300 -19.611258 -19.611258 0.0033321263 0.0012642091 0.0055134403 0.0032187295 -19.611258 0 1185400 -19.611258 -19.611258 0.001745719 0.0030141738 0.0030949227 -0.00087193956 -19.611258 0 1185419 -19.611258 -19.611258 4.0015151e-07 4.7227913e-06 -8.7183721e-07 -2.6504996e-06 -19.611258 0 Loop time of 10.8772 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6108899145 -19.611258239 -19.611258239 Force two-norm initial, final = 0.101224 1.33871e-06 Force max component initial, final = 0.0994786 2.95056e-07 Final line search alpha, max atom move = 0.5 1.47528e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.603 | 10.603 | 10.603 | 0.0 | 97.48 Neigh | 0.055486 | 0.055486 | 0.055486 | 0.0 | 0.51 Comm | 0.061969 | 0.061969 | 0.061969 | 0.0 | 0.57 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.01 Other | | 0.1559 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134326 ave 134326 max 134326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134326 Ave neighs/atom = 1157.98 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 : 1185419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185419 -19.618227 -19.618227 -9.0748562 1.9303549 -0.25493944 -28.899984 -19.618227 0 1185500 -19.61878 -19.61878 -0.23414693 -0.57608584 -0.12913254 0.0027775783 -19.61878 0 1185600 -19.618788 -19.618788 -0.023071677 0.0560546 0.059615425 -0.18488505 -19.618788 0 1185700 -19.618789 -19.618789 0.039690513 0.1275759 -0.028252038 0.019747681 -19.618789 0 1185800 -19.618789 -19.618789 -0.032432946 -0.037851082 -0.032027974 -0.027419781 -19.618789 0 1185900 -19.618789 -19.618789 -0.0053429428 -0.0017957945 0.0035308885 -0.017763922 -19.618789 0 1186000 -19.618789 -19.618789 -0.0032282103 -0.0010717613 -0.00036539887 -0.0082474708 -19.618789 0 1186100 -19.618789 -19.618789 0.00066880683 0.003430648 0.0019721404 -0.0033963679 -19.618789 0 1186149 -19.618789 -19.618789 0.00036991961 0.00051612473 0.00028375627 0.00030987783 -19.618789 0 Loop time of 11.258 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6182268837 -19.6187888245 -19.6187888245 Force two-norm initial, final = 0.123812 2.87916e-06 Force max component initial, final = 0.121726 2.17303e-06 Final line search alpha, max atom move = 1 2.17303e-06 Iterations, force evaluations = 730 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.954 | 10.954 | 10.954 | 0.0 | 97.30 Neigh | 0.077976 | 0.077976 | 0.077976 | 0.0 | 0.69 Comm | 0.064821 | 0.064821 | 0.064821 | 0.0 | 0.58 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.01 Other | | 0.1601 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134359 ave 134359 max 134359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134359 Ave neighs/atom = 1158.27 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 : 1186149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186149 -19.627168 -19.627168 -10.804895 1.9159122 -0.24306435 -34.087533 -19.627168 0 1186200 -19.627917 -19.627917 -0.7506532 0.046357773 -1.6863784 -0.61193902 -19.627917 0 1186300 -19.627964 -19.627964 0.020436187 0.020259779 0.083070518 -0.042021735 -19.627964 0 1186400 -19.627964 -19.627964 0.023445672 -0.014824125 0.0074099732 0.077751169 -19.627964 0 1186500 -19.627964 -19.627964 0.0040789236 0.022655951 -0.027926185 0.017507005 -19.627964 0 1186600 -19.627964 -19.627964 0.001971738 0.024455273 0.0077500122 -0.026290071 -19.627964 0 1186700 -19.627964 -19.627964 -0.0017166364 -0.0087547634 0.012467468 -0.0088626138 -19.627964 0 1186800 -19.627964 -19.627964 -0.00042494215 -0.0017411292 -0.0022492087 0.0027155115 -19.627964 0 1186900 -19.627964 -19.627964 0.00093617247 0.00074413015 0.0015160355 0.00054835174 -19.627964 0 1187000 -19.627964 -19.627964 7.4801511e-05 0.00025316102 -5.9862982e-05 3.1106492e-05 -19.627964 0 1187100 -19.627964 -19.627964 9.3497236e-07 -6.6998418e-07 -3.1719444e-06 6.6468456e-06 -19.627964 0 1187200 -19.627964 -19.627964 -5.3918616e-07 -1.7903952e-06 6.532625e-07 -4.804258e-07 -19.627964 0 1187300 -19.627964 -19.627964 1.2433776e-07 9.1370543e-08 -1.0037882e-09 2.8264652e-07 -19.627964 0 1187394 -19.627964 -19.627964 -3.4775793e-09 -5.8532086e-09 7.9028888e-09 -1.2482418e-08 -19.627964 0 Loop time of 19.1966 on 1 procs for 1245 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.627167797 -19.6279644987 -19.6279644987 Force two-norm initial, final = 0.145919 6.78856e-11 Force max component initial, final = 0.143523 5.25565e-11 Final line search alpha, max atom move = 1 5.25565e-11 Iterations, force evaluations = 1245 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.722 | 18.722 | 18.722 | 0.0 | 97.53 Neigh | 0.091539 | 0.091539 | 0.091539 | 0.0 | 0.48 Comm | 0.10841 | 0.10841 | 0.10841 | 0.0 | 0.56 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0014052 | 0.0014052 | 0.0014052 | 0.0 | 0.01 Other | | 0.2731 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134384 ave 134384 max 134384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134384 Ave neighs/atom = 1158.48 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 : 1187394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187394 -19.637774 -19.637774 -12.563623 1.5930066 -0.17142299 -39.112452 -19.637774 0 1187400 -19.638478 -19.638478 1.8781001 4.3384295 3.6033919 -2.3075212 -19.638478 0 1187500 -19.638838 -19.638838 -0.099461985 0.17504034 -0.20873867 -0.26468762 -19.638838 0 1187600 -19.638841 -19.638841 0.037192771 0.0087039277 0.15144946 -0.04857507 -19.638841 0 1187700 -19.638841 -19.638841 -0.065245087 -0.12076359 -0.051463031 -0.023508644 -19.638841 0 1187800 -19.638841 -19.638841 -0.06727672 -0.10050829 -0.037949522 -0.063372349 -19.638841 0 1187900 -19.638841 -19.638841 0.0041911976 0.0092062401 0.00074018712 0.0026271655 -19.638841 0 1188000 -19.638841 -19.638841 0.00055220555 0.0012826749 -0.00023874601 0.00061268774 -19.638841 0 1188100 -19.638841 -19.638841 -1.2856187e-08 -2.0809995e-07 1.4675147e-07 2.277992e-08 -19.638841 0 Loop time of 10.9323 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6377739708 -19.6388412299 -19.6388412299 Force two-norm initial, final = 0.167269 1.63529e-08 Force max component initial, final = 0.164609 4.67188e-09 Final line search alpha, max atom move = 0.5 2.33594e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.594 | 10.594 | 10.594 | 0.0 | 96.90 Neigh | 0.11834 | 0.11834 | 0.11834 | 0.0 | 1.08 Comm | 0.064571 | 0.064571 | 0.064571 | 0.0 | 0.59 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.01 Other | | 0.1547 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134420 ave 134420 max 134420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134420 Ave neighs/atom = 1158.79 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 : 1188100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188100 -19.650057 -19.650057 -14.183378 1.0257016 -0.0030401625 -43.572796 -19.650057 0 1188200 -19.651397 -19.651397 -0.31591084 -0.61907098 -0.77773387 0.44907233 -19.651397 0 1188300 -19.651405 -19.651405 0.30276507 0.11905122 0.31766247 0.47158151 -19.651405 0 1188400 -19.651407 -19.651407 -0.12771809 -0.31008668 -0.24081389 0.16774631 -19.651407 0 1188500 -19.651412 -19.651412 -0.035676038 -0.032382911 -0.027074936 -0.047570269 -19.651412 0 1188600 -19.651412 -19.651412 -0.047499201 -0.030595783 -0.11762021 0.0057183924 -19.651412 0 1188700 -19.651412 -19.651412 -0.012709861 -0.019963525 -0.0022586968 -0.01590736 -19.651412 0 1188800 -19.651412 -19.651412 -0.010307735 -0.013477121 -0.0067737556 -0.01067233 -19.651412 0 1188900 -19.651412 -19.651412 -0.0039052909 -0.0067969156 -0.0035648024 -0.0013541546 -19.651412 0 1189000 -19.651412 -19.651412 -7.5183403e-05 -6.1070857e-05 -0.0001698964 5.4170497e-06 -19.651412 0 1189100 -19.651412 -19.651412 -1.072681e-05 -1.6767497e-05 -1.5991108e-05 5.7817395e-07 -19.651412 0 1189175 -19.651412 -19.651412 -4.346599e-10 -1.2791094e-08 6.7198072e-09 4.7673074e-09 -19.651412 0 Loop time of 16.6225 on 1 procs for 1075 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.65005726 -19.6514119931 -19.6514119931 Force two-norm initial, final = 0.186217 2.58354e-10 Force max component initial, final = 0.183289 5.37716e-11 Final line search alpha, max atom move = 0.5 2.68858e-11 Iterations, force evaluations = 1075 2143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.154 | 16.154 | 16.154 | 0.0 | 97.18 Neigh | 0.13432 | 0.13432 | 0.13432 | 0.0 | 0.81 Comm | 0.096242 | 0.096242 | 0.096242 | 0.0 | 0.58 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.00 Modify | 0.0012183 | 0.0012183 | 0.0012183 | 0.0 | 0.01 Other | | 0.2363 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134507 ave 134507 max 134507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134507 Ave neighs/atom = 1159.54 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 : 1189175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189175 -19.663908 -19.663908 -15.584294 0.10808178 0.32005777 -47.181022 -19.663908 0 1189200 -19.665341 -19.665341 1.2514775 2.1186119 0.49937729 1.1364435 -19.665341 0 1189300 -19.665528 -19.665528 -0.31058692 -0.68788228 0.14299377 -0.38687226 -19.665528 0 1189400 -19.665531 -19.665531 0.03488514 0.055228893 -0.078019283 0.12744581 -19.665531 0 1189500 -19.665532 -19.665532 -0.040215695 -0.11368426 -0.0028484124 -0.0041144138 -19.665532 0 1189600 -19.665534 -19.665534 -0.015701421 0.0040970226 -0.052004413 0.0008031283 -19.665534 0 1189700 -19.665534 -19.665534 0.014658297 0.027119119 0.025708252 -0.0088524802 -19.665534 0 1189800 -19.665534 -19.665534 0.00065319123 -0.0038212667 0.030203238 -0.024422398 -19.665534 0 1189900 -19.665534 -19.665534 -0.002055813 0.024457311 -0.036750545 0.0061257945 -19.665534 0 1190000 -19.665534 -19.665534 0.00043301541 -0.001373582 0.0033390053 -0.00066637709 -19.665534 0 1190100 -19.665534 -19.665534 0.00012237178 -9.0610273e-05 0.00022220825 0.00023551736 -19.665534 0 1190200 -19.665534 -19.665534 -0.0001377666 7.1012728e-05 -0.00026285225 -0.00022146027 -19.665534 0 1190300 -19.665534 -19.665534 -1.9295258e-05 8.6215917e-05 -0.00012553238 -1.8569309e-05 -19.665534 0 1190400 -19.665534 -19.665534 2.0181356e-07 -2.0234846e-06 2.3336547e-08 2.6055887e-06 -19.665534 0 1190500 -19.665534 -19.665534 4.6591865e-09 -1.3708717e-08 2.2938733e-08 4.7475432e-09 -19.665534 0 1190511 -19.665534 -19.665534 1.7381109e-08 3.7869294e-08 -2.5681522e-09 1.6842186e-08 -19.665534 0 Loop time of 20.6748 on 1 procs for 1336 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6639081804 -19.6655336723 -19.6655336723 Force two-norm initial, final = 0.201563 1.97739e-10 Force max component initial, final = 0.198358 1.59099e-10 Final line search alpha, max atom move = 1 1.59099e-10 Iterations, force evaluations = 1336 2670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.129 | 20.129 | 20.129 | 0.0 | 97.36 Neigh | 0.13411 | 0.13411 | 0.13411 | 0.0 | 0.65 Comm | 0.11771 | 0.11771 | 0.11771 | 0.0 | 0.57 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.0015166 | 0.0015166 | 0.0015166 | 0.0 | 0.01 Other | | 0.2924 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134656 ave 134656 max 134656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134656 Ave neighs/atom = 1160.83 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 : 1190511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190511 -19.679003 -19.679003 -16.57574 -1.2824877 0.88463783 -49.329369 -19.679003 0 1190600 -19.680808 -19.680808 -0.70241236 -0.11664785 -0.67205607 -1.3185332 -19.680808 0 1190700 -19.680819 -19.680819 -0.026476186 -0.22351794 0.30679895 -0.16270958 -19.680819 0 1190800 -19.680819 -19.680819 -0.037178908 -0.092649439 0.043260372 -0.062147657 -19.680819 0 1190900 -19.680819 -19.680819 0.0012692856 0.0019627816 0.0072957805 -0.0054507054 -19.680819 0 1191000 -19.680819 -19.680819 -0.025955657 -0.020984956 -0.054165454 -0.0027165608 -19.680819 0 1191100 -19.680819 -19.680819 0.0017867556 0.0019933812 0.0015602387 0.0018066469 -19.680819 0 1191200 -19.680819 -19.680819 0.00094272425 0.0013302374 0.0019304363 -0.0004325009 -19.680819 0 1191300 -19.680819 -19.680819 -0.0029157567 -0.0012378432 -0.0031280229 -0.004381404 -19.680819 0 1191400 -19.680819 -19.680819 -0.00013333834 -0.00075197075 0.00051057041 -0.00015861469 -19.680819 0 1191500 -19.680819 -19.680819 0.00029808429 4.2157124e-05 0.00023964842 0.00061244731 -19.680819 0 1191592 -19.680819 -19.680819 -8.8066057e-07 2.5642911e-06 -5.2842134e-06 7.7940652e-08 -19.680819 0 Loop time of 16.7335 on 1 procs for 1081 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 = -19.6790028934 -19.6808192633 -19.6808192633 Force two-norm initial, final = 0.210816 4.11412e-08 Force max component initial, final = 0.207267 2.21903e-08 Final line search alpha, max atom move = 0.5 1.10952e-08 Iterations, force evaluations = 1081 2157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.272 | 16.272 | 16.272 | 0.0 | 97.24 Neigh | 0.12726 | 0.12726 | 0.12726 | 0.0 | 0.76 Comm | 0.095984 | 0.095984 | 0.095984 | 0.0 | 0.57 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.0012167 | 0.0012167 | 0.0012167 | 0.0 | 0.01 Other | | 0.2367 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134727 ave 134727 max 134727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134727 Ave neighs/atom = 1161.44 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 : 1191592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191592 -19.694658 -19.694658 -16.796168 -3.1030435 1.8310586 -49.11652 -19.694658 0 1191600 -19.695876 -19.695876 1.353952 1.2591088 1.2185014 1.5842457 -19.695876 0 1191700 -19.696464 -19.696464 -1.0719809 -1.7796216 -0.59800426 -0.83831674 -19.696464 0 1191800 -19.696484 -19.696484 -0.53950682 -0.5318357 -0.63017454 -0.45651021 -19.696484 0 1191900 -19.696487 -19.696487 0.016646255 -0.16687233 0.19913426 0.017676839 -19.696487 0 1192000 -19.696493 -19.696493 0.14920037 0.046876755 0.17655274 0.22417162 -19.696493 0 1192100 -19.696493 -19.696493 -0.0050624066 0.12406412 -0.010374972 -0.12887637 -19.696493 0 1192200 -19.696494 -19.696494 0.050162441 0.015508655 0.042932078 0.092046591 -19.696494 0 1192300 -19.696494 -19.696494 0.0016990653 -0.012548597 -0.057707253 0.075353046 -19.696494 0 1192400 -19.696494 -19.696494 -0.0011874459 -0.0046339619 0.00059684678 0.00047477741 -19.696494 0 1192422 -19.696494 -19.696494 -0.0025395362 -0.0023770568 -0.0020027603 -0.0032387915 -19.696494 0 Loop time of 13.106 on 1 procs for 830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6946575531 -19.6964937918 -19.6964937918 Force two-norm initial, final = 0.210336 1.88684e-05 Force max component initial, final = 0.206247 1.36013e-05 Final line search alpha, max atom move = 1 1.36013e-05 Iterations, force evaluations = 830 1659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.659 | 12.659 | 12.659 | 0.0 | 96.59 Neigh | 0.18235 | 0.18235 | 0.18235 | 0.0 | 1.39 Comm | 0.079222 | 0.079222 | 0.079222 | 0.0 | 0.60 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.01 Other | | 0.1844 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134850 ave 134850 max 134850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134850 Ave neighs/atom = 1162.5 Neighbor list builds = 92 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192422 -19.709687 -19.709687 -15.837247 -5.3819507 3.2527487 -45.38254 -19.709687 0 1192500 -19.711237 -19.711237 0.099426295 5.7486678 -2.6765507 -2.7738382 -19.711237 0 1192600 -19.711278 -19.711278 -0.27386962 -0.45044764 -0.61091904 0.23975783 -19.711278 0 1192700 -19.71128 -19.71128 0.16388495 0.15068843 0.16013601 0.1808304 -19.71128 0 1192800 -19.711282 -19.711282 -0.0019560227 0.012274618 0.018865828 -0.037008513 -19.711282 0 1192900 -19.711282 -19.711282 -0.0031726685 -0.0092463697 -0.0058427769 0.005571141 -19.711282 0 1193000 -19.711282 -19.711282 -0.0075343994 -0.00375694 -0.011200466 -0.0076457923 -19.711282 0 1193100 -19.711282 -19.711282 -0.00039860674 0.00037397628 0.0023771744 -0.0039469709 -19.711282 0 1193200 -19.711282 -19.711282 0.0011729605 0.0022385254 0.000425683 0.00085467302 -19.711282 0 1193300 -19.711282 -19.711282 0.00027771133 -0.00026836711 0.0007851209 0.00031638018 -19.711282 0 1193400 -19.711282 -19.711282 0.00025612946 0.00021444878 0.00031501799 0.00023892162 -19.711282 0 1193403 -19.711282 -19.711282 -0.00024613699 -7.0711549e-05 -0.00040905006 -0.00025864936 -19.711282 0 Loop time of 15.2399 on 1 procs for 981 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7096871682 -19.7112822327 -19.7112822327 Force two-norm initial, final = 0.195641 2.65499e-06 Force max component initial, final = 0.190455 1.71569e-06 Final line search alpha, max atom move = 1 1.71569e-06 Iterations, force evaluations = 981 1961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.798 | 14.798 | 14.798 | 0.0 | 97.10 Neigh | 0.1377 | 0.1377 | 0.1377 | 0.0 | 0.90 Comm | 0.088451 | 0.088451 | 0.088451 | 0.0 | 0.58 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.01 Other | | 0.2143 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134958 ave 134958 max 134958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134958 Ave neighs/atom = 1163.43 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 : 1193403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193403 -19.722403 -19.722403 -13.268303 -7.8160392 5.2078295 -37.196698 -19.722403 0 1193500 -19.723473 -19.723473 0.38886352 0.65583606 0.22983147 0.28092303 -19.723473 0 1193600 -19.723496 -19.723496 0.39192476 0.38829199 0.4149448 0.37253749 -19.723496 0 1193700 -19.723496 -19.723496 -0.081013699 0.0043108904 -0.01233239 -0.2350196 -19.723496 0 1193800 -19.723497 -19.723497 -0.087565148 -0.16023084 0.028045471 -0.13051008 -19.723497 0 1193900 -19.723497 -19.723497 0.098448631 0.073338728 0.21949317 0.0025139961 -19.723497 0 1194000 -19.723497 -19.723497 0.019971789 0.031925428 -0.027447664 0.055437604 -19.723497 0 1194100 -19.723497 -19.723497 -0.029361005 -0.069109896 -0.017746698 -0.0012264224 -19.723497 0 1194200 -19.723497 -19.723497 -0.00010523684 4.6291293e-05 0.00039502808 -0.00075702988 -19.723497 0 1194300 -19.723497 -19.723497 -1.4310508e-05 4.3724484e-05 2.2744188e-05 -0.0001094002 -19.723497 0 1194400 -19.723497 -19.723497 -2.8230823e-07 -2.0250286e-07 4.1341128e-08 -6.8576297e-07 -19.723497 0 1194460 -19.723497 -19.723497 -2.4229954e-09 -2.4815394e-09 -1.6762532e-09 -3.1111937e-09 -19.723497 0 Loop time of 16.3675 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7224025114 -19.7234972929 -19.7234972929 Force two-norm initial, final = 0.163749 5.5935e-10 Force max component initial, final = 0.156019 1.72997e-10 Final line search alpha, max atom move = 0.5 8.64985e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.939 | 15.939 | 15.939 | 0.0 | 97.38 Neigh | 0.10261 | 0.10261 | 0.10261 | 0.0 | 0.63 Comm | 0.092837 | 0.092837 | 0.092837 | 0.0 | 0.57 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0011613 | 0.0011613 | 0.0011613 | 0.0 | 0.01 Other | | 0.2315 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135030 ave 135030 max 135030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135030 Ave neighs/atom = 1164.05 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194460 -19.730987 -19.730987 -8.885199 -9.8444597 7.6129625 -24.4241 -19.730987 0 1194500 -19.731463 -19.731463 -0.12750172 -0.92783513 -0.47124985 1.0165798 -19.731463 0 1194600 -19.731485 -19.731485 0.44358904 0.3119764 0.33860468 0.68018603 -19.731485 0 1194700 -19.731499 -19.731499 -0.033994479 -0.050820667 -0.07594536 0.024782589 -19.731499 0 1194800 -19.7315 -19.7315 -0.059599732 -0.067703764 -0.042267133 -0.068828298 -19.7315 0 1194900 -19.7315 -19.7315 2.2519745e-05 -0.0016953414 0.00099653262 0.00076636804 -19.7315 0 1195000 -19.7315 -19.7315 -6.2658154e-06 -1.8818646e-05 -8.2931121e-06 8.3143119e-06 -19.7315 0 1195100 -19.7315 -19.7315 -2.4537056e-07 -1.3650993e-07 -4.0710092e-07 -1.9250082e-07 -19.7315 0 1195176 -19.7315 -19.7315 5.8299262e-10 -1.7295621e-09 -3.7817115e-09 7.2602515e-09 -19.7315 0 Loop time of 11.137 on 1 procs for 716 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 = -19.730986886 -19.7315002253 -19.7315002253 Force two-norm initial, final = 0.116838 6.56583e-11 Force max component initial, final = 0.102403 3.04423e-11 Final line search alpha, max atom move = 0.5 1.52211e-11 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.841 | 10.841 | 10.841 | 0.0 | 97.34 Neigh | 0.074655 | 0.074655 | 0.074655 | 0.0 | 0.67 Comm | 0.063386 | 0.063386 | 0.063386 | 0.0 | 0.57 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.01 Other | | 0.1573 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135163 ave 135163 max 135163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135163 Ave neighs/atom = 1165.2 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 : 1195176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195176 -19.73431 -19.73431 -3.3830747 -11.116142 9.9059023 -8.9389841 -19.73431 0 1195200 -19.734424 -19.734424 0.37169997 0.74958884 0.89280425 -0.52729318 -19.734424 0 1195300 -19.734441 -19.734441 0.013353758 0.15424153 -0.096657887 -0.017522372 -19.734441 0 1195400 -19.734441 -19.734441 -0.0032816113 -0.043998075 0.026801535 0.0073517061 -19.734441 0 1195500 -19.734441 -19.734441 -0.022147602 -0.0061832503 -0.036887325 -0.023372231 -19.734441 0 1195600 -19.734441 -19.734441 -0.0055837517 -0.019699851 -0.035460962 0.038409558 -19.734441 0 1195700 -19.734441 -19.734441 0.0073168115 0.0080853929 0.0040689227 0.009796119 -19.734441 0 1195800 -19.734441 -19.734441 -0.0026609411 0.0017803694 -0.0081043324 -0.0016588602 -19.734441 0 1195900 -19.734441 -19.734441 0.0036550285 0.0043499736 0.0053943983 0.0012207135 -19.734441 0 1196000 -19.734441 -19.734441 7.9848694e-05 0.00024141032 2.0119678e-05 -2.1983918e-05 -19.734441 0 1196100 -19.734441 -19.734441 1.0996594e-07 1.8659649e-07 -5.2998871e-07 6.7329003e-07 -19.734441 0 1196200 -19.734441 -19.734441 5.2272604e-09 -1.5605547e-08 2.2079009e-08 9.2083187e-09 -19.734441 0 1196240 -19.734441 -19.734441 2.4434096e-11 -1.1715296e-09 -9.0013678e-10 2.1449687e-09 -19.734441 0 Loop time of 16.5759 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7343097288 -19.7344412861 -19.7344412861 Force two-norm initial, final = 0.0735509 4.98692e-11 Force max component initial, final = 0.0465942 9.98142e-12 Final line search alpha, max atom move = 0.5 4.99071e-12 Iterations, force evaluations = 1064 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.221 | 16.221 | 16.221 | 0.0 | 97.86 Neigh | 0.027459 | 0.027459 | 0.027459 | 0.0 | 0.17 Comm | 0.09025 | 0.09025 | 0.09025 | 0.0 | 0.54 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 0.01 Other | | 0.2353 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135138 ave 135138 max 135138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135138 Ave neighs/atom = 1164.98 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 : 1196240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196240 -19.732631 -19.732631 2.0594607 -11.272022 11.486709 5.9636956 -19.732631 0 1196300 -19.732704 -19.732704 -0.34095989 -0.75023653 0.013418372 -0.28606153 -19.732704 0 1196400 -19.732706 -19.732706 -0.063445142 -0.050931506 -0.064557623 -0.074846295 -19.732706 0 1196500 -19.732706 -19.732706 -0.072614246 -0.085868531 -0.078289464 -0.053684743 -19.732706 0 1196600 -19.732707 -19.732707 -0.03124749 0.031191512 0.052593491 -0.17752747 -19.732707 0 1196700 -19.732707 -19.732707 -0.011681941 -0.01932954 0.0069970968 -0.02271338 -19.732707 0 1196800 -19.732707 -19.732707 0.016584697 0.012322721 0.020804214 0.016627155 -19.732707 0 1196900 -19.732707 -19.732707 -0.0076975342 -0.020674343 -0.0035325909 0.0011143317 -19.732707 0 1197000 -19.732707 -19.732707 0.00013310709 0.0001756566 0.00015415934 6.9505343e-05 -19.732707 0 1197100 -19.732707 -19.732707 1.4177363e-05 7.9418182e-05 -4.0309029e-05 3.4229354e-06 -19.732707 0 1197200 -19.732707 -19.732707 -4.5839121e-06 -1.7041695e-05 -1.0635466e-07 3.3963134e-06 -19.732707 0 1197300 -19.732707 -19.732707 -1.569181e-06 4.212545e-06 -1.1407589e-05 2.4875012e-06 -19.732707 0 1197400 -19.732707 -19.732707 1.9057416e-07 2.849386e-07 7.3280288e-08 2.135036e-07 -19.732707 0 1197500 -19.732707 -19.732707 -2.1871244e-09 -1.3814318e-08 8.3495645e-09 -1.0966194e-09 -19.732707 0 1197523 -19.732707 -19.732707 1.8216473e-10 2.3321757e-10 7.704025e-11 2.3623638e-10 -19.732707 0 Loop time of 19.8367 on 1 procs for 1283 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7326307802 -19.7327072576 -19.7327072576 Force two-norm initial, final = 0.0723857 2.05228e-12 Force max component initial, final = 0.0481428 9.90087e-13 Final line search alpha, max atom move = 1 9.90087e-13 Iterations, force evaluations = 1283 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.417 | 19.417 | 19.417 | 0.0 | 97.89 Neigh | 0.017797 | 0.017797 | 0.017797 | 0.0 | 0.09 Comm | 0.10714 | 0.10714 | 0.10714 | 0.0 | 0.54 Output | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.00 Modify | 0.0015438 | 0.0015438 | 0.0015438 | 0.0 | 0.01 Other | | 0.2924 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135128 ave 135128 max 135128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135128 Ave neighs/atom = 1164.9 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 : 1197523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197523 -19.727432 -19.727432 6.1399915 -10.555451 11.97615 16.999276 -19.727432 0 1197600 -19.727649 -19.727649 0.14409197 0.19664554 0.19747094 0.038159436 -19.727649 0 1197700 -19.727651 -19.727651 -0.012661329 -0.08075384 0.072100341 -0.029330487 -19.727651 0 1197800 -19.727651 -19.727651 -0.0089612593 -0.0093146693 -0.0039092155 -0.013659893 -19.727651 0 1197900 -19.727651 -19.727651 -0.00042785852 0.0011582696 0.0049988521 -0.0074406972 -19.727651 0 1198000 -19.727651 -19.727651 -0.00024558777 -0.0018404274 0.0016623165 -0.00055865237 -19.727651 0 1198100 -19.727651 -19.727651 -0.00038087219 -0.0040548474 0.00027779088 0.00263444 -19.727651 0 1198200 -19.727651 -19.727651 -0.00041361041 0.00020275515 -0.0020057445 0.00056215814 -19.727651 0 1198300 -19.727651 -19.727651 -0.00015795476 -0.0001784601 -0.00028487176 -1.0532424e-05 -19.727651 0 1198400 -19.727651 -19.727651 -8.9423928e-06 -1.1842662e-05 -1.3344668e-05 -1.6398483e-06 -19.727651 0 1198464 -19.727651 -19.727651 2.2928226e-06 -2.0470035e-07 -1.1499914e-05 1.8583082e-05 -19.727651 0 Loop time of 14.1557 on 1 procs for 941 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7274317441 -19.7276512952 -19.7276512952 Force two-norm initial, final = 0.0988266 9.23577e-08 Force max component initial, final = 0.0712509 7.78853e-08 Final line search alpha, max atom move = 1 7.78853e-08 Iterations, force evaluations = 941 1879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.824 | 13.824 | 13.824 | 0.0 | 97.65 Neigh | 0.042724 | 0.042724 | 0.042724 | 0.0 | 0.30 Comm | 0.078012 | 0.078012 | 0.078012 | 0.0 | 0.55 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.01 Other | | 0.21 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135088 ave 135088 max 135088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135088 Ave neighs/atom = 1164.55 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 : 1198464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198464 -19.720545 -19.720545 8.3848029 -9.2278905 11.393882 22.988417 -19.720545 0 1198500 -19.720877 -19.720877 0.20167343 0.18148302 0.18802974 0.23550752 -19.720877 0 1198600 -19.720898 -19.720898 -0.11577588 -0.13675704 -0.070889986 -0.13968062 -19.720898 0 1198700 -19.720899 -19.720899 -0.080661349 -0.11434949 -0.032153104 -0.095481454 -19.720899 0 1198800 -19.7209 -19.7209 -0.048208201 0.0055099669 -0.057781878 -0.09235269 -19.7209 0 1198900 -19.720901 -19.720901 0.083687707 0.077540384 0.12672785 0.046794889 -19.720901 0 1199000 -19.720901 -19.720901 0.0013732918 -0.0043009669 0.00093459231 0.0074862499 -19.720901 0 1199100 -19.720901 -19.720901 0.00029027038 0.0021754248 -0.0012917795 -1.283417e-05 -19.720901 0 1199109 -19.720901 -19.720901 -0.00053546973 -0.0021819507 0.0032179452 -0.0026424037 -19.720901 0 Loop time of 9.73763 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7205452823 -19.7209012894 -19.7209012894 Force two-norm initial, final = 0.115856 2.03155e-05 Force max component initial, final = 0.0963695 1.34911e-05 Final line search alpha, max atom move = 1 1.34911e-05 Iterations, force evaluations = 645 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.495 | 9.495 | 9.495 | 0.0 | 97.51 Neigh | 0.042611 | 0.042611 | 0.042611 | 0.0 | 0.44 Comm | 0.054287 | 0.054287 | 0.054287 | 0.0 | 0.56 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.01 Other | | 0.1447 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135017 ave 135017 max 135017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135017 Ave neighs/atom = 1163.94 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 : 1199109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199109 -19.713441 -19.713441 8.8816997 -7.6387177 10.010463 24.273354 -19.713441 0 1199200 -19.713816 -19.713816 0.26056901 0.040357436 -0.069118787 0.81046837 -19.713816 0 1199300 -19.713827 -19.713827 0.029390246 -0.17917963 0.20340256 0.063947804 -19.713827 0 1199400 -19.713828 -19.713828 -0.023336267 -0.058627949 -0.034705 0.023324148 -19.713828 0 1199500 -19.713828 -19.713828 0.00063571795 0.002509354 -1.8808613e-05 -0.00058339152 -19.713828 0 1199600 -19.713828 -19.713828 -0.0082259582 -0.0026989233 0.00062216243 -0.022601114 -19.713828 0 1199700 -19.713828 -19.713828 0.00052346683 0.0021658262 0.0020111283 -0.0026065541 -19.713828 0 1199800 -19.713828 -19.713828 -0.00103085 -0.0012110884 -0.0012690206 -0.00061244083 -19.713828 0 1199900 -19.713828 -19.713828 -0.00056287349 -0.0004834278 -0.00062499404 -0.00058019863 -19.713828 0 1200000 -19.713828 -19.713828 -4.729135e-05 -0.0003431548 -0.00010957581 0.00031085656 -19.713828 0 1200100 -19.713828 -19.713828 0.00036483599 0.00032441371 0.00035610174 0.00041399251 -19.713828 0 1200169 -19.713828 -19.713828 1.0041252e-06 -3.2294901e-05 -2.4437325e-05 5.9744602e-05 -19.713828 0 Loop time of 15.9946 on 1 procs for 1060 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 = -19.7134410568 -19.7138275968 -19.7138275968 Force two-norm initial, final = 0.116358 4.35786e-07 Force max component initial, final = 0.101779 2.50498e-07 Final line search alpha, max atom move = 0.5 1.25249e-07 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.574 | 15.574 | 15.574 | 0.0 | 97.37 Neigh | 0.092088 | 0.092088 | 0.092088 | 0.0 | 0.58 Comm | 0.089952 | 0.089952 | 0.089952 | 0.0 | 0.56 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.001111 | 0.001111 | 0.001111 | 0.0 | 0.01 Other | | 0.2375 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134977 ave 134977 max 134977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134977 Ave neighs/atom = 1163.59 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 : 1200169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200169 -19.707044 -19.707044 8.14601 -6.0445747 8.2078018 22.274803 -19.707044 0 1200200 -19.707339 -19.707339 -1.7961767 -1.898639 -2.1656942 -1.324197 -19.707339 0 1200300 -19.707356 -19.707356 -0.21929292 0.40546497 -1.1622407 0.098896969 -19.707356 0 1200400 -19.707365 -19.707365 -0.15578469 -0.28291824 -0.23097623 0.046540411 -19.707365 0 1200500 -19.707366 -19.707366 0.27447445 0.49026875 0.29254425 0.040610346 -19.707366 0 1200600 -19.707368 -19.707368 0.061486118 0.17678725 -0.040848677 0.048519784 -19.707368 0 1200700 -19.707368 -19.707368 0.042398713 0.015475346 0.042087605 0.069633189 -19.707368 0 1200800 -19.707369 -19.707369 0.019487635 0.029456728 0.0086181686 0.020388009 -19.707369 0 1200900 -19.707369 -19.707369 -0.004316966 -0.0043927981 -0.0045600155 -0.0039980844 -19.707369 0 1201000 -19.707369 -19.707369 0.0056404572 0.0049249566 0.003533568 0.0084628472 -19.707369 0 1201100 -19.707369 -19.707369 -2.9618988e-05 -0.00013492123 -0.00052839286 0.00057445713 -19.707369 0 1201200 -19.707369 -19.707369 -0.0014487461 -0.0018227235 -0.0015322123 -0.00099130251 -19.707369 0 1201232 -19.707369 -19.707369 1.669276e-05 1.8280132e-05 1.853873e-05 1.3259419e-05 -19.707369 0 Loop time of 15.9675 on 1 procs for 1063 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 = -19.7070439847 -19.7073686187 -19.7073686187 Force two-norm initial, final = 0.104326 4.8704e-07 Force max component initial, final = 0.0934217 1.00567e-07 Final line search alpha, max atom move = 0.5 5.02835e-08 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.58 | 15.58 | 15.58 | 0.0 | 97.57 Neigh | 0.059745 | 0.059745 | 0.059745 | 0.0 | 0.37 Comm | 0.088407 | 0.088407 | 0.088407 | 0.0 | 0.55 Output | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.00 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.01 Other | | 0.2378 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134912 ave 134912 max 134912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134912 Ave neighs/atom = 1163.03 Neighbor list builds = 31 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201232 -19.701869 -19.701869 6.6532525 -4.5283029 6.241813 18.246247 -19.701869 0 1201300 -19.702085 -19.702085 -0.50898988 -0.23234199 -0.19350232 -1.1011253 -19.702085 0 1201400 -19.702089 -19.702089 -0.0032515719 0.044488558 0.0081243336 -0.062367607 -19.702089 0 1201500 -19.702089 -19.702089 -0.0042533453 -0.0046833392 -0.0038957275 -0.0041809692 -19.702089 0 1201600 -19.702089 -19.702089 -0.00016504816 0.0010926881 -0.001659157 7.1324442e-05 -19.702089 0 1201700 -19.702089 -19.702089 -0.00027522634 0.00016006875 -0.00037020293 -0.00061554483 -19.702089 0 1201800 -19.702089 -19.702089 -0.00027738832 -0.0002486235 -0.00037638348 -0.00020715798 -19.702089 0 1201900 -19.702089 -19.702089 3.9619909e-06 2.5340593e-05 9.301578e-06 -2.2756198e-05 -19.702089 0 1201938 -19.702089 -19.702089 -2.5029639e-08 -5.120147e-08 -1.9323353e-08 -4.5640946e-09 -19.702089 0 Loop time of 10.6042 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7018689601 -19.7020893845 -19.7020893845 Force two-norm initial, final = 0.084416 1.97421e-08 Force max component initial, final = 0.0765432 4.06372e-09 Final line search alpha, max atom move = 0.5 2.03186e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.335 | 10.335 | 10.335 | 0.0 | 97.46 Neigh | 0.050049 | 0.050049 | 0.050049 | 0.0 | 0.47 Comm | 0.059481 | 0.059481 | 0.059481 | 0.0 | 0.56 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.01 Other | | 0.1587 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134794 ave 134794 max 134794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134794 Ave neighs/atom = 1162.02 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 : 1201938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201938 -19.698183 -19.698183 4.7667458 -3.038822 4.290561 13.048498 -19.698183 0 1202000 -19.698298 -19.698298 -0.07683075 -0.24885148 0.2329205 -0.21456128 -19.698298 0 1202100 -19.698299 -19.698299 0.076798155 0.04706582 0.15559193 0.027736712 -19.698299 0 1202200 -19.6983 -19.6983 0.1914937 0.10658112 0.24728716 0.22061282 -19.6983 0 1202300 -19.6983 -19.6983 0.020135148 -0.019021352 0.015715682 0.063711115 -19.6983 0 1202400 -19.698301 -19.698301 -0.00060987096 -0.0014958273 -0.00020738351 -0.00012640209 -19.698301 0 1202500 -19.698301 -19.698301 -3.5105632e-06 4.0654789e-07 -1.9905656e-05 8.9674183e-06 -19.698301 0 1202600 -19.698301 -19.698301 5.1248557e-07 3.8384611e-06 -8.6517064e-06 6.350702e-06 -19.698301 0 1202700 -19.698301 -19.698301 -1.686151e-08 -1.0674397e-08 3.8566162e-10 -4.0295794e-08 -19.698301 0 1202800 -19.698301 -19.698301 8.2467353e-09 1.2470251e-08 8.1433316e-09 4.1266228e-09 -19.698301 0 1202900 -19.698301 -19.698301 1.9853691e-10 3.3450966e-10 -4.3206564e-10 6.9316669e-10 -19.698301 0 1202926 -19.698301 -19.698301 -2.4484787e-10 -2.3406403e-10 -2.9726599e-10 -2.0321361e-10 -19.698301 0 Loop time of 14.8112 on 1 procs for 988 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.698183088 -19.6983005343 -19.6983005343 Force two-norm initial, final = 0.0600009 2.06316e-12 Force max component initial, final = 0.054749 1.24742e-12 Final line search alpha, max atom move = 1 1.24742e-12 Iterations, force evaluations = 988 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.467 | 14.467 | 14.467 | 0.0 | 97.68 Neigh | 0.037882 | 0.037882 | 0.037882 | 0.0 | 0.26 Comm | 0.081766 | 0.081766 | 0.081766 | 0.0 | 0.55 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.01 Other | | 0.2228 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134779 ave 134779 max 134779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134779 Ave neighs/atom = 1161.89 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 : 1202926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202926 -19.696116 -19.696116 2.7047499 -1.6428675 2.3604365 7.3966806 -19.696116 0 1203000 -19.696158 -19.696158 0.03226313 -0.10726342 -0.095555572 0.29960839 -19.696158 0 1203100 -19.696159 -19.696159 0.039665233 0.071682787 0.025902026 0.021410886 -19.696159 0 1203200 -19.696159 -19.696159 -0.098907609 -0.12377935 -0.072747806 -0.10019567 -19.696159 0 1203300 -19.696159 -19.696159 0.013524624 0.013203531 0.0090811684 0.018289173 -19.696159 0 1203400 -19.696159 -19.696159 0.0062877398 0.012836451 0.014769428 -0.0087426592 -19.696159 0 1203500 -19.696159 -19.696159 -0.012458309 -0.022930222 -0.012301533 -0.0021431719 -19.696159 0 1203600 -19.696159 -19.696159 0.005166661 0.0078201192 0.0046806655 0.0029991982 -19.696159 0 1203700 -19.696159 -19.696159 -0.00081198751 0.0030737042 -0.0054335814 -7.608537e-05 -19.696159 0 1203800 -19.696159 -19.696159 -0.00017690871 -5.7864572e-05 0.00017745463 -0.00065031618 -19.696159 0 1203900 -19.696159 -19.696159 -5.7748607e-05 -7.9105656e-05 -2.5204691e-05 -6.8935475e-05 -19.696159 0 1204000 -19.696159 -19.696159 -0.00031940135 -0.00017737854 -0.00048825523 -0.00029257029 -19.696159 0 1204100 -19.696159 -19.696159 0.00012282171 0.00034276573 0.00011551649 -8.9817085e-05 -19.696159 0 1204200 -19.696159 -19.696159 -2.9028143e-05 -0.00012272057 6.8147483e-05 -3.2511347e-05 -19.696159 0 1204300 -19.696159 -19.696159 2.4790232e-06 2.4276949e-05 5.7637055e-06 -2.2603585e-05 -19.696159 0 1204346 -19.696159 -19.696159 3.4311789e-07 8.9178255e-07 2.7867982e-07 -1.4110868e-07 -19.696159 0 Loop time of 21.2485 on 1 procs for 1420 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 = -19.6961160949 -19.6961588136 -19.6961588136 Force two-norm initial, final = 0.0339207 8.56921e-09 Force max component initial, final = 0.0310394 3.74265e-09 Final line search alpha, max atom move = 0.5 1.87132e-09 Iterations, force evaluations = 1420 2835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.786 | 20.786 | 20.786 | 0.0 | 97.82 Neigh | 0.02655 | 0.02655 | 0.02655 | 0.0 | 0.12 Comm | 0.11522 | 0.11522 | 0.11522 | 0.0 | 0.54 Output | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.00 Modify | 0.0014994 | 0.0014994 | 0.0014994 | 0.0 | 0.01 Other | | 0.3191 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134793 ave 134793 max 134793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134793 Ave neighs/atom = 1162.01 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 : 1204346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204346 -19.695723 -19.695723 0.55509355 -0.31260678 0.48221107 1.4956764 -19.695723 0 1204400 -19.695732 -19.695732 -0.0088877941 -0.022743237 -0.070777198 0.066857053 -19.695732 0 1204500 -19.695732 -19.695732 0.012026035 -0.19028897 0.1164146 0.10995248 -19.695732 0 1204600 -19.695732 -19.695732 0.0012710864 0.003183054 -3.4822392e-05 0.00066502755 -19.695732 0 1204700 -19.695732 -19.695732 -0.00013219025 -3.2391805e-05 -4.3520915e-05 -0.00032065803 -19.695732 0 1204800 -19.695732 -19.695732 -0.00030134643 -0.00015921489 -0.00037453324 -0.00037029116 -19.695732 0 1204900 -19.695732 -19.695732 6.6920882e-05 5.9343961e-05 8.0671582e-05 6.0747104e-05 -19.695732 0 1205000 -19.695732 -19.695732 -5.3480208e-06 -8.3766026e-06 -5.6219637e-06 -2.0454961e-06 -19.695732 0 1205052 -19.695732 -19.695732 -7.4267058e-10 -7.8056495e-09 9.5062854e-09 -3.9286476e-09 -19.695732 0 Loop time of 10.5803 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6957233157 -19.6957320886 -19.6957320886 Force two-norm initial, final = 0.00732196 4.2753e-09 Force max component initial, final = 0.00627695 9.18828e-10 Final line search alpha, max atom move = 0.5 4.59414e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.356 | 10.356 | 10.356 | 0.0 | 97.88 Neigh | 0.0075421 | 0.0075421 | 0.0075421 | 0.0 | 0.07 Comm | 0.056995 | 0.056995 | 0.056995 | 0.0 | 0.54 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.01 Other | | 0.1585 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134812 ave 134812 max 134812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134812 Ave neighs/atom = 1162.17 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 : 1205052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205052 -19.697012 -19.697012 -1.5586389 0.98634415 -1.3380733 -4.3241876 -19.697012 0 1205100 -19.697031 -19.697031 0.12160504 0.36459073 -0.093090004 0.093314404 -19.697031 0 1205200 -19.697031 -19.697031 -0.085379381 0.0084108568 -0.28956976 0.025020757 -19.697031 0 1205300 -19.697032 -19.697032 0.01873726 0.013296708 0.0036766709 0.039238401 -19.697032 0 1205400 -19.697032 -19.697032 0.0043007402 -0.016105275 -0.0053799222 0.034387418 -19.697032 0 1205500 -19.697032 -19.697032 -0.0034878757 -0.0073803175 0.0034137992 -0.0064971087 -19.697032 0 1205600 -19.697032 -19.697032 -0.0003873856 -0.0023867577 0.0023626675 -0.0011380666 -19.697032 0 1205700 -19.697032 -19.697032 0.0004850182 -0.0021965825 0.0030370724 0.00061456468 -19.697032 0 1205800 -19.697032 -19.697032 0.00082555118 0.00058336457 0.00060243031 0.0012908587 -19.697032 0 1205858 -19.697032 -19.697032 0.00047759867 0.00013425259 0.00061274591 0.00068579751 -19.697032 0 Loop time of 12.0383 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6970118246 -19.6970316266 -19.6970316266 Force two-norm initial, final = 0.0199069 3.97709e-06 Force max component initial, final = 0.0181478 2.87817e-06 Final line search alpha, max atom move = 1 2.87817e-06 Iterations, force evaluations = 806 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.78 | 11.78 | 11.78 | 0.0 | 97.85 Neigh | 0.011514 | 0.011514 | 0.011514 | 0.0 | 0.10 Comm | 0.064886 | 0.064886 | 0.064886 | 0.0 | 0.54 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.00 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.01 Other | | 0.181 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134739 ave 134739 max 134739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134739 Ave neighs/atom = 1161.54 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 : 1205858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205858 -19.699947 -19.699947 -3.5226621 2.3060127 -3.082661 -9.7913381 -19.699947 0 1205900 -19.700017 -19.700017 -0.020818711 -0.067709256 -0.19391317 0.1991663 -19.700017 0 1206000 -19.70002 -19.70002 -0.05390938 -0.0091206547 -0.11798477 -0.034622715 -19.70002 0 1206100 -19.70002 -19.70002 -0.034761525 -0.10708879 0.12740828 -0.12460407 -19.70002 0 1206200 -19.70002 -19.70002 0.003395988 0.0023852077 0.0034025042 0.0044002521 -19.70002 0 1206300 -19.70002 -19.70002 -2.3172054e-06 1.7484629e-05 -1.1305031e-05 -1.3131214e-05 -19.70002 0 1206400 -19.70002 -19.70002 -4.405616e-05 -6.254272e-05 3.2558183e-06 -7.2881578e-05 -19.70002 0 1206500 -19.70002 -19.70002 1.0847396e-09 2.452874e-08 -5.0523221e-08 2.92487e-08 -19.70002 0 1206600 -19.70002 -19.70002 -5.8193228e-09 -1.2698418e-08 -1.2420443e-08 7.6608932e-09 -19.70002 0 1206618 -19.70002 -19.70002 -1.7483485e-09 5.2731772e-10 -7.0069097e-10 -5.0716722e-09 -19.70002 0 Loop time of 11.3963 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6999472264 -19.7000202704 -19.7000202704 Force two-norm initial, final = 0.0449014 3.67124e-11 Force max component initial, final = 0.0410903 2.12841e-11 Final line search alpha, max atom move = 1 2.12841e-11 Iterations, force evaluations = 760 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.133 | 11.133 | 11.133 | 0.0 | 97.69 Neigh | 0.02837 | 0.02837 | 0.02837 | 0.0 | 0.25 Comm | 0.062835 | 0.062835 | 0.062835 | 0.0 | 0.55 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.01 Other | | 0.1713 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134733 ave 134733 max 134733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134733 Ave neighs/atom = 1161.49 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206618 -19.704433 -19.704433 -5.3718327 3.5038455 -4.8416363 -14.777707 -19.704433 0 1206700 -19.704584 -19.704584 -0.6569488 -0.58671569 -0.54628342 -0.8378473 -19.704584 0 1206800 -19.704592 -19.704592 0.0083699735 0.03086996 0.042689829 -0.048449869 -19.704592 0 1206900 -19.704592 -19.704592 -0.079917826 -0.13538872 -0.018492001 -0.085872753 -19.704592 0 1207000 -19.704592 -19.704592 -0.023692067 -0.033177272 -0.023916037 -0.013982892 -19.704592 0 1207100 -19.704592 -19.704592 0.028561038 0.028393834 0.021143912 0.036145368 -19.704592 0 1207200 -19.704592 -19.704592 -0.028101375 -0.02259111 -0.023879572 -0.037833442 -19.704592 0 1207300 -19.704592 -19.704592 0.0085534146 0.0090896298 0.008510876 0.008059738 -19.704592 0 1207400 -19.704592 -19.704592 0.0046961314 0.0064106935 0.0060156991 0.0016620015 -19.704592 0 1207500 -19.704592 -19.704592 -0.00049425445 -0.0026282461 -0.0020794402 0.003224923 -19.704592 0 1207600 -19.704592 -19.704592 -0.0010519432 -0.00023256514 -0.0004632124 -0.0024600521 -19.704592 0 1207700 -19.704592 -19.704592 -0.00076655377 0.0011702194 -0.0012899627 -0.0021799179 -19.704592 0 1207800 -19.704592 -19.704592 -9.6832837e-06 -2.4461827e-05 -1.1021823e-05 6.4337988e-06 -19.704592 0 1207873 -19.704592 -19.704592 1.6235364e-05 -3.9727913e-06 3.5795136e-05 1.6883746e-05 -19.704592 0 Loop time of 18.7854 on 1 procs for 1255 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7044325713 -19.7045919596 -19.7045919596 Force two-norm initial, final = 0.0679553 1.72561e-07 Force max component initial, final = 0.0620094 1.50181e-07 Final line search alpha, max atom move = 1 1.50181e-07 Iterations, force evaluations = 1255 2507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.352 | 18.352 | 18.352 | 0.0 | 97.69 Neigh | 0.045315 | 0.045315 | 0.045315 | 0.0 | 0.24 Comm | 0.10385 | 0.10385 | 0.10385 | 0.0 | 0.55 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.001344 | 0.001344 | 0.001344 | 0.0 | 0.01 Other | | 0.2827 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134860 ave 134860 max 134860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134860 Ave neighs/atom = 1162.59 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 : 1207873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207873 -19.710264 -19.710264 -6.8674779 4.8353047 -6.5537957 -18.883943 -19.710264 0 1207900 -19.710497 -19.710497 -1.2970639 -0.38765262 -2.4737673 -1.0297717 -19.710497 0 1208000 -19.710523 -19.710523 0.09874769 0.095061974 0.060560135 0.14062096 -19.710523 0 1208100 -19.710524 -19.710524 -0.036322328 -0.045819539 -0.021372233 -0.04177521 -19.710524 0 1208200 -19.710524 -19.710524 0.018405185 0.010754088 0.048407671 -0.0039462034 -19.710524 0 1208300 -19.710524 -19.710524 -0.00035935643 -0.0010152699 9.4203587e-05 -0.00015700297 -19.710524 0 1208400 -19.710524 -19.710524 0.0019960063 -0.0075115426 0.0094247577 0.004074804 -19.710524 0 1208500 -19.710524 -19.710524 0.00042787168 0.00055880063 0.00032224122 0.0004025732 -19.710524 0 1208579 -19.710524 -19.710524 2.2728547e-07 1.5101687e-06 -1.3790395e-06 5.5072721e-07 -19.710524 0 Loop time of 10.6167 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7102641547 -19.7105238506 -19.7105238506 Force two-norm initial, final = 0.0876152 1.28397e-07 Force max component initial, final = 0.0792265 2.86576e-08 Final line search alpha, max atom move = 0.5 1.43288e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.345 | 10.345 | 10.345 | 0.0 | 97.44 Neigh | 0.053372 | 0.053372 | 0.053372 | 0.0 | 0.50 Comm | 0.0595 | 0.0595 | 0.0595 | 0.0 | 0.56 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.01 Other | | 0.158 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134866 ave 134866 max 134866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134866 Ave neighs/atom = 1162.64 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 : 1208579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208579 -19.717052 -19.717052 -7.8388538 6.2201186 -8.1936989 -21.542981 -19.717052 0 1208600 -19.717352 -19.717352 -0.3820243 -3.1415662 -2.2094382 4.2049314 -19.717352 0 1208700 -19.717392 -19.717392 0.19915018 0.25107613 0.076772542 0.26960187 -19.717392 0 1208800 -19.717393 -19.717393 -0.0094413369 0.0070219137 -0.058006687 0.022660762 -19.717393 0 1208900 -19.717393 -19.717393 -0.021541854 -0.01313439 -0.038869539 -0.012621633 -19.717393 0 1209000 -19.717393 -19.717393 0.022453587 0.030797109 0.030012204 0.006551448 -19.717393 0 1209100 -19.717393 -19.717393 0.01250529 0.016517274 0.010690918 0.010307678 -19.717393 0 1209200 -19.717393 -19.717393 0.0025266359 0.003547547 0.0090640483 -0.0050316875 -19.717393 0 1209300 -19.717393 -19.717393 -0.0037137276 -0.0028648839 -0.0052893595 -0.0029869394 -19.717393 0 1209400 -19.717393 -19.717393 -0.00022475003 0.0015999443 0.0006948126 -0.002969007 -19.717393 0 1209500 -19.717393 -19.717393 -0.00051940728 0.00097280794 -0.00092182975 -0.0016092 -19.717393 0 1209600 -19.717393 -19.717393 -0.0012625085 -0.0017121539 -0.0020856324 1.0260838e-05 -19.717393 0 1209700 -19.717393 -19.717393 -0.00044268008 -0.002092305 0.00098021651 -0.00021595176 -19.717393 0 1209800 -19.717393 -19.717393 -0.00015730639 -0.00032446358 0.00021651742 -0.00036397301 -19.717393 0 1209900 -19.717393 -19.717393 -4.0025848e-05 -1.2047626e-05 2.1923459e-05 -0.00012995338 -19.717393 0 1209985 -19.717393 -19.717393 -2.4805863e-05 -4.4253311e-05 -4.2410717e-05 1.224644e-05 -19.717393 0 Loop time of 21.0627 on 1 procs for 1406 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 = -19.7170515345 -19.7173928942 -19.7173928942 Force two-norm initial, final = 0.101639 3.57805e-07 Force max component initial, final = 0.0903633 1.85556e-07 Final line search alpha, max atom move = 0.5 9.2778e-08 Iterations, force evaluations = 1406 2809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.582 | 20.582 | 20.582 | 0.0 | 97.72 Neigh | 0.048786 | 0.048786 | 0.048786 | 0.0 | 0.23 Comm | 0.11569 | 0.11569 | 0.11569 | 0.0 | 0.55 Output | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.00 Modify | 0.0015011 | 0.0015011 | 0.0015011 | 0.0 | 0.01 Other | | 0.3145 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134900 ave 134900 max 134900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134900 Ave neighs/atom = 1162.93 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 : 1209985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209985 -19.724102 -19.724102 -7.9605026 7.6380378 -9.621358 -21.898188 -19.724102 0 1210000 -19.724398 -19.724398 -0.55113848 -0.7030154 -0.56904916 -0.38135087 -19.724398 0 1210100 -19.724459 -19.724459 0.092040777 0.074467436 0.19207814 0.0095767535 -19.724459 0 1210200 -19.724462 -19.724462 -0.045314316 0.016161576 -0.069264734 -0.08283979 -19.724462 0 1210300 -19.724462 -19.724462 -0.0025797295 -0.008154297 -0.0016719844 0.0020870929 -19.724462 0 1210400 -19.724462 -19.724462 0.0091670276 0.0084185265 0.028444419 -0.0093618631 -19.724462 0 1210500 -19.724462 -19.724462 -0.00010620761 0.00075698986 0.00033868075 -0.0014142934 -19.724462 0 1210600 -19.724462 -19.724462 -3.2452696e-05 -3.1624059e-05 -1.1655167e-05 -5.4078861e-05 -19.724462 0 1210694 -19.724462 -19.724462 8.6518499e-08 3.4359123e-06 2.9662539e-06 -6.1426107e-06 -19.724462 0 Loop time of 10.6992 on 1 procs for 709 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 = -19.7241016317 -19.7244617139 -19.7244617139 Force two-norm initial, final = 0.106794 5.42557e-08 Force max component initial, final = 0.0918313 2.57609e-08 Final line search alpha, max atom move = 0.5 1.28804e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.409 | 10.409 | 10.409 | 0.0 | 97.29 Neigh | 0.06833 | 0.06833 | 0.06833 | 0.0 | 0.64 Comm | 0.060683 | 0.060683 | 0.060683 | 0.0 | 0.57 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.00074983 | 0.00074983 | 0.00074983 | 0.0 | 0.01 Other | | 0.1603 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134948 ave 134948 max 134948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134948 Ave neighs/atom = 1163.34 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 : 1210694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210694 -19.730291 -19.730291 -6.8017417 9.1461827 -10.704605 -18.846803 -19.730291 0 1210700 -19.730473 -19.730473 6.7562395 7.0648541 0.80272186 12.401143 -19.730473 0 1210800 -19.730568 -19.730568 -0.2995686 -1.4275128 1.1319321 -0.60312508 -19.730568 0 1210900 -19.730571 -19.730571 0.0047071153 0.042014294 0.0049952283 -0.032888177 -19.730571 0 1211000 -19.730571 -19.730571 0.00010977654 0.022727004 -0.012429816 -0.0099678589 -19.730571 0 1211100 -19.730571 -19.730571 -0.0059048662 -0.0067864224 0.0046426477 -0.015570824 -19.730571 0 1211200 -19.730571 -19.730571 -0.0025580255 -0.0010853494 -0.0010008611 -0.005587866 -19.730571 0 1211300 -19.730571 -19.730571 -0.0040310744 0.0021439584 -0.0017052233 -0.012531958 -19.730571 0 1211400 -19.730571 -19.730571 0.0033007105 0.0036210307 0.003767308 0.0025137929 -19.730571 0 1211500 -19.730571 -19.730571 -0.0072018137 -0.0088353867 -0.005077878 -0.0076921763 -19.730571 0 1211600 -19.730571 -19.730571 -5.8551789e-05 -0.00038281922 0.00031334574 -0.00010618189 -19.730571 0 1211669 -19.730571 -19.730571 -3.2528862e-05 2.3935208e-06 -7.1723661e-05 -2.8256444e-05 -19.730571 0 Loop time of 14.6149 on 1 procs for 975 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7302911007 -19.7305706329 -19.7305706329 Force two-norm initial, final = 0.0998671 3.46973e-07 Force max component initial, final = 0.0790164 3.00695e-07 Final line search alpha, max atom move = 1 3.00695e-07 Iterations, force evaluations = 975 1947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.245 | 14.245 | 14.245 | 0.0 | 97.47 Neigh | 0.068446 | 0.068446 | 0.068446 | 0.0 | 0.47 Comm | 0.082118 | 0.082118 | 0.082118 | 0.0 | 0.56 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.01 Other | | 0.2182 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134973 ave 134973 max 134973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134973 Ave neighs/atom = 1163.56 Neighbor list builds = 36 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211669 -19.734046 -19.734046 -4.0422231 10.437815 -11.232177 -11.332308 -19.734046 0 1211700 -19.734165 -19.734165 -1.2838908 -2.3279944 0.81347064 -2.3371487 -19.734165 0 1211800 -19.734175 -19.734175 0.02675318 0.017295425 0.044211455 0.01875266 -19.734175 0 1211900 -19.734176 -19.734176 -0.05694141 -0.032226721 -0.081699417 -0.056898091 -19.734176 0 1212000 -19.734176 -19.734176 -0.0031288726 -0.0076046159 -0.0010971295 -0.00068487258 -19.734176 0 1212100 -19.734176 -19.734176 -0.0009913846 -0.00020227758 -0.0015253367 -0.0012465395 -19.734176 0 1212145 -19.734176 -19.734176 0.0027942003 0.0038579346 0.0010843971 0.0034402693 -19.734176 0 Loop time of 7.14572 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7340457084 -19.7341762606 -19.7341762606 Force two-norm initial, final = 0.0806024 2.31624e-05 Force max component initial, final = 0.047502 1.61656e-05 Final line search alpha, max atom move = 1 1.61656e-05 Iterations, force evaluations = 476 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9712 | 6.9712 | 6.9712 | 0.0 | 97.56 Neigh | 0.026996 | 0.026996 | 0.026996 | 0.0 | 0.38 Comm | 0.039728 | 0.039728 | 0.039728 | 0.0 | 0.56 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.01 Other | | 0.1071 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135038 ave 135038 max 135038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135038 Ave neighs/atom = 1164.12 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 : 1212145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212145 -19.733631 -19.733631 0.65392322 11.367673 -10.87378 1.4678772 -19.733631 0 1212200 -19.733693 -19.733693 -0.11780539 -0.91763427 0.18402962 0.38018847 -19.733693 0 1212300 -19.733696 -19.733696 0.081848993 0.029384768 0.042792661 0.17336955 -19.733696 0 1212400 -19.733697 -19.733697 -0.071778062 -0.12362394 -0.12636253 0.03465229 -19.733697 0 1212500 -19.733697 -19.733697 -0.28909747 -0.2038624 -0.27592233 -0.38750769 -19.733697 0 1212600 -19.733698 -19.733698 0.0030734725 -0.0131621 0.023608707 -0.00122619 -19.733698 0 1212700 -19.733698 -19.733698 -0.020955579 -0.034735106 -0.032366315 0.0042346846 -19.733698 0 1212800 -19.733698 -19.733698 -0.0094430374 -0.0094350792 -0.0015709559 -0.017323077 -19.733698 0 1212900 -19.733698 -19.733698 0.0027111921 0.002989671 0.0059396044 -0.0007956991 -19.733698 0 1212976 -19.733698 -19.733698 -0.00043261933 -0.0012381652 -0.0017797125 0.0017200197 -19.733698 0 Loop time of 12.4733 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7336305983 -19.7336976589 -19.7336976589 Force two-norm initial, final = 0.0666319 1.34533e-05 Force max component initial, final = 0.0476447 7.46102e-06 Final line search alpha, max atom move = 1 7.46102e-06 Iterations, force evaluations = 831 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.195 | 12.195 | 12.195 | 0.0 | 97.77 Neigh | 0.022934 | 0.022934 | 0.022934 | 0.0 | 0.18 Comm | 0.067842 | 0.067842 | 0.067842 | 0.0 | 0.54 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.01 Other | | 0.1867 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134975 ave 134975 max 134975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134975 Ave neighs/atom = 1163.58 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 : 1212976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212976 -19.727883 -19.727883 6.8199186 11.468009 -9.4891464 18.480893 -19.727883 0 1213000 -19.728154 -19.728154 -2.2227308 -6.4051589 1.1959262 -1.4589599 -19.728154 0 1213100 -19.728173 -19.728173 -0.11945204 -0.075133978 -0.40054811 0.11732598 -19.728173 0 1213200 -19.728177 -19.728177 -0.087959503 -0.27212912 0.11574538 -0.10749477 -19.728177 0 1213300 -19.72818 -19.72818 -0.14733856 -0.049290853 0.054261355 -0.44698617 -19.72818 0 1213400 -19.72819 -19.72819 0.026810425 0.013062135 0.16951086 -0.10214172 -19.72819 0 1213500 -19.72819 -19.72819 0.0026290597 0.012809933 0.0042683337 -0.009191088 -19.72819 0 1213600 -19.72819 -19.72819 0.00039587445 0.00061857239 0.0017284452 -0.0011593942 -19.72819 0 1213700 -19.72819 -19.72819 -0.0019736696 -0.0020664129 -0.0016588917 -0.0021957041 -19.72819 0 1213721 -19.72819 -19.72819 -0.00069553421 -0.00073288392 -0.0013482832 -5.4355402e-06 -19.72819 0 Loop time of 11.2025 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7278834145 -19.7281900137 -19.7281900137 Force two-norm initial, final = 0.101001 6.51348e-06 Force max component initial, final = 0.0774592 5.65324e-06 Final line search alpha, max atom move = 1 5.65324e-06 Iterations, force evaluations = 745 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.92 | 10.92 | 10.92 | 0.0 | 97.48 Neigh | 0.052898 | 0.052898 | 0.052898 | 0.0 | 0.47 Comm | 0.062318 | 0.062318 | 0.062318 | 0.0 | 0.56 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.01 Other | | 0.1664 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134954 ave 134954 max 134954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134954 Ave neighs/atom = 1163.4 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213721 -19.717008 -19.717008 13.097864 10.39082 -7.4102867 36.313058 -19.717008 0 1213800 -19.717892 -19.717892 -0.060547886 0.43187451 -0.40606963 -0.20744854 -19.717892 0 1213900 -19.717899 -19.717899 -0.018304507 0.022092479 0.041025275 -0.11803127 -19.717899 0 1214000 -19.717899 -19.717899 -0.00038561543 0.029709273 -0.013168482 -0.017697637 -19.717899 0 1214100 -19.717899 -19.717899 -0.053768176 -0.090909534 0.016075701 -0.086470696 -19.717899 0 1214200 -19.717899 -19.717899 0.01419881 0.013000353 -0.0012614375 0.030857516 -19.717899 0 1214300 -19.7179 -19.7179 0.0019492184 0.0067843207 0.00033834453 -0.00127501 -19.7179 0 1214400 -19.7179 -19.7179 -0.00041722066 -0.00058312307 -0.00019537976 -0.00047315916 -19.7179 0 1214428 -19.7179 -19.7179 6.4748013e-05 6.3450435e-05 6.5220994e-05 6.557261e-05 -19.7179 0 Loop time of 10.6645 on 1 procs for 707 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 = -19.717007656 -19.7178995151 -19.7178995151 Force two-norm initial, final = 0.164276 6.29681e-07 Force max component initial, final = 0.152227 2.74859e-07 Final line search alpha, max atom move = 0.5 1.3743e-07 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.356 | 10.356 | 10.356 | 0.0 | 97.11 Neigh | 0.08733 | 0.08733 | 0.08733 | 0.0 | 0.82 Comm | 0.060852 | 0.060852 | 0.060852 | 0.0 | 0.57 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.01 Other | | 0.1588 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134854 ave 134854 max 134854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134854 Ave neighs/atom = 1162.53 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1214428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214428 -19.702584 -19.702584 18.004251 8.182629 -5.1306777 50.960801 -19.702584 0 1214500 -19.704118 -19.704118 -3.9174257 -9.6913299 3.2596589 -5.3206061 -19.704118 0 1214600 -19.704159 -19.704159 0.14617584 0.48084944 0.40516319 -0.44748509 -19.704159 0 1214700 -19.70416 -19.70416 0.033893308 -0.1244701 0.21767753 0.0084724905 -19.70416 0 1214800 -19.704162 -19.704162 0.0026135775 -0.20929051 -0.021971836 0.23910307 -19.704162 0 1214900 -19.704163 -19.704163 0.008847188 -0.21044151 -0.016299543 0.25328261 -19.704163 0 1215000 -19.704163 -19.704163 -0.012198646 -0.017104552 -0.015835865 -0.003655521 -19.704163 0 1215100 -19.704163 -19.704163 -0.013535855 -0.012394239 -0.017421067 -0.010792259 -19.704163 0 1215200 -19.704163 -19.704163 3.905819e-05 0.0011670677 0.0016714593 -0.0027213524 -19.704163 0 1215300 -19.704163 -19.704163 -0.0018741035 -0.0018478689 -0.0017825396 -0.0019919019 -19.704163 0 1215400 -19.704163 -19.704163 2.9048113e-05 -3.2266897e-06 -1.4272944e-05 0.00010464397 -19.704163 0 1215490 -19.704163 -19.704163 5.5234535e-09 3.5965588e-08 1.071764e-06 -1.0911593e-06 -19.704163 0 Loop time of 16.0105 on 1 procs for 1062 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 = -19.7025837907 -19.7041634431 -19.7041634431 Force two-norm initial, final = 0.221469 3.00115e-08 Force max component initial, final = 0.213705 6.11385e-09 Final line search alpha, max atom move = 0.5 3.05692e-09 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.551 | 15.551 | 15.551 | 0.0 | 97.13 Neigh | 0.12703 | 0.12703 | 0.12703 | 0.0 | 0.79 Comm | 0.092363 | 0.092363 | 0.092363 | 0.0 | 0.58 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.01 Other | | 0.239 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134774 ave 134774 max 134774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134774 Ave neighs/atom = 1161.84 Neighbor list builds = 67 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1215490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215490 -19.686677 -19.686677 20.676799 5.4416502 -3.1896419 59.778389 -19.686677 0 1215500 -19.688161 -19.688161 10.527236 0.15176611 1.81116 29.618781 -19.688161 0 1215600 -19.688705 -19.688705 0.12077409 0.24182135 -0.018534517 0.13903544 -19.688705 0 1215700 -19.688725 -19.688725 0.38828536 0.68475095 0.20748294 0.27262218 -19.688725 0 1215800 -19.688728 -19.688728 0.067733191 0.12417365 -0.11193489 0.19096082 -19.688728 0 1215900 -19.688729 -19.688729 -0.086345044 -0.093892203 -0.07915976 -0.085983171 -19.688729 0 1216000 -19.68873 -19.68873 -0.057648888 -0.078319778 -0.080519768 -0.014107118 -19.68873 0 1216100 -19.68873 -19.68873 -0.062974994 -0.08226817 -0.048643377 -0.058013434 -19.68873 0 1216200 -19.68873 -19.68873 -0.030606121 -0.020616289 -0.033849081 -0.037352993 -19.68873 0 1216300 -19.68873 -19.68873 -0.011312607 -0.04461733 0.022667352 -0.011987841 -19.68873 0 1216400 -19.68873 -19.68873 -0.0095572917 -0.023535683 0.0015153599 -0.0066515522 -19.68873 0 1216500 -19.68873 -19.68873 0.0003858627 -0.0055241582 0.0039730189 0.0027087274 -19.68873 0 1216600 -19.68873 -19.68873 0.0020238164 0.00096320334 0.0014067528 0.0037014931 -19.68873 0 1216700 -19.68873 -19.68873 0.0012345029 0.00192025 -0.00032115706 0.0021044158 -19.68873 0 1216800 -19.68873 -19.68873 -8.9262018e-06 0.00026999095 -9.8739871e-05 -0.00019802968 -19.68873 0 1216900 -19.68873 -19.68873 2.5151465e-07 2.2732753e-05 -2.198941e-05 1.1200806e-08 -19.68873 0 1217000 -19.68873 -19.68873 -0.0001399392 -0.00022921794 -0.00014806252 -4.2537155e-05 -19.68873 0 1217100 -19.68873 -19.68873 -2.6483193e-05 -2.8606346e-05 -2.017436e-05 -3.0668872e-05 -19.68873 0 1217200 -19.68873 -19.68873 -7.7519119e-06 -4.4432221e-06 -5.8978679e-06 -1.2914646e-05 -19.68873 0 1217272 -19.68873 -19.68873 2.0630472e-07 2.1306126e-07 2.4393027e-07 1.6192263e-07 -19.68873 0 Loop time of 26.7028 on 1 procs for 1782 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 = -19.6866766178 -19.6887303121 -19.6887303121 Force two-norm initial, final = 0.256707 2.33277e-09 Force max component initial, final = 0.250801 1.02399e-09 Final line search alpha, max atom move = 0.5 5.11996e-10 Iterations, force evaluations = 1782 3559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.998 | 25.998 | 25.998 | 0.0 | 97.36 Neigh | 0.15341 | 0.15341 | 0.15341 | 0.0 | 0.57 Comm | 0.15121 | 0.15121 | 0.15121 | 0.0 | 0.57 Output | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.00 Modify | 0.0018737 | 0.0018737 | 0.0018737 | 0.0 | 0.01 Other | | 0.3979 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134721 ave 134721 max 134721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134721 Ave neighs/atom = 1161.39 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 : 1217272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217272 -19.670927 -19.670927 21.285099 2.8123637 -1.7193707 62.762304 -19.670927 0 1217300 -19.67288 -19.67288 -10.404058 -17.149084 -8.1576169 -5.9054728 -19.67288 0 1217400 -19.673112 -19.673112 -0.48739899 -0.33646957 -0.55479101 -0.5709364 -19.673112 0 1217500 -19.673114 -19.673114 0.24589379 0.28226199 0.16626628 0.28915309 -19.673114 0 1217600 -19.673114 -19.673114 0.13892599 0.19180858 0.090655694 0.13431369 -19.673114 0 1217700 -19.673114 -19.673114 -0.032388082 -0.088654343 0.022677749 -0.031187651 -19.673114 0 1217800 -19.673114 -19.673114 -0.014417301 -0.0039398826 -0.024372123 -0.014939897 -19.673114 0 1217900 -19.673114 -19.673114 -0.00080263238 -0.0060886645 0.00188232 0.0017984474 -19.673114 0 1218000 -19.673114 -19.673114 0.00050284985 0.00028419698 0.0005015113 0.00072284126 -19.673114 0 1218100 -19.673114 -19.673114 -7.1254323e-05 -5.0070259e-05 2.9231229e-05 -0.00019292394 -19.673114 0 1218200 -19.673114 -19.673114 6.2947257e-07 3.6283706e-07 -1.0974426e-06 2.6230232e-06 -19.673114 0 1218300 -19.673114 -19.673114 1.7904401e-08 2.3605856e-07 4.5361357e-08 -2.2770671e-07 -19.673114 0 1218342 -19.673114 -19.673114 -2.3927452e-10 -1.5932391e-09 1.1853566e-09 -3.0994102e-10 -19.673114 0 Loop time of 16.0801 on 1 procs for 1070 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 = -19.6709272052 -19.6731142458 -19.6731142458 Force two-norm initial, final = 0.26843 4.72729e-11 Force max component initial, final = 0.263469 1.21756e-11 Final line search alpha, max atom move = 0.5 6.08778e-12 Iterations, force evaluations = 1070 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.645 | 15.645 | 15.645 | 0.0 | 97.30 Neigh | 0.10142 | 0.10142 | 0.10142 | 0.0 | 0.63 Comm | 0.091598 | 0.091598 | 0.091598 | 0.0 | 0.57 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.00 Modify | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.01 Other | | 0.2404 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134638 ave 134638 max 134638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134638 Ave neighs/atom = 1160.67 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218342 -19.656292 -19.656292 20.3603 0.66504179 -0.78288924 61.198747 -19.656292 0 1218400 -19.658252 -19.658252 0.024524352 0.50861939 -0.40569335 -0.029352983 -19.658252 0 1218500 -19.658331 -19.658331 -0.084074787 -0.12109705 -0.23520922 0.10408191 -19.658331 0 1218600 -19.658332 -19.658332 -0.096639647 -0.043386742 -0.059802173 -0.18673003 -19.658332 0 1218700 -19.658333 -19.658333 0.030216848 0.016082801 0.024160229 0.050407513 -19.658333 0 1218800 -19.658333 -19.658333 0.072387824 0.061994469 0.14975672 0.0054122838 -19.658333 0 1218900 -19.658333 -19.658333 0.021112527 -0.026780169 0.053601055 0.036516695 -19.658333 0 1219000 -19.658333 -19.658333 0.010272282 0.0072814797 0.016864936 0.0066704306 -19.658333 0 1219100 -19.658333 -19.658333 0.00027650286 0.015176324 -0.012581929 -0.0017648865 -19.658333 0 1219200 -19.658333 -19.658333 3.1707348e-05 0.0017759281 -0.0021143306 0.00043352451 -19.658333 0 1219300 -19.658333 -19.658333 1.9237383e-05 6.9953243e-05 -9.6559024e-05 8.431793e-05 -19.658333 0 1219397 -19.658333 -19.658333 1.9165965e-07 3.8441487e-08 8.4176985e-09 5.2811977e-07 -19.658333 0 Loop time of 15.8698 on 1 procs for 1055 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 = -19.6562918869 -19.6583332401 -19.6583332401 Force two-norm initial, final = 0.261445 6.66563e-09 Force max component initial, final = 0.257061 2.21822e-09 Final line search alpha, max atom move = 0.5 1.10911e-09 Iterations, force evaluations = 1055 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.395 | 15.395 | 15.395 | 0.0 | 97.01 Neigh | 0.14513 | 0.14513 | 0.14513 | 0.0 | 0.91 Comm | 0.092616 | 0.092616 | 0.092616 | 0.0 | 0.58 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.01 Other | | 0.2357 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134525 ave 134525 max 134525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134525 Ave neighs/atom = 1159.7 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 : 1219397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219397 -19.643208 -19.643208 18.554312 -0.82631194 -0.22880207 56.718051 -19.643208 0 1219400 -19.643332 -19.643332 10.561875 6.02896 5.6346222 20.022042 -19.643332 0 1219500 -19.64493 -19.64493 -2.0441601 -2.7234393 -0.032837114 -3.376204 -19.64493 0 1219600 -19.644946 -19.644946 -0.04923201 0.1133578 -0.3787914 0.11773756 -19.644946 0 1219700 -19.644948 -19.644948 -0.14779077 -0.19539054 -0.21084547 -0.037136298 -19.644948 0 1219800 -19.644949 -19.644949 -0.030710966 -0.016548847 -0.03477929 -0.040804761 -19.644949 0 1219900 -19.644949 -19.644949 -0.014281571 -0.023493614 -0.016906271 -0.0024448278 -19.644949 0 1220000 -19.644949 -19.644949 -0.0051998487 -0.0072774472 -0.011848603 0.0035265041 -19.644949 0 1220100 -19.64495 -19.64495 -0.0065273577 0.035681475 -0.0034432702 -0.051820278 -19.64495 0 1220200 -19.64495 -19.64495 -0.00010494383 -5.789383e-05 0.00071845865 -0.00097539631 -19.64495 0 1220300 -19.64495 -19.64495 -0.00025032682 -4.9958481e-05 -0.00025464999 -0.000446372 -19.64495 0 1220400 -19.64495 -19.64495 -0.00010886477 -0.00017638326 -8.7451594e-05 -6.2759462e-05 -19.64495 0 1220430 -19.64495 -19.64495 1.1419667e-05 6.485916e-05 4.3940426e-05 -7.4540586e-05 -19.64495 0 Loop time of 15.5085 on 1 procs for 1033 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6432075111 -19.6449495365 -19.6449495365 Force two-norm initial, final = 0.242324 6.23816e-07 Force max component initial, final = 0.238384 3.13282e-07 Final line search alpha, max atom move = 1 3.13282e-07 Iterations, force evaluations = 1033 2065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.068 | 15.068 | 15.068 | 0.0 | 97.16 Neigh | 0.11736 | 0.11736 | 0.11736 | 0.0 | 0.76 Comm | 0.089915 | 0.089915 | 0.089915 | 0.0 | 0.58 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.01 Other | | 0.2317 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134390 ave 134390 max 134390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134390 Ave neighs/atom = 1158.53 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 : 1220430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220430 -19.631821 -19.631821 16.29496 -1.7812287 0.032064801 50.634044 -19.631821 0 1220500 -19.633189 -19.633189 -1.6046797 -1.4973757 1.7454638 -5.0621271 -19.633189 0 1220600 -19.633212 -19.633212 0.013030213 0.14164117 -0.093356021 -0.0091945062 -19.633212 0 1220700 -19.633212 -19.633212 0.014415712 0.031949829 0.026656857 -0.015359551 -19.633212 0 1220800 -19.633212 -19.633212 0.00041252116 0.00045934114 0.00034362395 0.00043459838 -19.633212 0 1220900 -19.633212 -19.633212 -0.00019567737 -7.2318613e-05 -0.00025301791 -0.00026169557 -19.633212 0 1220967 -19.633212 -19.633212 -1.0990696e-06 4.2504181e-06 -2.3603824e-06 -5.1872444e-06 -19.633212 0 Loop time of 8.09593 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.631821485 -19.6332123144 -19.6332123144 Force two-norm initial, final = 0.216469 3.47268e-08 Force max component initial, final = 0.212935 2.1814e-08 Final line search alpha, max atom move = 1 2.1814e-08 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8325 | 7.8325 | 7.8325 | 0.0 | 96.75 Neigh | 0.093733 | 0.093733 | 0.093733 | 0.0 | 1.16 Comm | 0.048313 | 0.048313 | 0.048313 | 0.0 | 0.60 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.00 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.01 Other | | 0.1207 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134342 ave 134342 max 134342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134342 Ave neighs/atom = 1158.12 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220967 -19.63515 -19.63515 -2.4377999 -0.49554877 0.8363646 -7.6542154 -19.63515 0 1221000 -19.635184 -19.635184 0.57670305 0.62453121 0.90999864 0.19557929 -19.635184 0 1221100 -19.635187 -19.635187 -0.092692617 -0.093918943 -0.1536297 -0.030529212 -19.635187 0 1221200 -19.635187 -19.635187 -0.001295094 -3.9111073e-05 -0.0017094328 -0.0021367382 -19.635187 0 1221250 -19.635187 -19.635187 -4.5320703e-05 -5.2030428e-05 -1.5045041e-06 -8.2427176e-05 -19.635187 0 Loop time of 4.26691 on 1 procs for 283 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6351499123 -19.6351867596 -19.6351867596 Force two-norm initial, final = 0.0329588 5.68031e-07 Force max component initial, final = 0.0322058 3.46821e-07 Final line search alpha, max atom move = 1 3.46821e-07 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1556 | 4.1556 | 4.1556 | 0.0 | 97.39 Neigh | 0.022924 | 0.022924 | 0.022924 | 0.0 | 0.54 Comm | 0.024168 | 0.024168 | 0.024168 | 0.0 | 0.57 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.01 Other | | 0.06377 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134338 ave 134338 max 134338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134338 Ave neighs/atom = 1158.09 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 : 1221250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221250 -19.624091 -19.624091 13.895219 -2.3386121 0.34221425 43.682055 -19.624091 0 1221300 -19.625085 -19.625085 0.0078112113 -0.23181834 -0.11418677 0.36943874 -19.625085 0 1221400 -19.625137 -19.625137 -0.0036704247 -0.010266433 -0.0071457659 0.0064009245 -19.625137 0 1221500 -19.625137 -19.625137 -0.035012104 -0.021589971 -0.039681108 -0.043765234 -19.625137 0 1221600 -19.625138 -19.625138 5.9673747e-05 -0.00024194823 -0.00040280433 0.00082377381 -19.625138 0 1221700 -19.625138 -19.625138 -0.0024844167 -0.001925128 -0.0025666073 -0.0029615148 -19.625138 0 1221800 -19.625138 -19.625138 2.9242444e-07 -2.246607e-08 -3.6982508e-07 1.2695645e-06 -19.625138 0 1221855 -19.625138 -19.625138 2.2932433e-06 1.6770083e-06 2.4642771e-06 2.7384446e-06 -19.625138 0 Loop time of 9.0644 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.62409082 -19.6251375334 -19.6251375334 Force two-norm initial, final = 0.186931 1.74706e-08 Force max component initial, final = 0.18378 1.15211e-08 Final line search alpha, max atom move = 1 1.15211e-08 Iterations, force evaluations = 605 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8008 | 8.8008 | 8.8008 | 0.0 | 97.09 Neigh | 0.074964 | 0.074964 | 0.074964 | 0.0 | 0.83 Comm | 0.052687 | 0.052687 | 0.052687 | 0.0 | 0.58 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.00 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.01 Other | | 0.135 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134322 ave 134322 max 134322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134322 Ave neighs/atom = 1157.95 Neighbor list builds = 39 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221855 -19.616002 -19.616002 11.579143 -2.433358 0.3838829 36.786904 -19.616002 0 1221900 -19.616712 -19.616712 -2.6517258 -0.35368173 -2.5901344 -5.0113612 -19.616712 0 1222000 -19.616753 -19.616753 0.03034726 0.0082741507 -0.62837289 0.71114052 -19.616753 0 1222100 -19.616753 -19.616753 -0.012907855 -0.005101115 -0.020075589 -0.013546861 -19.616753 0 1222200 -19.616753 -19.616753 -0.0052203604 -0.017772064 0.010541181 -0.0084301983 -19.616753 0 1222300 -19.616753 -19.616753 -1.721034e-05 0.00046162363 -9.8876906e-05 -0.00041437774 -19.616753 0 1222400 -19.616753 -19.616753 0.00010166841 0.00011172746 0.00018328473 9.9930403e-06 -19.616753 0 1222486 -19.616753 -19.616753 6.6211783e-06 5.8151603e-06 9.2825405e-06 4.765834e-06 -19.616753 0 Loop time of 9.48487 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6160023117 -19.6167533203 -19.6167533203 Force two-norm initial, final = 0.15757 5.44674e-08 Force max component initial, final = 0.154842 3.90857e-08 Final line search alpha, max atom move = 1 3.90857e-08 Iterations, force evaluations = 631 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2042 | 9.2042 | 9.2042 | 0.0 | 97.04 Neigh | 0.083141 | 0.083141 | 0.083141 | 0.0 | 0.88 Comm | 0.055222 | 0.055222 | 0.055222 | 0.0 | 0.58 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.01 Other | | 0.1414 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134258 ave 134258 max 134258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134258 Ave neighs/atom = 1157.4 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222486 -19.609471 -19.609471 9.3043616 -2.2679689 0.29918344 29.88187 -19.609471 0 1222500 -19.609873 -19.609873 2.3382224 1.4526994 1.9849989 3.5769689 -19.609873 0 1222600 -19.609968 -19.609968 0.039875647 0.53910753 -0.3614607 -0.05801989 -19.609968 0 1222700 -19.609971 -19.609971 -0.12021354 -0.045866952 -0.15122542 -0.16354824 -19.609971 0 1222800 -19.609972 -19.609972 -0.071458639 0.048932887 -0.090945018 -0.17236379 -19.609972 0 1222900 -19.609975 -19.609975 0.012158818 -0.0015716243 0.011009542 0.027038537 -19.609975 0 1223000 -19.609975 -19.609975 0.011246854 0.012071068 0.017229497 0.0044399961 -19.609975 0 1223100 -19.609975 -19.609975 0.004641866 0.0086819855 -0.023147492 0.028391104 -19.609975 0 1223200 -19.609975 -19.609975 0.00053117943 0.0063165506 -0.0025193029 -0.0022037094 -19.609975 0 1223300 -19.609975 -19.609975 -0.00019460029 -0.0022307789 0.00092757679 0.00071940123 -19.609975 0 1223400 -19.609975 -19.609975 7.6473e-05 0.00023648829 4.5999723e-05 -5.3069011e-05 -19.609975 0 1223500 -19.609975 -19.609975 -4.2385472e-05 -4.8455275e-05 -3.7449589e-05 -4.1251551e-05 -19.609975 0 1223600 -19.609975 -19.609975 -3.7929958e-07 -1.7207569e-07 -4.6586841e-08 -9.1923621e-07 -19.609975 0 1223700 -19.609975 -19.609975 2.1045826e-10 1.1093003e-09 -3.374554e-09 2.8966285e-09 -19.609975 0 1223754 -19.609975 -19.609975 7.8148641e-10 -2.2298885e-09 9.1495334e-10 3.6593944e-09 -19.609975 0 Loop time of 18.9645 on 1 procs for 1268 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.609470999 -19.6099751271 -19.6099751271 Force two-norm initial, final = 0.128105 1.85027e-11 Force max component initial, final = 0.125828 1.54092e-11 Final line search alpha, max atom move = 1 1.54092e-11 Iterations, force evaluations = 1268 2535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.521 | 18.521 | 18.521 | 0.0 | 97.66 Neigh | 0.053247 | 0.053247 | 0.053247 | 0.0 | 0.28 Comm | 0.10471 | 0.10471 | 0.10471 | 0.0 | 0.55 Output | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.00 Modify | 0.0013213 | 0.0013213 | 0.0013213 | 0.0 | 0.01 Other | | 0.2832 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134270 ave 134270 max 134270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134270 Ave neighs/atom = 1157.5 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 : 1223754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223754 -19.604422 -19.604422 7.1943662 -1.8952289 0.26963186 23.208696 -19.604422 0 1223800 -19.604717 -19.604717 3.4823578 4.6005433 3.8705587 1.9759715 -19.604717 0 1223900 -19.604732 -19.604732 -0.25174635 -0.41270875 -0.57915414 0.23662383 -19.604732 0 1224000 -19.604732 -19.604732 -0.13474083 -0.2027635 -0.089040909 -0.1124181 -19.604732 0 1224100 -19.604732 -19.604732 -0.0034602764 -0.010953534 -0.00042675049 0.00099945513 -19.604732 0 1224200 -19.604732 -19.604732 0.0020862255 -0.0020096899 -0.00058007082 0.0088484373 -19.604732 0 1224277 -19.604732 -19.604732 2.4995326e-05 4.4575367e-05 7.4390604e-05 -4.3979994e-05 -19.604732 0 Loop time of 7.82258 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6044219286 -19.6047319222 -19.6047319222 Force two-norm initial, final = 0.0995603 6.78856e-07 Force max component initial, final = 0.0977608 3.13426e-07 Final line search alpha, max atom move = 1 3.13426e-07 Iterations, force evaluations = 523 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6086 | 7.6086 | 7.6086 | 0.0 | 97.26 Neigh | 0.051268 | 0.051268 | 0.051268 | 0.0 | 0.66 Comm | 0.045259 | 0.045259 | 0.045259 | 0.0 | 0.58 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.01 Other | | 0.1167 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134289 ave 134289 max 134289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134289 Ave neighs/atom = 1157.66 Neighbor list builds = 27 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224277 -19.600788 -19.600788 5.165596 -1.4330523 0.20902106 16.720819 -19.600788 0 1224300 -19.600938 -19.600938 0.26070735 1.7852759 -0.7970229 -0.20613096 -19.600938 0 1224400 -19.600951 -19.600951 -0.15558659 0.092798943 -0.22172463 -0.33783408 -19.600951 0 1224500 -19.600952 -19.600952 0.062559417 0.043296431 0.09519697 0.049184851 -19.600952 0 1224600 -19.600953 -19.600953 0.16100878 0.23612134 0.1681213 0.078783701 -19.600953 0 1224700 -19.600954 -19.600954 -0.023389382 0.0075522582 -0.031488987 -0.046231417 -19.600954 0 1224800 -19.600954 -19.600954 0.0027337958 -0.0010485882 0.0069454949 0.0023044808 -19.600954 0 1224900 -19.600954 -19.600954 0.0029305331 0.0074319952 0.0019317772 -0.00057217313 -19.600954 0 1224989 -19.600954 -19.600954 -8.5599852e-06 -1.213511e-05 -5.7654799e-06 -7.7793654e-06 -19.600954 0 Loop time of 10.6219 on 1 procs for 712 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 = -19.6007878171 -19.6009539174 -19.6009539174 Force two-norm initial, final = 0.0717773 1.36237e-06 Force max component initial, final = 0.0704509 2.99726e-07 Final line search alpha, max atom move = 0.5 1.49863e-07 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.369 | 10.369 | 10.369 | 0.0 | 97.62 Neigh | 0.034416 | 0.034416 | 0.034416 | 0.0 | 0.32 Comm | 0.058924 | 0.058924 | 0.058924 | 0.0 | 0.55 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.01 Other | | 0.1586 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134285 ave 134285 max 134285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134285 Ave neighs/atom = 1157.63 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 : 1224989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224989 -19.598515 -19.598515 3.2052816 -0.92425541 0.11538956 10.424711 -19.598515 0 1225000 -19.59857 -19.59857 0.14811918 -0.046447227 0.27742968 0.2133751 -19.59857 0 1225100 -19.598584 -19.598584 -0.69516466 -1.117202 0.02065387 -0.98894584 -19.598584 0 1225200 -19.598584 -19.598584 -0.0096387533 -0.027609986 -0.0045317532 0.0032254792 -19.598584 0 1225300 -19.598585 -19.598585 -0.03427971 -0.036873374 -0.096928162 0.030962405 -19.598585 0 1225400 -19.598585 -19.598585 -0.013110733 -0.026288158 -0.0072788402 -0.0057652006 -19.598585 0 1225500 -19.598585 -19.598585 -0.0031870943 -0.00039214089 -0.0041894882 -0.0049796537 -19.598585 0 1225600 -19.598585 -19.598585 -6.0527041e-05 -0.00025146713 2.1780186e-05 4.8105823e-05 -19.598585 0 1225693 -19.598585 -19.598585 4.3150075e-06 1.5001122e-05 -6.7882939e-06 4.7321948e-06 -19.598585 0 Loop time of 10.5008 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5985149773 -19.5985846399 -19.5985846399 Force two-norm initial, final = 0.044805 2.0635e-07 Force max component initial, final = 0.0439316 6.32257e-08 Final line search alpha, max atom move = 0.5 3.16128e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.266 | 10.266 | 10.266 | 0.0 | 97.76 Neigh | 0.019199 | 0.019199 | 0.019199 | 0.0 | 0.18 Comm | 0.057308 | 0.057308 | 0.057308 | 0.0 | 0.55 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.01 Other | | 0.1578 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134245 ave 134245 max 134245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134245 Ave neighs/atom = 1157.28 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 : 1225693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225693 -19.59757 -19.59757 1.3381752 -0.41224164 0.041760086 4.3850072 -19.59757 0 1225700 -19.597581 -19.597581 0.32643138 0.38430331 0.47819984 0.11679099 -19.597581 0 1225800 -19.597587 -19.597587 0.023879455 0.0030675332 0.099938447 -0.031367615 -19.597587 0 1225900 -19.597587 -19.597587 -0.019955367 0.020196817 -0.041181683 -0.038881236 -19.597587 0 1226000 -19.597587 -19.597587 -0.0032780229 0.023856038 -0.048545844 0.014855737 -19.597587 0 1226100 -19.597588 -19.597588 -0.00027688304 -0.0042402661 -0.0028845079 0.0062941248 -19.597588 0 1226200 -19.597588 -19.597588 0.0042875226 0.0027171287 0.0059681658 0.0041772734 -19.597588 0 1226300 -19.597588 -19.597588 -0.0006656645 0.0048062855 0.002180141 -0.0089834199 -19.597588 0 1226400 -19.597588 -19.597588 -6.1904296e-05 -6.3934581e-05 -6.3437346e-05 -5.8340961e-05 -19.597588 0 1226435 -19.597588 -19.597588 1.6235404e-06 -5.3854388e-06 1.5069796e-06 8.7490805e-06 -19.597588 0 Loop time of 11.0222 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5975698258 -19.5975875461 -19.5975875461 Force two-norm initial, final = 0.0189771 9.09257e-08 Force max component initial, final = 0.0184815 3.68747e-08 Final line search alpha, max atom move = 1 3.68747e-08 Iterations, force evaluations = 742 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.784 | 10.784 | 10.784 | 0.0 | 97.84 Neigh | 0.01134 | 0.01134 | 0.01134 | 0.0 | 0.10 Comm | 0.059684 | 0.059684 | 0.059684 | 0.0 | 0.54 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.01 Other | | 0.1659 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134233 ave 134233 max 134233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134233 Ave neighs/atom = 1157.18 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 : 1226435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226435 -19.597939 -19.597939 -0.4468883 0.18258828 -0.023495276 -1.4997579 -19.597939 0 1226500 -19.597946 -19.597946 -0.0059049523 -0.013667064 0.0039409978 -0.0079887913 -19.597946 0 1226600 -19.597947 -19.597947 0.043055531 0.062077409 0.040368939 0.026720244 -19.597947 0 1226700 -19.597947 -19.597947 8.4594892e-05 0.00019897955 0.00042543944 -0.00037063431 -19.597947 0 1226800 -19.597947 -19.597947 5.2828469e-05 5.0289918e-05 6.184976e-05 4.634573e-05 -19.597947 0 1226900 -19.597947 -19.597947 -4.8825816e-06 -3.0854771e-05 1.3583093e-05 2.6239328e-06 -19.597947 0 1227000 -19.597947 -19.597947 -7.1146539e-06 -7.9311411e-06 -6.056957e-06 -7.3558636e-06 -19.597947 0 1227100 -19.597947 -19.597947 -2.2979574e-07 -2.0444479e-07 -7.0762008e-08 -4.1418041e-07 -19.597947 0 1227145 -19.597947 -19.597947 -7.7268543e-11 1.1893184e-08 -1.5479382e-08 3.3543925e-09 -19.597947 0 Loop time of 10.5699 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5979388774 -19.59794672 -19.59794672 Force two-norm initial, final = 0.00686792 1.78294e-10 Force max component initial, final = 0.00632135 6.52432e-11 Final line search alpha, max atom move = 0.5 3.26216e-11 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.344 | 10.344 | 10.344 | 0.0 | 97.87 Neigh | 0.0076008 | 0.0076008 | 0.0076008 | 0.0 | 0.07 Comm | 0.057261 | 0.057261 | 0.057261 | 0.0 | 0.54 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.01 Other | | 0.1596 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134305 ave 134305 max 134305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134305 Ave neighs/atom = 1157.8 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 : 1227145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227145 -19.599629 -19.599629 -2.2345735 0.65693908 -0.11630392 -7.2443556 -19.599629 0 1227200 -19.599666 -19.599666 0.016550113 0.033586203 0.023667471 -0.0076033364 -19.599666 0 1227300 -19.599667 -19.599667 -0.010586327 -0.011021783 0.031545877 -0.052283074 -19.599667 0 1227400 -19.599667 -19.599667 -0.045458782 -0.039270299 -0.069459851 -0.027646195 -19.599667 0 1227500 -19.599667 -19.599667 0.010688266 0.022190848 -0.00027478564 0.010148735 -19.599667 0 1227600 -19.599667 -19.599667 0.0015875822 -0.0039300558 0.0096216304 -0.00092882793 -19.599667 0 1227700 -19.599667 -19.599667 0.0014378928 0.0032560944 0.0021992432 -0.0011416591 -19.599667 0 1227800 -19.599667 -19.599667 0.0019622531 -0.00097989691 0.0012016603 0.0056649959 -19.599667 0 1227900 -19.599667 -19.599667 4.721474e-05 -0.00027281436 -0.00021072183 0.00062518041 -19.599667 0 1228000 -19.599667 -19.599667 0.00010820663 -0.00010611797 -6.7259226e-05 0.0004979971 -19.599667 0 1228100 -19.599667 -19.599667 5.3562254e-05 3.4933296e-05 4.0419509e-05 8.5333957e-05 -19.599667 0 1228200 -19.599667 -19.599667 -4.1559539e-07 -1.0868714e-05 1.0945008e-05 -1.3230803e-06 -19.599667 0 1228212 -19.599667 -19.599667 1.8418524e-08 2.9611818e-08 -7.3876369e-09 3.303139e-08 -19.599667 0 Loop time of 15.8944 on 1 procs for 1067 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 = -19.5996287062 -19.5996673463 -19.5996673463 Force two-norm initial, final = 0.0311795 2.07865e-09 Force max component initial, final = 0.0305338 4.72582e-10 Final line search alpha, max atom move = 0.5 2.36291e-10 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.543 | 15.543 | 15.543 | 0.0 | 97.79 Neigh | 0.023061 | 0.023061 | 0.023061 | 0.0 | 0.15 Comm | 0.087071 | 0.087071 | 0.087071 | 0.0 | 0.55 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.0011113 | 0.0011113 | 0.0011113 | 0.0 | 0.01 Other | | 0.2395 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134260 ave 134260 max 134260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134260 Ave neighs/atom = 1157.41 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 : 1228212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228212 -19.602667 -19.602667 -3.9842757 1.1352808 -0.19570822 -12.8924 -19.602667 0 1228300 -19.602773 -19.602773 -0.37299677 -0.16965559 -0.42396363 -0.52537107 -19.602773 0 1228400 -19.602774 -19.602774 -0.1802729 -0.10968586 -0.18803092 -0.24310191 -19.602774 0 1228500 -19.602775 -19.602775 0.079044372 0.18714964 0.090135607 -0.040152126 -19.602775 0 1228600 -19.602776 -19.602776 -0.0023476078 0.0023672525 -0.0096306237 0.0002205478 -19.602776 0 1228700 -19.602776 -19.602776 -0.034589017 -0.049187925 -0.05089172 -0.003687406 -19.602776 0 1228800 -19.602776 -19.602776 0.0016432692 0.0072245126 0.0050347038 -0.0073294088 -19.602776 0 1228900 -19.602776 -19.602776 0.00049146182 -0.0015914431 -0.0010231269 0.0040889555 -19.602776 0 1229000 -19.602776 -19.602776 -0.00063267015 0.000501102 0.0002609005 -0.002660013 -19.602776 0 1229100 -19.602776 -19.602776 -0.0011448494 -0.00047278739 -0.0021633262 -0.00079843451 -19.602776 0 1229200 -19.602776 -19.602776 0.00035473853 -0.0010818974 -0.00017277305 0.0023188861 -19.602776 0 1229300 -19.602776 -19.602776 -0.00014915745 -0.00023711687 -0.00016265859 -4.7696892e-05 -19.602776 0 1229400 -19.602776 -19.602776 1.4201288e-05 1.1401014e-05 1.4613333e-05 1.6589517e-05 -19.602776 0 1229424 -19.602776 -19.602776 2.3412784e-05 2.6926247e-05 2.3690762e-05 1.9621344e-05 -19.602776 0 Loop time of 18.1045 on 1 procs for 1212 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6026665996 -19.602776434 -19.602776434 Force two-norm initial, final = 0.0553661 1.72895e-07 Force max component initial, final = 0.0543345 1.1346e-07 Final line search alpha, max atom move = 1 1.1346e-07 Iterations, force evaluations = 1212 2421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.682 | 17.682 | 17.682 | 0.0 | 97.67 Neigh | 0.049925 | 0.049925 | 0.049925 | 0.0 | 0.28 Comm | 0.099486 | 0.099486 | 0.099486 | 0.0 | 0.55 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.0012479 | 0.0012479 | 0.0012479 | 0.0 | 0.01 Other | | 0.2717 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134252 ave 134252 max 134252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134252 Ave neighs/atom = 1157.34 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 : 1229424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229424 -19.6071 -19.6071 -5.6886627 1.5377324 -0.24476454 -18.358956 -19.6071 0 1229500 -19.607314 -19.607314 0.4370475 0.72098571 0.7849443 -0.19478751 -19.607314 0 1229600 -19.607319 -19.607319 -0.12966671 -0.3412992 0.19412605 -0.241827 -19.607319 0 1229700 -19.60732 -19.60732 -0.17378777 -0.27108237 -0.22875868 -0.021522252 -19.60732 0 1229800 -19.607321 -19.607321 0.021558772 0.04577041 0.012869392 0.006036513 -19.607321 0 1229900 -19.607321 -19.607321 0.036895824 0.027530175 0.055743942 0.027413354 -19.607321 0 1230000 -19.607321 -19.607321 0.0031272472 0.0084348536 -0.00030803042 0.0012549184 -19.607321 0 1230100 -19.607321 -19.607321 -0.00080121002 -0.0011742317 -0.00086545648 -0.00036394192 -19.607321 0 1230142 -19.607321 -19.607321 -0.00074616251 0.0014112697 -0.0019028681 -0.0017468892 -19.607321 0 Loop time of 10.772 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6070995651 -19.6073211056 -19.6073211056 Force two-norm initial, final = 0.0787816 1.26495e-05 Force max component initial, final = 0.0773606 8.01661e-06 Final line search alpha, max atom move = 1 8.01661e-06 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.48 | 10.48 | 10.48 | 0.0 | 97.29 Neigh | 0.068601 | 0.068601 | 0.068601 | 0.0 | 0.64 Comm | 0.060688 | 0.060688 | 0.060688 | 0.0 | 0.56 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.01 Other | | 0.1613 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134297 ave 134297 max 134297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134297 Ave neighs/atom = 1157.73 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 : 1230142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230142 -19.612991 -19.612991 -7.4193104 1.8262619 -0.31170365 -23.77249 -19.612991 0 1230200 -19.613347 -19.613347 0.22409442 0.55360911 0.066294893 0.052379244 -19.613347 0 1230300 -19.613365 -19.613365 -0.017907887 -0.016454672 -0.021250888 -0.016018099 -19.613365 0 1230400 -19.613366 -19.613366 0.023118706 0.025399852 0.02602315 0.017933115 -19.613366 0 1230500 -19.613366 -19.613366 -0.001880545 -0.0027593174 -0.00084840916 -0.0020339086 -19.613366 0 1230600 -19.613366 -19.613366 -0.00049201988 0.00027196602 -0.00077522047 -0.00097280518 -19.613366 0 1230700 -19.613366 -19.613366 0.00085444162 0.0013657831 0.00046999751 0.00072754427 -19.613366 0 1230800 -19.613366 -19.613366 -0.00020408259 -0.00012985273 -0.00071617727 0.00023378222 -19.613366 0 1230848 -19.613366 -19.613366 -6.9210705e-07 -1.8505475e-06 2.1993822e-08 -2.4776746e-07 -19.613366 0 Loop time of 10.6007 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6129910619 -19.6133657438 -19.6133657438 Force two-norm initial, final = 0.101933 2.83954e-07 Force max component initial, final = 0.100149 6.13753e-08 Final line search alpha, max atom move = 0.5 3.06876e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.296 | 10.296 | 10.296 | 0.0 | 97.13 Neigh | 0.083944 | 0.083944 | 0.083944 | 0.0 | 0.79 Comm | 0.061162 | 0.061162 | 0.061162 | 0.0 | 0.58 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.01 Other | | 0.1585 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134349 ave 134349 max 134349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134349 Ave neighs/atom = 1158.18 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 : 1230848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230848 -19.620413 -19.620413 -9.1545685 1.9719559 -0.3516268 -29.084035 -19.620413 0 1230900 -19.620952 -19.620952 -0.087353167 -0.99189201 0.57533617 0.15449633 -19.620952 0 1231000 -19.620982 -19.620982 0.055498699 0.041007302 -0.01864261 0.14413141 -19.620982 0 1231100 -19.620982 -19.620982 -0.019747455 -0.093570471 -0.00060276729 0.034930875 -19.620982 0 1231200 -19.620983 -19.620983 0.028856885 0.026825415 0.074348894 -0.014603654 -19.620983 0 1231300 -19.620983 -19.620983 -0.00091067601 0.0015335161 -0.0084461428 0.0041805987 -19.620983 0 1231400 -19.620983 -19.620983 -0.0014848118 0.00099253812 -0.00051396531 -0.0049330082 -19.620983 0 1231500 -19.620983 -19.620983 -0.00068831907 -0.00017767978 0.0014926957 -0.0033799732 -19.620983 0 1231554 -19.620983 -19.620983 2.0943089e-07 1.3313901e-06 -1.2835028e-07 -5.7474713e-07 -19.620983 0 Loop time of 10.6178 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6204130776 -19.62098266 -19.62098266 Force two-norm initial, final = 0.124607 4.21567e-07 Force max component initial, final = 0.122489 1.04312e-07 Final line search alpha, max atom move = 0.5 5.2156e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.31 | 10.31 | 10.31 | 0.0 | 97.10 Neigh | 0.087608 | 0.087608 | 0.087608 | 0.0 | 0.83 Comm | 0.061359 | 0.061359 | 0.061359 | 0.0 | 0.58 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.01 Other | | 0.1579 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134391 ave 134391 max 134391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134391 Ave neighs/atom = 1158.54 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 : 1231554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231554 -19.629436 -19.629436 -10.862967 1.9675328 -0.34544975 -34.210984 -19.629436 0 1231600 -19.630127 -19.630127 -0.76193504 1.2460601 -3.6257104 0.09384524 -19.630127 0 1231700 -19.630239 -19.630239 0.043726174 0.16100409 0.074312462 -0.10413803 -19.630239 0 1231800 -19.630239 -19.630239 0.039803248 0.0037560351 0.06385422 0.05179949 -19.630239 0 1231900 -19.63024 -19.63024 -0.040031079 -0.079690565 -0.021980894 -0.018421779 -19.63024 0 1232000 -19.63024 -19.63024 -0.0051547348 -0.010414774 -0.0054599138 0.00041048379 -19.63024 0 1232100 -19.63024 -19.63024 9.6993531e-05 0.00049965025 8.1311277e-05 -0.00028998094 -19.63024 0 1232200 -19.63024 -19.63024 7.6162311e-05 0.00012136299 0.00016272395 -5.5600001e-05 -19.63024 0 1232300 -19.63024 -19.63024 -0.00013597305 -0.00044226185 -1.2101248e-05 4.644394e-05 -19.63024 0 1232400 -19.63024 -19.63024 -3.5555144e-06 5.1968311e-07 -5.8177128e-06 -5.3685135e-06 -19.63024 0 1232500 -19.63024 -19.63024 -5.3994868e-09 -1.6262004e-08 -3.1606771e-10 3.7961097e-10 -19.63024 0 1232600 -19.63024 -19.63024 -3.7270776e-11 -3.7266593e-11 -7.2470494e-11 -2.0752404e-12 -19.63024 0 1232635 -19.63024 -19.63024 -6.5173678e-11 -1.4426092e-10 -1.0517181e-10 5.3911696e-11 -19.63024 0 Loop time of 16.2796 on 1 procs for 1081 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6294361325 -19.6302398466 -19.6302398466 Force two-norm initial, final = 0.146457 8.18447e-13 Force max component initial, final = 0.144028 6.07041e-13 Final line search alpha, max atom move = 1 6.07041e-13 Iterations, force evaluations = 1081 2161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.8 | 15.8 | 15.8 | 0.0 | 97.05 Neigh | 0.14204 | 0.14204 | 0.14204 | 0.0 | 0.87 Comm | 0.094036 | 0.094036 | 0.094036 | 0.0 | 0.58 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.01 Other | | 0.2424 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134412 ave 134412 max 134412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134412 Ave neighs/atom = 1158.72 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1232635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232635 -19.640107 -19.640107 -12.587195 1.6521083 -0.28965985 -39.124034 -19.640107 0 1232700 -19.641139 -19.641139 0.10841133 1.1175732 -3.3240057 2.5316664 -19.641139 0 1232800 -19.64117 -19.64117 -0.057934446 -0.23790124 0.21937798 -0.15528008 -19.64117 0 1232900 -19.641172 -19.641172 -0.11898691 -0.057769664 -0.017099956 -0.2820911 -19.641172 0 1233000 -19.641176 -19.641176 -0.074929252 -0.085210914 0.049214041 -0.18879088 -19.641176 0 1233100 -19.641177 -19.641177 0.018360604 -0.030352428 0.049127698 0.036306542 -19.641177 0 1233200 -19.641177 -19.641177 0.0067377645 -0.014977977 0.012155729 0.023035541 -19.641177 0 1233300 -19.641177 -19.641177 0.030602494 0.030717823 0.041538655 0.019551005 -19.641177 0 1233400 -19.641177 -19.641177 -0.0015502034 -0.00056720285 -0.0038504954 -0.00023291192 -19.641177 0 1233500 -19.641177 -19.641177 -0.00028710209 -0.0015814876 -0.00037808467 0.001098266 -19.641177 0 1233600 -19.641177 -19.641177 0.00042730129 -0.0014862974 0.00043097919 0.002337222 -19.641177 0 1233604 -19.641177 -19.641177 0.00027486035 0.00024431288 0.00011249427 0.0004677739 -19.641177 0 Loop time of 14.5776 on 1 procs for 969 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6401072316 -19.6411773501 -19.6411773501 Force two-norm initial, final = 0.167328 2.49006e-06 Force max component initial, final = 0.16464 1.96849e-06 Final line search alpha, max atom move = 1 1.96849e-06 Iterations, force evaluations = 969 1937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.149 | 14.149 | 14.149 | 0.0 | 97.06 Neigh | 0.12629 | 0.12629 | 0.12629 | 0.0 | 0.87 Comm | 0.084638 | 0.084638 | 0.084638 | 0.0 | 0.58 Output | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.00 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.01 Other | | 0.2166 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134456 ave 134456 max 134456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134456 Ave neighs/atom = 1159.1 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233604 -19.65241 -19.65241 -14.151025 1.0840187 -0.14227541 -43.394817 -19.65241 0 1233700 -19.653737 -19.653737 0.024112891 -0.19193335 -0.17246614 0.43673816 -19.653737 0 1233800 -19.653754 -19.653754 0.20280746 0.092228672 0.14615303 0.37004069 -19.653754 0 1233900 -19.653755 -19.653755 -0.14314131 -0.026128138 -0.21292072 -0.19037508 -19.653755 0 1234000 -19.653756 -19.653756 -0.050222594 -0.068632576 -0.050659109 -0.031376096 -19.653756 0 1234100 -19.653756 -19.653756 -0.047229154 -0.03718714 -0.06287656 -0.041623763 -19.653756 0 1234200 -19.653756 -19.653756 0.00013355045 0.0013700325 0.0028410546 -0.0038104357 -19.653756 0 1234300 -19.653756 -19.653756 0.0069085477 0.019659848 0.012188485 -0.01112269 -19.653756 0 1234400 -19.653756 -19.653756 0.0099239509 0.0022348674 0.024458148 0.0030788376 -19.653756 0 1234500 -19.653756 -19.653756 -0.004543231 -0.002816267 -0.00021651273 -0.010596913 -19.653756 0 1234600 -19.653756 -19.653756 -0.0010331019 -0.0001367121 -0.0039062492 0.00094365571 -19.653756 0 1234700 -19.653756 -19.653756 0.00026525634 8.7182292e-05 0.00039014271 0.00031844403 -19.653756 0 1234800 -19.653756 -19.653756 -2.7713536e-06 -1.280723e-06 -1.5246426e-05 8.2130887e-06 -19.653756 0 1234900 -19.653756 -19.653756 -0.00011214083 -0.00014206923 -9.0755335e-05 -0.00010359793 -19.653756 0 1235000 -19.653756 -19.653756 -3.1964366e-05 -4.0982229e-06 -1.9751455e-05 -7.2043421e-05 -19.653756 0 1235018 -19.653756 -19.653756 -1.995175e-08 -4.2533323e-08 1.8854805e-08 -3.6176733e-08 -19.653756 0 Loop time of 21.2337 on 1 procs for 1414 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 = -19.6524098192 -19.6537562197 -19.6537562197 Force two-norm initial, final = 0.185462 2.85505e-08 Force max component initial, final = 0.182521 5.92508e-09 Final line search alpha, max atom move = 0.5 2.96254e-09 Iterations, force evaluations = 1414 2825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.681 | 20.681 | 20.681 | 0.0 | 97.40 Neigh | 0.11364 | 0.11364 | 0.11364 | 0.0 | 0.54 Comm | 0.11972 | 0.11972 | 0.11972 | 0.0 | 0.56 Output | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.00 Modify | 0.0015197 | 0.0015197 | 0.0015197 | 0.0 | 0.01 Other | | 0.3176 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134546 ave 134546 max 134546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134546 Ave neighs/atom = 1159.88 Neighbor list builds = 59 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235018 -19.666187 -19.666187 -15.461536 0.17258995 0.1600012 -46.717199 -19.666187 0 1235100 -19.66775 -19.66775 2.5151097 6.6395518 0.26556798 0.64020936 -19.66775 0 1235200 -19.667781 -19.667781 -0.011003774 -0.026785911 -0.0028242132 -0.0034011959 -19.667781 0 1235300 -19.667781 -19.667781 0.015312115 0.013591059 0.015020713 0.017324574 -19.667781 0 1235400 -19.667781 -19.667781 -0.00020229272 2.7556236e-05 -0.00022519854 -0.00040923587 -19.667781 0 1235500 -19.667781 -19.667781 0.00055526266 0.00047514707 0.00064629115 0.00054434976 -19.667781 0 1235508 -19.667781 -19.667781 0.00030142174 0.00021015426 -3.5731069e-05 0.00072984204 -19.667781 0 Loop time of 7.4843 on 1 procs for 490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6661869065 -19.6677812593 -19.6677812593 Force two-norm initial, final = 0.199574 3.33278e-06 Force max component initial, final = 0.196388 3.06822e-06 Final line search alpha, max atom move = 1 3.06822e-06 Iterations, force evaluations = 490 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1656 | 7.1656 | 7.1656 | 0.0 | 95.74 Neigh | 0.16028 | 0.16028 | 0.16028 | 0.0 | 2.14 Comm | 0.047895 | 0.047895 | 0.047895 | 0.0 | 0.64 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.00 Modify | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.01 Other | | 0.1098 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134680 ave 134680 max 134680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134680 Ave neighs/atom = 1161.03 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235508 -19.681039 -19.681039 -16.281837 -1.1883771 0.73382387 -48.390957 -19.681039 0 1235600 -19.682756 -19.682756 -0.63403595 -0.025033761 -0.80344758 -1.0736265 -19.682756 0 1235700 -19.682783 -19.682783 -0.022006975 -0.044390245 0.013313107 -0.034943786 -19.682783 0 1235800 -19.682784 -19.682784 0.016682094 0.023205696 0.013887263 0.012953322 -19.682784 0 1235900 -19.682784 -19.682784 -0.0021670283 0.0026415111 0.0023167683 -0.011459364 -19.682784 0 1236000 -19.682784 -19.682784 -0.001665774 -0.0011214159 -0.0010543557 -0.0028215503 -19.682784 0 1236100 -19.682784 -19.682784 -0.001511016 -0.0019500794 -0.0018012997 -0.00078166896 -19.682784 0 1236200 -19.682784 -19.682784 -8.597934e-05 -0.0001460912 -0.00017598941 6.4142592e-05 -19.682784 0 1236214 -19.682784 -19.682784 -2.120316e-09 2.6088793e-07 -2.6892645e-07 1.6775724e-09 -19.682784 0 Loop time of 10.6796 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6810387728 -19.6827836302 -19.6827836302 Force two-norm initial, final = 0.20678 3.36968e-08 Force max component initial, final = 0.203306 6.68722e-09 Final line search alpha, max atom move = 0.5 3.34361e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.33 | 10.33 | 10.33 | 0.0 | 96.73 Neigh | 0.12669 | 0.12669 | 0.12669 | 0.0 | 1.19 Comm | 0.063359 | 0.063359 | 0.063359 | 0.0 | 0.59 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.01 Other | | 0.1582 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134703 ave 134703 max 134703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134703 Ave neighs/atom = 1161.23 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 : 1236214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236214 -19.696171 -19.696171 -16.2093 -2.9598439 1.6903574 -47.358413 -19.696171 0 1236300 -19.697821 -19.697821 -2.7859331 -1.6344003 -2.8156765 -3.9077227 -19.697821 0 1236400 -19.697874 -19.697874 0.00023343673 0.63056777 0.2232736 -0.85314107 -19.697874 0 1236500 -19.697875 -19.697875 0.00067561338 -0.0080984879 -0.0088665363 0.018991864 -19.697875 0 1236600 -19.697875 -19.697875 0.011312373 0.0038075926 0.014422224 0.015707301 -19.697875 0 1236700 -19.697875 -19.697875 0.0041294144 0.0061135242 0.0041756137 0.0020991054 -19.697875 0 1236800 -19.697875 -19.697875 0.0013161617 0.0020873148 -0.0034380293 0.0052991996 -19.697875 0 1236900 -19.697875 -19.697875 -0.0027967612 -0.0036337541 -0.0009954932 -0.0037610362 -19.697875 0 1237000 -19.697875 -19.697875 0.00097405137 0.0015929795 -0.00035735969 0.0016865343 -19.697875 0 1237100 -19.697875 -19.697875 0.00010851753 0.00015142127 0.00011177994 6.2351377e-05 -19.697875 0 1237200 -19.697875 -19.697875 -7.2020753e-06 -5.931891e-06 2.2023515e-05 -3.769785e-05 -19.697875 0 1237271 -19.697875 -19.697875 -2.7317575e-08 -1.2199395e-08 -5.7772478e-08 -1.1980853e-08 -19.697875 0 Loop time of 15.9836 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6961710431 -19.6978748377 -19.6978748377 Force two-norm initial, final = 0.202787 4.81412e-08 Force max component initial, final = 0.19885 9.80617e-09 Final line search alpha, max atom move = 0.5 4.90309e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.465 | 15.465 | 15.465 | 0.0 | 96.76 Neigh | 0.18595 | 0.18595 | 0.18595 | 0.0 | 1.16 Comm | 0.09481 | 0.09481 | 0.09481 | 0.0 | 0.59 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.01 Other | | 0.236 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134857 ave 134857 max 134857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134857 Ave neighs/atom = 1162.56 Neighbor list builds = 97 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 : 1237271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237271 -19.710268 -19.710268 -14.860053 -5.1619067 3.1244623 -42.542714 -19.710268 0 1237300 -19.711519 -19.711519 0.63053274 0.5749106 0.80836891 0.50831871 -19.711519 0 1237400 -19.711654 -19.711654 -0.076079393 0.15086602 -0.28047024 -0.098633955 -19.711654 0 1237500 -19.711666 -19.711666 0.058929075 0.021008158 0.10862823 0.04715084 -19.711666 0 1237600 -19.711666 -19.711666 0.031630766 0.017893279 0.086422947 -0.009423926 -19.711666 0 1237700 -19.711666 -19.711666 -0.066901502 -0.079406556 -0.023465043 -0.097832907 -19.711666 0 1237800 -19.711666 -19.711666 0.0010555566 0.0063420182 0.00086641414 -0.0040417625 -19.711666 0 1237900 -19.711666 -19.711666 0.011216625 0.0073470937 0.014334436 0.011968347 -19.711666 0 1238000 -19.711666 -19.711666 0.0059768762 0.0048391296 0.0022466555 0.010844844 -19.711666 0 1238100 -19.711666 -19.711666 -0.0005077753 0.00020124765 -0.00064457639 -0.0010799972 -19.711666 0 1238200 -19.711666 -19.711666 -0.0021856775 -0.00055033686 -0.0038429769 -0.0021637186 -19.711666 0 1238300 -19.711666 -19.711666 2.2704459e-05 -5.5711386e-05 0.00011559919 8.2255771e-06 -19.711666 0 1238328 -19.711666 -19.711666 -9.6273617e-08 1.9621679e-07 -5.7773123e-07 9.2693597e-08 -19.711666 0 Loop time of 16.0358 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7102683064 -19.7116663065 -19.7116663065 Force two-norm initial, final = 0.183487 1.27965e-07 Force max component initial, final = 0.178529 2.75627e-08 Final line search alpha, max atom move = 0.5 1.37814e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.531 | 15.531 | 15.531 | 0.0 | 96.85 Neigh | 0.17089 | 0.17089 | 0.17089 | 0.0 | 1.07 Comm | 0.094561 | 0.094561 | 0.094561 | 0.0 | 0.59 Output | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.00 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.01 Other | | 0.2378 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14005 ave 14005 max 14005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134957 ave 134957 max 134957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134957 Ave neighs/atom = 1163.42 Neighbor list builds = 89 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238328 -19.721568 -19.721568 -11.820861 -7.4255897 5.0532395 -33.090233 -19.721568 0 1238400 -19.722414 -19.722414 -0.084196017 0.84253162 -0.95454289 -0.14057678 -19.722414 0 1238500 -19.722438 -19.722438 -0.16300336 -0.014808094 0.026679797 -0.50088179 -19.722438 0 1238600 -19.722439 -19.722439 0.09664699 0.18593206 0.2186046 -0.11459569 -19.722439 0 1238700 -19.722439 -19.722439 -0.00026443457 -0.0037248832 -0.0028924542 0.0058240337 -19.722439 0 1238800 -19.722439 -19.722439 -0.030004815 -0.062227817 -0.053464621 0.025677993 -19.722439 0 1238900 -19.722439 -19.722439 -0.0017318744 -0.0039180466 -0.0031844653 0.0019068887 -19.722439 0 1239000 -19.722439 -19.722439 -0.0020007273 -0.0027635746 -0.0015619238 -0.0016766833 -19.722439 0 1239100 -19.722439 -19.722439 -0.00018851971 -2.4645008e-05 -0.00066456172 0.00012364761 -19.722439 0 1239200 -19.722439 -19.722439 -2.1037228e-05 4.8901961e-05 -9.9990313e-06 -0.00010201461 -19.722439 0 1239300 -19.722439 -19.722439 -4.2488188e-05 7.108433e-06 8.4895596e-05 -0.00021946859 -19.722439 0 1239394 -19.722439 -19.722439 2.5956998e-09 2.3528251e-09 2.8285176e-08 -2.2850902e-08 -19.722439 0 Loop time of 16.0446 on 1 procs for 1066 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 = -19.721567829 -19.7224393097 -19.7224393097 Force two-norm initial, final = 0.146363 5.49357e-09 Force max component initial, final = 0.138793 1.24579e-09 Final line search alpha, max atom move = 0.5 6.22894e-10 Iterations, force evaluations = 1066 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.629 | 15.629 | 15.629 | 0.0 | 97.41 Neigh | 0.085459 | 0.085459 | 0.085459 | 0.0 | 0.53 Comm | 0.090396 | 0.090396 | 0.090396 | 0.0 | 0.56 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.01 Other | | 0.2381 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135014 ave 135014 max 135014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135014 Ave neighs/atom = 1163.91 Neighbor list builds = 45 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239394 -19.72836 -19.72836 -7.0576582 -9.2179998 7.3359621 -19.290937 -19.72836 0 1239400 -19.728581 -19.728581 -6.6106794 -10.843317 -5.864024 -3.1246967 -19.728581 0 1239500 -19.728689 -19.728689 -0.66261285 -0.70136707 -0.5402162 -0.74625527 -19.728689 0 1239600 -19.728694 -19.728694 0.0059982976 -0.15226062 0.4144413 -0.24418579 -19.728694 0 1239700 -19.728696 -19.728696 -0.14442547 -0.33901382 0.043782908 -0.13804551 -19.728696 0 1239800 -19.728703 -19.728703 -0.13907549 -0.11599514 -0.13505742 -0.1661739 -19.728703 0 1239900 -19.728703 -19.728703 0.001753299 -0.04448268 0.04780526 0.0019373167 -19.728703 0 1240000 -19.728703 -19.728703 -0.010209122 -0.063026652 0.028301416 0.0040978693 -19.728703 0 1240100 -19.728704 -19.728704 -0.055178011 -0.087777449 -0.058105302 -0.019651284 -19.728704 0 1240200 -19.728704 -19.728704 0.00062525646 0.00029568629 0.00026990925 0.0013101739 -19.728704 0 1240300 -19.728704 -19.728704 -0.0012583181 -0.0023097036 -0.0018431567 0.00037790614 -19.728704 0 1240400 -19.728704 -19.728704 -8.9828307e-07 8.0814316e-06 -3.9367182e-06 -6.8395626e-06 -19.728704 0 1240500 -19.728704 -19.728704 -4.6953683e-07 -6.1299159e-07 -3.5280229e-07 -4.4281662e-07 -19.728704 0 1240531 -19.728704 -19.728704 -3.4750543e-07 1.7803007e-07 -3.610423e-07 -8.5950405e-07 -19.728704 0 Loop time of 17.0897 on 1 procs for 1137 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7283598834 -19.7287035901 -19.7287035901 Force two-norm initial, final = 0.0963347 4.07139e-09 Force max component initial, final = 0.0808839 3.60397e-09 Final line search alpha, max atom move = 1 3.60397e-09 Iterations, force evaluations = 1137 2271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.701 | 16.701 | 16.701 | 0.0 | 97.72 Neigh | 0.038237 | 0.038237 | 0.038237 | 0.0 | 0.22 Comm | 0.092932 | 0.092932 | 0.092932 | 0.0 | 0.54 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.0012195 | 0.0012195 | 0.0012195 | 0.0 | 0.01 Other | | 0.2562 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135046 ave 135046 max 135046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135046 Ave neighs/atom = 1164.19 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240531 -19.729843 -19.729843 -1.416807 -10.241703 9.4328575 -3.4415756 -19.729843 0 1240600 -19.729914 -19.729914 0.12435328 0.64306189 -0.037540586 -0.23246148 -19.729914 0 1240700 -19.729917 -19.729917 0.036396882 0.18712418 0.061793219 -0.13972675 -19.729917 0 1240800 -19.729918 -19.729918 0.18652156 0.27099978 0.31234259 -0.023777711 -19.729918 0 1240900 -19.729919 -19.729919 -0.0039569082 -0.016184753 0.00036923043 0.0039447983 -19.729919 0 1240977 -19.72992 -19.72992 0.00017850311 0.00069208839 -0.00063512143 0.00047854238 -19.72992 0 Loop time of 6.73833 on 1 procs for 446 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7298427789 -19.7299196196 -19.7299196196 Force two-norm initial, final = 0.0606541 7.49279e-06 Force max component initial, final = 0.0429329 2.90166e-06 Final line search alpha, max atom move = 1 2.90166e-06 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5734 | 6.5734 | 6.5734 | 0.0 | 97.55 Neigh | 0.026918 | 0.026918 | 0.026918 | 0.0 | 0.40 Comm | 0.037166 | 0.037166 | 0.037166 | 0.0 | 0.55 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.00 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.01 Other | | 0.1003 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134991 ave 134991 max 134991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134991 Ave neighs/atom = 1163.72 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 : 1240977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240977 -19.726658 -19.726658 3.7317743 -10.329357 10.744194 10.780486 -19.726658 0 1241000 -19.726765 -19.726765 0.52381528 -1.1723513 0.84968823 1.8941089 -19.726765 0 1241100 -19.726779 -19.726779 -0.18693227 -0.26636119 -0.18681237 -0.10762324 -19.726779 0 1241200 -19.726779 -19.726779 0.025390733 -0.053081568 -0.025792569 0.15504634 -19.726779 0 1241300 -19.726779 -19.726779 0.0040326718 -0.018375877 0.0072589283 0.023214964 -19.726779 0 1241400 -19.72678 -19.72678 0.0055242629 0.0073452437 0.0097240845 -0.00049653963 -19.72678 0 1241500 -19.72678 -19.72678 -0.0056795136 -0.0077801344 -0.0051595251 -0.0040988814 -19.72678 0 1241600 -19.72678 -19.72678 0.00073392996 0.0010637937 0.00052473544 0.00061326071 -19.72678 0 1241659 -19.72678 -19.72678 -0.00038033307 -0.00054796266 -0.00012640648 -0.00046663006 -19.72678 0 Loop time of 10.2734 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7266580133 -19.7267795122 -19.7267795122 Force two-norm initial, final = 0.0778351 3.06565e-06 Force max component initial, final = 0.0451896 2.29771e-06 Final line search alpha, max atom move = 1 2.29771e-06 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.036 | 10.036 | 10.036 | 0.0 | 97.69 Neigh | 0.026916 | 0.026916 | 0.026916 | 0.0 | 0.26 Comm | 0.05637 | 0.05637 | 0.05637 | 0.0 | 0.55 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.01 Other | | 0.153 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135084 ave 135084 max 135084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135084 Ave neighs/atom = 1164.52 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 : 1241659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241659 -19.720472 -19.720472 7.34065 -9.6013881 10.992252 20.631086 -19.720472 0 1241700 -19.720755 -19.720755 -0.95000093 -3.4919406 -0.23677826 0.87871606 -19.720755 0 1241800 -19.720771 -19.720771 0.21894698 0.32130172 0.094789216 0.24075001 -19.720771 0 1241900 -19.720771 -19.720771 -0.037091226 -0.076245584 0.008316294 -0.043344388 -19.720771 0 1242000 -19.720771 -19.720771 0.0008802958 0.012079465 0.050690655 -0.060129232 -19.720771 0 1242100 -19.720771 -19.720771 0.0023597368 0.0028645318 0.0024495174 0.001765161 -19.720771 0 1242200 -19.720771 -19.720771 0.00017807292 0.00025757022 0.00020304621 7.3602342e-05 -19.720771 0 1242300 -19.720771 -19.720771 6.1850377e-05 0.00011732595 0.00013353222 -6.530704e-05 -19.720771 0 1242309 -19.720771 -19.720771 -0.0005719531 -0.0011636861 -0.00081673502 0.00026456179 -19.720771 0 Loop time of 9.79858 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7204720844 -19.7207712485 -19.7207712485 Force two-norm initial, final = 0.107339 6.09453e-06 Force max component initial, final = 0.08649 4.88045e-06 Final line search alpha, max atom move = 1 4.88045e-06 Iterations, force evaluations = 650 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5353 | 9.5353 | 9.5353 | 0.0 | 97.31 Neigh | 0.062026 | 0.062026 | 0.062026 | 0.0 | 0.63 Comm | 0.055282 | 0.055282 | 0.055282 | 0.0 | 0.56 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.00 Modify | 0.00068617 | 0.00068617 | 0.00068617 | 0.0 | 0.01 Other | | 0.145 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135037 ave 135037 max 135037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135037 Ave neighs/atom = 1164.11 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 : 1242309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242309 -19.713063 -19.713063 9.0839401 -8.3850582 10.293349 25.34353 -19.713063 0 1242400 -19.713478 -19.713478 -0.33189427 -0.20916037 -0.066254349 -0.7202681 -19.713478 0 1242500 -19.713483 -19.713483 -0.017079452 -0.041931811 -0.020128708 0.010822163 -19.713483 0 1242600 -19.713483 -19.713483 -0.018578716 -0.017131555 -0.032786669 -0.0058179245 -19.713483 0 1242700 -19.713483 -19.713483 0.0019132988 0.0014146693 0.0040590299 0.00026619722 -19.713483 0 1242800 -19.713483 -19.713483 0.0026383454 0.018303425 -0.0064789098 -0.0039094784 -19.713483 0 1242900 -19.713483 -19.713483 0.0001782162 0.00045060167 -0.00080960832 0.00089365524 -19.713483 0 1243000 -19.713483 -19.713483 6.7567203e-05 -0.00016961665 0.0003396173 3.2700964e-05 -19.713483 0 1243100 -19.713483 -19.713483 8.108591e-05 2.9703234e-05 0.00014297917 7.057533e-05 -19.713483 0 1243200 -19.713483 -19.713483 1.7836744e-08 -1.0785505e-07 -1.6436428e-07 3.2572956e-07 -19.713483 0 1243300 -19.713483 -19.713483 1.9624248e-09 9.681388e-10 3.2579207e-09 1.6612147e-09 -19.713483 0 1243317 -19.713483 -19.713483 -8.7419381e-10 -1.2302718e-09 1.47336e-09 -2.8656696e-09 -19.713483 0 Loop time of 15.1829 on 1 procs for 1008 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7130626822 -19.7134829459 -19.7134829459 Force two-norm initial, final = 0.121734 1.45178e-11 Force max component initial, final = 0.106267 1.20152e-11 Final line search alpha, max atom move = 1 1.20152e-11 Iterations, force evaluations = 1008 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.791 | 14.791 | 14.791 | 0.0 | 97.42 Neigh | 0.080556 | 0.080556 | 0.080556 | 0.0 | 0.53 Comm | 0.084989 | 0.084989 | 0.084989 | 0.0 | 0.56 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.01 Other | | 0.2254 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134977 ave 134977 max 134977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134977 Ave neighs/atom = 1163.59 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243317 -19.705743 -19.705743 9.2235282 -6.9671503 8.9779917 25.659743 -19.705743 0 1243400 -19.706163 -19.706163 1.6318977 2.034233 2.1108134 0.75064659 -19.706163 0 1243500 -19.706167 -19.706167 -0.00089479325 -0.008064277 -0.0050952027 0.0104751 -19.706167 0 1243600 -19.706167 -19.706167 -0.041245319 -0.049016426 -0.048591741 -0.02612779 -19.706167 0 1243700 -19.706167 -19.706167 0.002780583 0.0032013273 -0.0071003969 0.012240819 -19.706167 0 1243800 -19.706167 -19.706167 0.0085989876 0.019597257 0.015560688 -0.0093609826 -19.706167 0 1243900 -19.706167 -19.706167 -0.023816195 -0.031170794 -0.020308171 -0.01996962 -19.706167 0 1244000 -19.706167 -19.706167 0.0029003989 0.00042754845 0.003739471 0.0045341771 -19.706167 0 1244100 -19.706167 -19.706167 -3.0182144e-05 -7.8542329e-05 -4.722137e-05 3.5217266e-05 -19.706167 0 1244200 -19.706167 -19.706167 -0.00023023756 -0.00022064616 -0.00015410588 -0.00031596066 -19.706167 0 1244300 -19.706167 -19.706167 -6.8590525e-07 8.6457524e-07 5.8015328e-07 -3.5024443e-06 -19.706167 0 1244400 -19.706167 -19.706167 -8.3859904e-09 -3.0422136e-08 -2.2471731e-08 2.7735895e-08 -19.706167 0 1244500 -19.706167 -19.706167 -4.0132732e-08 -4.3860694e-08 -4.680279e-08 -2.9734712e-08 -19.706167 0 1244582 -19.706167 -19.706167 -7.427617e-10 -5.2877874e-09 -1.6352231e-09 4.6947254e-09 -19.706167 0 Loop time of 19.0048 on 1 procs for 1265 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7057434823 -19.7061666047 -19.7061666047 Force two-norm initial, final = 0.119524 3.57452e-11 Force max component initial, final = 0.107619 2.21861e-11 Final line search alpha, max atom move = 1 2.21861e-11 Iterations, force evaluations = 1265 2525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.551 | 18.551 | 18.551 | 0.0 | 97.61 Neigh | 0.064924 | 0.064924 | 0.064924 | 0.0 | 0.34 Comm | 0.10458 | 0.10458 | 0.10458 | 0.0 | 0.55 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.0013776 | 0.0013776 | 0.0013776 | 0.0 | 0.01 Other | | 0.2825 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134893 ave 134893 max 134893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134893 Ave neighs/atom = 1162.87 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244582 -19.699302 -19.699302 8.2603995 -5.5197906 7.3005249 23.000464 -19.699302 0 1244600 -19.699581 -19.699581 -4.5825368 -8.9578314 -8.3993657 3.6095866 -19.699581 0 1244700 -19.69964 -19.69964 0.37677221 0.50453045 0.23095233 0.39483385 -19.69964 0 1244800 -19.699641 -19.699641 0.043132446 0.020720658 0.041261254 0.067415427 -19.699641 0 1244900 -19.699641 -19.699641 -0.01712271 -0.0099196046 -0.058498709 0.017050185 -19.699641 0 1245000 -19.699641 -19.699641 0.0027028774 0.0045511007 0.0027732391 0.00078429258 -19.699641 0 1245100 -19.699641 -19.699641 -0.0016134804 -0.002536167 -0.0055786876 0.0032744135 -19.699641 0 1245200 -19.699641 -19.699641 -0.00060601951 5.7135299e-05 -0.00073303734 -0.0011421565 -19.699641 0 1245291 -19.699641 -19.699641 5.7699415e-07 4.9007126e-05 -6.1975621e-05 1.4699478e-05 -19.699641 0 Loop time of 10.6861 on 1 procs for 709 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 = -19.6993016918 -19.6996414737 -19.6996414737 Force two-norm initial, final = 0.105498 6.92747e-07 Force max component initial, final = 0.0964909 2.60046e-07 Final line search alpha, max atom move = 0.5 1.30023e-07 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.405 | 10.405 | 10.405 | 0.0 | 97.37 Neigh | 0.061073 | 0.061073 | 0.061073 | 0.0 | 0.57 Comm | 0.060425 | 0.060425 | 0.060425 | 0.0 | 0.57 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.01 Other | | 0.1588 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134794 ave 134794 max 134794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134794 Ave neighs/atom = 1162.02 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 : 1245291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245291 -19.694162 -19.694162 6.6444731 -4.1425118 5.5191873 18.556744 -19.694162 0 1245300 -19.694317 -19.694317 0.38366304 1.9272367 0.17253078 -0.94877837 -19.694317 0 1245400 -19.694384 -19.694384 0.10243957 0.13430341 0.054088035 0.11892727 -19.694384 0 1245500 -19.694385 -19.694385 0.045752896 0.054774219 0.04759648 0.03488799 -19.694385 0 1245600 -19.694385 -19.694385 0.093720743 0.08060189 0.1397547 0.060805642 -19.694385 0 1245700 -19.694386 -19.694386 -0.092567764 -0.11488204 -0.077818016 -0.085003234 -19.694386 0 1245800 -19.694387 -19.694387 -0.024380359 -0.014022354 -0.029490343 -0.029628381 -19.694387 0 1245900 -19.694387 -19.694387 -0.022117649 -0.016222781 -0.019193129 -0.030937038 -19.694387 0 1246000 -19.694387 -19.694387 -0.0011374962 0.00035175211 -0.0027803909 -0.00098384972 -19.694387 0 1246100 -19.694387 -19.694387 0.0015082764 0.009617518 0.0058421288 -0.010934817 -19.694387 0 1246200 -19.694387 -19.694387 -0.0020874205 -0.0054204458 -0.0051614929 0.0043196773 -19.694387 0 1246300 -19.694387 -19.694387 0.003241727 0.0060876018 0.0057984742 -0.0021608951 -19.694387 0 1246400 -19.694387 -19.694387 0.0022352153 0.0042538532 0.0029262107 -0.00047441797 -19.694387 0 1246500 -19.694387 -19.694387 -0.00084263384 -0.00056502631 -0.00050726364 -0.0014556116 -19.694387 0 1246600 -19.694387 -19.694387 -1.8539648e-05 -0.00038812971 -0.00047215424 0.000804665 -19.694387 0 1246700 -19.694387 -19.694387 2.1575794e-05 -0.00039524938 0.0002805774 0.00017939936 -19.694387 0 1246800 -19.694387 -19.694387 1.5283971e-05 2.0706372e-05 3.0923975e-05 -5.7784349e-06 -19.694387 0 1246900 -19.694387 -19.694387 6.6273442e-06 1.428706e-05 8.8168763e-06 -3.2219038e-06 -19.694387 0 1247000 -19.694387 -19.694387 2.0950293e-06 1.5285711e-05 -7.8279138e-06 -1.1727093e-06 -19.694387 0 1247021 -19.694387 -19.694387 -1.4992784e-06 -1.9947876e-07 -4.2060514e-06 -9.230508e-08 -19.694387 0 Loop time of 25.9203 on 1 procs for 1730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6941621319 -19.6943865304 -19.6943865304 Force two-norm initial, final = 0.0844189 2.32469e-08 Force max component initial, final = 0.0778671 1.76521e-08 Final line search alpha, max atom move = 1 1.76521e-08 Iterations, force evaluations = 1730 3456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.358 | 25.358 | 25.358 | 0.0 | 97.83 Neigh | 0.030485 | 0.030485 | 0.030485 | 0.0 | 0.12 Comm | 0.14122 | 0.14122 | 0.14122 | 0.0 | 0.54 Output | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.00 Modify | 0.0018926 | 0.0018926 | 0.0018926 | 0.0 | 0.01 Other | | 0.3884 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134762 ave 134762 max 134762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134762 Ave neighs/atom = 1161.74 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 : 1247021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247021 -19.690541 -19.690541 4.7190726 -2.7809134 3.7772175 13.160914 -19.690541 0 1247100 -19.690657 -19.690657 0.025953879 0.050400837 0.015806496 0.011654303 -19.690657 0 1247200 -19.690658 -19.690658 0.013103722 0.016476745 0.0094507142 0.013383707 -19.690658 0 1247300 -19.690658 -19.690658 -0.0017039808 -0.0020286015 -0.0025537995 -0.00052954137 -19.690658 0 1247400 -19.690658 -19.690658 0.00014119592 -0.00013562635 3.8386754e-05 0.00052082735 -19.690658 0 1247500 -19.690658 -19.690658 -0.00017176662 -0.00038277863 -0.00010580259 -2.6718642e-05 -19.690658 0 1247600 -19.690658 -19.690658 -0.00010171323 6.3362755e-05 4.0919392e-06 -0.00037259437 -19.690658 0 1247700 -19.690658 -19.690658 5.9476466e-05 0.000133179 2.8682357e-05 1.6568044e-05 -19.690658 0 1247735 -19.690658 -19.690658 -7.1838821e-07 2.9877038e-07 -5.904946e-07 -1.8634404e-06 -19.690658 0 Loop time of 10.6981 on 1 procs for 714 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 = -19.6905410969 -19.6906581715 -19.6906581715 Force two-norm initial, final = 0.0596157 5.07148e-08 Force max component initial, final = 0.0552361 1.01729e-08 Final line search alpha, max atom move = 0.5 5.08645e-09 Iterations, force evaluations = 714 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.439 | 10.439 | 10.439 | 0.0 | 97.57 Neigh | 0.038008 | 0.038008 | 0.038008 | 0.0 | 0.36 Comm | 0.059607 | 0.059607 | 0.059607 | 0.0 | 0.56 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.01 Other | | 0.1608 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 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 : 1247735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247735 -19.688541 -19.688541 2.6346848 -1.4687712 2.0573621 7.3154634 -19.688541 0 1247800 -19.688581 -19.688581 -0.4824413 -0.38662499 -0.95333526 -0.10736365 -19.688581 0 1247900 -19.688582 -19.688582 0.010947661 0.058209243 -0.033474357 0.0081080973 -19.688582 0 1248000 -19.688582 -19.688582 0.067864326 0.11846775 0.032773644 0.052351585 -19.688582 0 1248100 -19.688582 -19.688582 -0.080882953 -0.082002187 -0.085320759 -0.075325912 -19.688582 0 1248200 -19.688582 -19.688582 0.0032939227 0.00029900057 0.0037487715 0.005833996 -19.688582 0 1248300 -19.688582 -19.688582 -0.00014203611 0.0010167951 -0.00021889835 -0.0012240051 -19.688582 0 1248343 -19.688582 -19.688582 -0.00022684621 -0.00025843068 -0.00014198691 -0.00028012106 -19.688582 0 Loop time of 9.11351 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6885406793 -19.6885822468 -19.6885822468 Force two-norm initial, final = 0.0331041 1.81882e-06 Force max component initial, final = 0.0307072 1.17582e-06 Final line search alpha, max atom move = 1 1.17582e-06 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9026 | 8.9026 | 8.9026 | 0.0 | 97.69 Neigh | 0.022667 | 0.022667 | 0.022667 | 0.0 | 0.25 Comm | 0.050212 | 0.050212 | 0.050212 | 0.0 | 0.55 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.01 Other | | 0.1371 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134717 ave 134717 max 134717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134717 Ave neighs/atom = 1161.35 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 : 1248343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248343 -19.688202 -19.688202 0.47781047 -0.26401516 0.38279103 1.3146555 -19.688202 0 1248400 -19.68821 -19.68821 -0.014629433 -0.0033217457 -0.0085702345 -0.031996317 -19.68821 0 1248500 -19.68821 -19.68821 0.0093541891 0.01526935 0.033769721 -0.020976504 -19.68821 0 1248600 -19.68821 -19.68821 0.035726679 0.043239459 0.015499659 0.048440919 -19.68821 0 1248700 -19.68821 -19.68821 -0.00099604273 -0.0020598087 -0.00079223973 -0.00013607975 -19.68821 0 1248800 -19.68821 -19.68821 -0.010814178 0.038178374 -0.053317379 -0.017303528 -19.68821 0 1248900 -19.68821 -19.68821 -0.001351077 -0.0075650734 0.0085979549 -0.0050861125 -19.68821 0 1249000 -19.68821 -19.68821 -8.5598529e-05 0.0021286873 -0.00020259883 -0.002182884 -19.68821 0 1249049 -19.68821 -19.68821 -1.8441979e-08 -1.1211587e-07 -6.8164346e-07 7.3843339e-07 -19.68821 0 Loop time of 10.5778 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6882018512 -19.6882103622 -19.6882103622 Force two-norm initial, final = 0.00651133 2.28088e-07 Force max component initial, final = 0.0055188 5.04464e-08 Final line search alpha, max atom move = 0.5 2.52232e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.349 | 10.349 | 10.349 | 0.0 | 97.83 Neigh | 0.011471 | 0.011471 | 0.011471 | 0.0 | 0.11 Comm | 0.057569 | 0.057569 | 0.057569 | 0.0 | 0.54 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.00 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.01 Other | | 0.159 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134724 ave 134724 max 134724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134724 Ave neighs/atom = 1161.41 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 : 1249049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249049 -19.68953 -19.68953 -1.5771667 0.97288155 -1.2262408 -4.4781408 -19.68953 0 1249100 -19.68955 -19.68955 -0.39866273 -0.503592 -0.39256204 -0.29983414 -19.68955 0 1249200 -19.689551 -19.689551 -0.038421896 -0.027432389 0.0048396946 -0.092672992 -19.689551 0 1249300 -19.689551 -19.689551 0.00019900394 0.0010794495 0.00076568559 -0.0012481233 -19.689551 0 1249400 -19.689551 -19.689551 -0.00066358481 -0.00097237859 -0.00041463683 -0.00060373901 -19.689551 0 1249500 -19.689551 -19.689551 -3.30694e-05 -6.182117e-05 -0.00012094653 8.3559503e-05 -19.689551 0 1249600 -19.689551 -19.689551 -3.45636e-06 9.413381e-07 -5.3047989e-06 -6.0056193e-06 -19.689551 0 1249700 -19.689551 -19.689551 5.4756546e-07 3.2781107e-07 8.9673801e-07 4.1814732e-07 -19.689551 0 1249762 -19.689551 -19.689551 -8.6103537e-10 8.9202891e-09 9.7658669e-09 -2.1269262e-08 -19.689551 0 Loop time of 10.6566 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6895303784 -19.6895512998 -19.6895512998 Force two-norm initial, final = 0.0203946 1.9571e-10 Force max component initial, final = 0.0187991 8.92882e-11 Final line search alpha, max atom move = 0.5 4.46441e-11 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.421 | 10.421 | 10.421 | 0.0 | 97.79 Neigh | 0.015473 | 0.015473 | 0.015473 | 0.0 | 0.15 Comm | 0.058332 | 0.058332 | 0.058332 | 0.0 | 0.55 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.01 Other | | 0.1608 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134727 ave 134727 max 134727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134727 Ave neighs/atom = 1161.44 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 : 1249762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249762 -19.692497 -19.692497 -3.5914954 2.1517183 -2.8036967 -10.122508 -19.692497 0 1249800 -19.692569 -19.692569 -0.026152378 0.0012341195 0.022800365 -0.10249162 -19.692569 0 1249900 -19.692573 -19.692573 -0.030039027 -0.079314863 0.12443118 -0.1352334 -19.692573 0 1250000 -19.692574 -19.692574 0.016552956 -0.044093783 0.065184856 0.028567796 -19.692574 0 1250100 -19.692574 -19.692574 0.00040440858 -0.00018135489 0.0013414826 5.3098062e-05 -19.692574 0 1250200 -19.692574 -19.692574 -0.00011599643 -0.00010724508 -0.00013005799 -0.00011068623 -19.692574 0 1250243 -19.692574 -19.692574 -2.5620663e-05 1.7248878e-05 -7.4182535e-06 -8.6692614e-05 -19.692574 0 Loop time of 7.2212 on 1 procs for 481 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6924974612 -19.6925739107 -19.6925739107 Force two-norm initial, final = 0.0457741 4.74558e-07 Force max component initial, final = 0.0424918 3.6392e-07 Final line search alpha, max atom move = 1 3.6392e-07 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0432 | 7.0432 | 7.0432 | 0.0 | 97.54 Neigh | 0.028688 | 0.028688 | 0.028688 | 0.0 | 0.40 Comm | 0.0403 | 0.0403 | 0.0403 | 0.0 | 0.56 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.01 Other | | 0.1083 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134695 ave 134695 max 134695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134695 Ave neighs/atom = 1161.16 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250243 -19.697023 -19.697023 -5.4242702 3.2999226 -4.3565118 -15.216221 -19.697023 0 1250300 -19.697184 -19.697184 0.035189793 0.074029851 0.091317178 -0.059777649 -19.697184 0 1250400 -19.69719 -19.69719 0.022198752 -0.061653007 0.061456059 0.066793204 -19.69719 0 1250500 -19.69719 -19.69719 0.0039674119 -0.016648351 0.023143453 0.0054071334 -19.69719 0 1250600 -19.69719 -19.69719 -0.011740158 -0.0021264153 -0.061487807 0.028393748 -19.69719 0 1250700 -19.69719 -19.69719 -0.0045441063 -0.017662356 -0.0088639939 0.012894031 -19.69719 0 1250800 -19.69719 -19.69719 0.010009955 0.0068087549 0.01004295 0.013178159 -19.69719 0 1250900 -19.69719 -19.69719 0.0042295781 0.010090335 0.0094869027 -0.0068885037 -19.69719 0 1251000 -19.69719 -19.69719 -0.00097438618 -0.0022941394 -0.00075642601 0.00012740692 -19.69719 0 1251083 -19.69719 -19.69719 -7.8748483e-08 -1.1934653e-05 7.9166639e-06 3.7817438e-06 -19.69719 0 Loop time of 12.5815 on 1 procs for 840 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.697023499 -19.6971899471 -19.6971899471 Force two-norm initial, final = 0.068956 1.8365e-07 Force max component initial, final = 0.0638668 5.00821e-08 Final line search alpha, max atom move = 0.5 2.5041e-08 Iterations, force evaluations = 840 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.288 | 12.288 | 12.288 | 0.0 | 97.66 Neigh | 0.035826 | 0.035826 | 0.035826 | 0.0 | 0.28 Comm | 0.069216 | 0.069216 | 0.069216 | 0.0 | 0.55 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.01 Other | | 0.1876 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134778 ave 134778 max 134778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134778 Ave neighs/atom = 1161.88 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 : 1251083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251083 -19.702936 -19.702936 -6.9677986 4.504526 -5.8922543 -19.515668 -19.702936 0 1251100 -19.703163 -19.703163 -2.2537454 -4.98076 3.0669161 -4.8473923 -19.703163 0 1251200 -19.703208 -19.703208 -0.21729759 -0.0019289311 -0.23336419 -0.41659965 -19.703208 0 1251300 -19.703209 -19.703209 0.11895068 0.099955312 0.052833004 0.20406374 -19.703209 0 1251400 -19.703209 -19.703209 -0.0028713435 0.052151933 -0.0026189915 -0.058146973 -19.703209 0 1251500 -19.70321 -19.70321 -0.045644015 -0.032434667 -0.071325733 -0.033171645 -19.70321 0 1251600 -19.70321 -19.70321 -0.00059548762 0.00050263408 -0.00054950516 -0.0017395918 -19.70321 0 1251700 -19.70321 -19.70321 -0.00012096121 0.00060329675 -0.00085127859 -0.0001149018 -19.70321 0 1251789 -19.70321 -19.70321 -6.6519334e-08 -2.7320192e-06 2.1792385e-06 3.5322274e-07 -19.70321 0 Loop time of 10.6905 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7029362839 -19.7032097918 -19.7032097918 Force two-norm initial, final = 0.0889944 1.65365e-07 Force max component initial, final = 0.0818987 3.16851e-08 Final line search alpha, max atom move = 0.5 1.58425e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.412 | 10.412 | 10.412 | 0.0 | 97.40 Neigh | 0.056932 | 0.056932 | 0.056932 | 0.0 | 0.53 Comm | 0.060978 | 0.060978 | 0.060978 | 0.0 | 0.57 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.01 Other | | 0.159 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134752 ave 134752 max 134752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134752 Ave neighs/atom = 1161.66 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 : 1251789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251789 -19.709899 -19.709899 -8.0340984 5.7305966 -7.3594321 -22.47346 -19.709899 0 1251800 -19.710177 -19.710177 6.2022406 -1.149343 0.71283817 19.043227 -19.710177 0 1251900 -19.710256 -19.710256 0.52529218 -0.43279692 0.96614381 1.0425296 -19.710256 0 1252000 -19.710266 -19.710266 -0.22270614 -0.35840604 -0.27448103 -0.035231353 -19.710266 0 1252100 -19.710267 -19.710267 -0.033666126 0.023973655 -0.14303284 0.018060809 -19.710267 0 1252200 -19.710267 -19.710267 -0.021776294 -0.051073584 0.008061868 -0.022317166 -19.710267 0 1252300 -19.710267 -19.710267 0.027778726 0.041426495 0.013246963 0.028662721 -19.710267 0 1252400 -19.710267 -19.710267 -0.03072439 -0.023266739 -0.036381718 -0.032524711 -19.710267 0 1252500 -19.710267 -19.710267 -0.001145299 -0.011173706 -0.0041462511 0.01188406 -19.710267 0 1252600 -19.710267 -19.710267 0.003607172 0.011943655 0.0040961962 -0.0052183357 -19.710267 0 1252700 -19.710267 -19.710267 -0.00087874452 -0.0014353853 -0.00077766366 -0.00042318465 -19.710267 0 1252800 -19.710267 -19.710267 0.00044086709 -4.9362012e-06 0.00045201685 0.00087552061 -19.710267 0 1252853 -19.710267 -19.710267 -2.5101002e-05 -7.2531217e-05 -1.1536751e-05 8.7649604e-06 -19.710267 0 Loop time of 15.9607 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7098994989 -19.7102671427 -19.7102671427 Force two-norm initial, final = 0.103671 4.72794e-07 Force max component initial, final = 0.0942905 3.04205e-07 Final line search alpha, max atom move = 0.5 1.52102e-07 Iterations, force evaluations = 1064 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.566 | 15.566 | 15.566 | 0.0 | 97.53 Neigh | 0.064049 | 0.064049 | 0.064049 | 0.0 | 0.40 Comm | 0.088649 | 0.088649 | 0.088649 | 0.0 | 0.56 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.00 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.01 Other | | 0.24 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134822 ave 134822 max 134822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134822 Ave neighs/atom = 1162.26 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1252853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252853 -19.717301 -19.717301 -8.3842953 6.9443767 -8.674381 -23.422882 -19.717301 0 1252900 -19.717684 -19.717684 0.23042697 0.36130867 0.010504942 0.3194673 -19.717684 0 1253000 -19.717706 -19.717706 -0.15389519 -0.3034698 -0.13181034 -0.02640542 -19.717706 0 1253100 -19.717706 -19.717706 -0.076073388 -0.12550928 -0.013203884 -0.089506999 -19.717706 0 1253200 -19.717706 -19.717706 0.035666398 0.012525377 0.037105961 0.057367857 -19.717706 0 1253300 -19.717706 -19.717706 0.002663922 0.0025100478 0.002800993 0.0026807252 -19.717706 0 1253400 -19.717706 -19.717706 -0.00011562348 -0.0003178505 -0.00037122967 0.00034220973 -19.717706 0 1253500 -19.717706 -19.717706 -0.00012943563 -7.4811063e-05 -5.6768566e-05 -0.00025672725 -19.717706 0 1253559 -19.717706 -19.717706 -3.4762905e-09 6.4026322e-07 -7.1394158e-07 6.3249485e-08 -19.717706 0 Loop time of 10.6507 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7173013198 -19.7177063427 -19.7177063427 Force two-norm initial, final = 0.110373 6.423e-08 Force max component initial, final = 0.0982494 1.33828e-08 Final line search alpha, max atom move = 0.5 6.69142e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.336 | 10.336 | 10.336 | 0.0 | 97.04 Neigh | 0.093847 | 0.093847 | 0.093847 | 0.0 | 0.88 Comm | 0.061659 | 0.061659 | 0.061659 | 0.0 | 0.58 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.01 Other | | 0.1586 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134922 ave 134922 max 134922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134922 Ave neighs/atom = 1163.12 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 : 1253559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253559 -19.724125 -19.724125 -7.5374472 8.2708011 -9.7025655 -21.180577 -19.724125 0 1253600 -19.724442 -19.724442 -0.18035529 -0.8172524 0.60181061 -0.32562408 -19.724442 0 1253700 -19.724466 -19.724466 -0.024288966 0.033433562 -0.17323398 0.066933519 -19.724466 0 1253800 -19.724467 -19.724467 0.087064801 0.10908325 0.12309745 0.029013704 -19.724467 0 1253900 -19.724467 -19.724467 -0.064336571 -0.1438322 -0.0075848446 -0.041592667 -19.724467 0 1254000 -19.724467 -19.724467 -0.03400439 -0.035028391 -0.025440918 -0.041543861 -19.724467 0 1254100 -19.724467 -19.724467 -0.0029242212 0.020034285 -0.0081084753 -0.020698474 -19.724467 0 1254189 -19.724467 -19.724467 0.00011878445 8.8851031e-05 0.00015789091 0.0001096114 -19.724467 0 Loop time of 9.48729 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.724125286 -19.724467138 -19.724467138 Force two-norm initial, final = 0.105109 1.09012e-06 Force max component initial, final = 0.088821 6.62061e-07 Final line search alpha, max atom move = 1 6.62061e-07 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2346 | 9.2346 | 9.2346 | 0.0 | 97.34 Neigh | 0.05642 | 0.05642 | 0.05642 | 0.0 | 0.59 Comm | 0.053914 | 0.053914 | 0.053914 | 0.0 | 0.57 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.01 Other | | 0.1414 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134977 ave 134977 max 134977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134977 Ave neighs/atom = 1163.59 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 : 1254189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254189 -19.728892 -19.728892 -5.1488018 9.3952338 -10.229506 -14.612133 -19.728892 0 1254200 -19.72902 -19.72902 -1.5003152 3.3983295 -5.7626102 -2.1366649 -19.72902 0 1254300 -19.729076 -19.729076 0.044870243 0.093890215 0.080863471 -0.040142956 -19.729076 0 1254400 -19.729077 -19.729077 0.1140237 0.050522806 0.22729939 0.064248917 -19.729077 0 1254500 -19.729077 -19.729077 0.013733672 0.062189656 -0.058378583 0.037389943 -19.729077 0 1254600 -19.729078 -19.729078 -0.0025991452 -0.0020111201 0.0029467837 -0.0087330993 -19.729078 0 1254700 -19.729078 -19.729078 0.0090046213 0.035543398 -0.012315883 0.0037863492 -19.729078 0 1254800 -19.729078 -19.729078 -0.010848607 -0.016560572 -0.0064400109 -0.0095452384 -19.729078 0 1254900 -19.729078 -19.729078 -1.6214907e-05 -0.00010075599 2.7638236e-05 2.4473035e-05 -19.729078 0 1254918 -19.729078 -19.729078 0.00059075345 0.00070354713 0.00061064123 0.00045807198 -19.729078 0 Loop time of 10.9455 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7288920422 -19.7290778508 -19.7290778508 Force two-norm initial, final = 0.0854649 4.55279e-06 Force max component initial, final = 0.0612623 2.94855e-06 Final line search alpha, max atom move = 1 2.94855e-06 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.679 | 10.679 | 10.679 | 0.0 | 97.56 Neigh | 0.041784 | 0.041784 | 0.041784 | 0.0 | 0.38 Comm | 0.060421 | 0.060421 | 0.060421 | 0.0 | 0.55 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.01 Other | | 0.1633 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134951 ave 134951 max 134951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134951 Ave neighs/atom = 1163.37 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 : 1254918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254918 -19.729861 -19.729861 -0.85166951 10.232192 -9.9348644 -2.852336 -19.729861 0 1255000 -19.729922 -19.729922 -0.25901751 -0.47135159 -0.43908978 0.13338883 -19.729922 0 1255100 -19.729924 -19.729924 0.017145689 0.036486165 0.011292475 0.0036584267 -19.729924 0 1255200 -19.729925 -19.729925 0.0078448165 0.013541956 0.028038278 -0.018045785 -19.729925 0 1255300 -19.729925 -19.729925 -0.0051521358 -0.0093351426 -0.014442423 0.0083211582 -19.729925 0 1255400 -19.729925 -19.729925 0.0001533625 0.0043204929 -0.00066148555 -0.0031989198 -19.729925 0 1255500 -19.729925 -19.729925 -0.00036218726 0.00025213718 -0.0026175958 0.0012788968 -19.729925 0 1255573 -19.729925 -19.729925 -0.00010775361 -0.00015531798 -0.00028390592 0.00011596306 -19.729925 0 Loop time of 9.82617 on 1 procs for 655 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7298614018 -19.7299253235 -19.7299253235 Force two-norm initial, final = 0.0613873 1.44684e-06 Force max component initial, final = 0.0428927 1.19033e-06 Final line search alpha, max atom move = 1 1.19033e-06 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.604 | 9.604 | 9.604 | 0.0 | 97.74 Neigh | 0.019158 | 0.019158 | 0.019158 | 0.0 | 0.19 Comm | 0.053878 | 0.053878 | 0.053878 | 0.0 | 0.55 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.01 Other | | 0.1482 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134883 ave 134883 max 134883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134883 Ave neighs/atom = 1162.78 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 : 1255573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255573 -19.725686 -19.725686 5.0325227 10.35078 -8.7666957 13.513484 -19.725686 0 1255600 -19.725861 -19.725861 0.34070971 0.36435394 0.17033253 0.48744266 -19.725861 0 1255700 -19.725881 -19.725881 0.012150193 -0.11795656 0.064470744 0.089936397 -19.725881 0 1255800 -19.725883 -19.725883 -0.078628217 0.027950248 -0.092075292 -0.17175961 -19.725883 0 1255900 -19.725883 -19.725883 -0.01991268 0.0779825 -0.16654897 0.028828428 -19.725883 0 1256000 -19.725883 -19.725883 -0.0029389832 -0.0028051354 -0.002928896 -0.0030829181 -19.725883 0 1256100 -19.725883 -19.725883 -0.0024158122 -0.0005657922 -0.0024058334 -0.004275811 -19.725883 0 1256200 -19.725883 -19.725883 -1.2812449e-05 -1.3995657e-05 0.0003552693 -0.00037971099 -19.725883 0 1256285 -19.725883 -19.725883 -2.0810457e-07 -1.854538e-07 -2.5178268e-07 -1.8707721e-07 -19.725883 0 Loop time of 10.6849 on 1 procs for 712 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 = -19.7256855848 -19.725883321 -19.725883321 Force two-norm initial, final = 0.0814683 6.56984e-08 Force max component initial, final = 0.0566462 1.4636e-08 Final line search alpha, max atom move = 0.5 7.318e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.444 | 10.444 | 10.444 | 0.0 | 97.75 Neigh | 0.0226 | 0.0226 | 0.0226 | 0.0 | 0.21 Comm | 0.058163 | 0.058163 | 0.058163 | 0.0 | 0.54 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.01 Other | | 0.1589 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134907 ave 134907 max 134907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134907 Ave neighs/atom = 1162.99 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 : 1256285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256285 -19.716252 -19.716252 11.306513 9.4532134 -6.8866923 31.353018 -19.716252 0 1256300 -19.716804 -19.716804 -0.31149636 -1.3930832 -0.17140023 0.62999438 -19.716804 0 1256400 -19.716923 -19.716923 0.15710106 -0.32162345 0.19239374 0.60053291 -19.716923 0 1256500 -19.716936 -19.716936 0.1317174 0.75003526 -1.283091 0.92820792 -19.716936 0 1256600 -19.71694 -19.71694 0.077780725 0.14536765 0.027506065 0.060468462 -19.71694 0 1256700 -19.716941 -19.716941 -0.0018048292 0.0098447408 -0.008419571 -0.0068396574 -19.716941 0 1256800 -19.716941 -19.716941 -0.0080689299 -0.012498863 0.0013565327 -0.013064459 -19.716941 0 1256900 -19.716941 -19.716941 -0.00017889714 -8.5391911e-06 -0.00025257853 -0.0002755737 -19.716941 0 1257000 -19.716941 -19.716941 -9.6913425e-07 -2.5014256e-07 -1.1292958e-06 -1.5279644e-06 -19.716941 0 1257100 -19.716941 -19.716941 8.4920218e-07 8.9858068e-07 7.4688953e-07 9.0213634e-07 -19.716941 0 1257200 -19.716941 -19.716941 -2.587637e-08 -1.4929866e-08 -3.1735012e-08 -3.0964233e-08 -19.716941 0 1257300 -19.716941 -19.716941 1.4203063e-08 1.8797292e-08 1.1933565e-08 1.1878333e-08 -19.716941 0 1257329 -19.716941 -19.716941 2.1036381e-10 2.7131539e-10 1.3945888e-10 2.2031716e-10 -19.716941 0 Loop time of 15.6526 on 1 procs for 1044 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7162518471 -19.7169410942 -19.7169410942 Force two-norm initial, final = 0.142857 1.71583e-12 Force max component initial, final = 0.131444 1.13774e-12 Final line search alpha, max atom move = 1 1.13774e-12 Iterations, force evaluations = 1044 2087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.268 | 15.268 | 15.268 | 0.0 | 97.54 Neigh | 0.06414 | 0.06414 | 0.06414 | 0.0 | 0.41 Comm | 0.086956 | 0.086956 | 0.086956 | 0.0 | 0.56 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.01 Other | | 0.2326 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134846 ave 134846 max 134846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134846 Ave neighs/atom = 1162.47 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257329 -19.702898 -19.702898 16.494635 7.4889797 -4.743388 46.738313 -19.702898 0 1257400 -19.704228 -19.704228 0.14051528 1.6530889 1.0357306 -2.2672736 -19.704228 0 1257500 -19.704249 -19.704249 0.090538668 0.070863131 0.22959443 -0.028841558 -19.704249 0 1257600 -19.70425 -19.70425 -0.013977398 -0.0052935543 -0.044080433 0.0074417943 -19.70425 0 1257700 -19.70425 -19.70425 -0.080748766 -0.10094387 -0.15160086 0.010298431 -19.70425 0 1257800 -19.70425 -19.70425 -0.0011478304 0.0014339981 -0.0045038538 -0.00037363537 -19.70425 0 1257880 -19.70425 -19.70425 4.7332114e-05 -3.2345202e-05 5.8911015e-05 0.00011543053 -19.70425 0 Loop time of 8.32861 on 1 procs for 551 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 = -19.7028978162 -19.7042503659 -19.7042503659 Force two-norm initial, final = 0.203158 1.18171e-06 Force max component initial, final = 0.196004 4.84027e-07 Final line search alpha, max atom move = 0.5 2.42014e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0719 | 8.0719 | 8.0719 | 0.0 | 96.92 Neigh | 0.083453 | 0.083453 | 0.083453 | 0.0 | 1.00 Comm | 0.048911 | 0.048911 | 0.048911 | 0.0 | 0.59 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.00 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.01 Other | | 0.1236 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134794 ave 134794 max 134794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134794 Ave neighs/atom = 1162.02 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 : 1257880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257880 -19.687654 -19.687654 19.616255 4.9854947 -2.8632658 56.726537 -19.687654 0 1257900 -19.689258 -19.689258 -3.840685 6.9566449 -4.7173044 -13.761396 -19.689258 0 1258000 -19.689517 -19.689517 0.13881083 0.33445264 -0.027812428 0.10979228 -19.689517 0 1258100 -19.689521 -19.689521 0.022115196 0.018700304 0.010970529 0.036674754 -19.689521 0 1258200 -19.689521 -19.689521 -0.03907973 -0.02565464 0.0080621039 -0.099646654 -19.689521 0 1258300 -19.689522 -19.689522 0.010251145 -0.002190514 -0.013268116 0.046212066 -19.689522 0 1258400 -19.689522 -19.689522 -0.0039170539 -0.0099894438 -0.0088546358 0.0070929179 -19.689522 0 1258500 -19.689522 -19.689522 -0.012267719 -0.013834599 -0.011622591 -0.011345968 -19.689522 0 1258600 -19.689522 -19.689522 0.0014706366 0.003416394 0.00023662111 0.00075889455 -19.689522 0 1258700 -19.689522 -19.689522 0.00019008675 0.00015667967 0.00039163702 2.1943552e-05 -19.689522 0 1258800 -19.689522 -19.689522 7.6832839e-05 5.5225002e-05 0.0001922451 -1.6971579e-05 -19.689522 0 1258900 -19.689522 -19.689522 1.1528938e-07 5.1270429e-08 3.0719419e-07 -1.2596481e-08 -19.689522 0 1258937 -19.689522 -19.689522 -1.9546808e-09 1.0708033e-08 -1.2267546e-08 -4.3045286e-09 -19.689522 0 Loop time of 15.87 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6876542034 -19.6895217361 -19.6895217361 Force two-norm initial, final = 0.243509 4.93917e-10 Force max component initial, final = 0.237997 1.16449e-10 Final line search alpha, max atom move = 0.5 5.82245e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.453 | 15.453 | 15.453 | 0.0 | 97.37 Neigh | 0.088278 | 0.088278 | 0.088278 | 0.0 | 0.56 Comm | 0.090204 | 0.090204 | 0.090204 | 0.0 | 0.57 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.0011132 | 0.0011132 | 0.0011132 | 0.0 | 0.01 Other | | 0.237 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134714 ave 134714 max 134714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134714 Ave neighs/atom = 1161.33 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 : 1258937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258937 -19.672271 -19.672271 20.579265 2.4799307 -1.4661687 60.724032 -19.672271 0 1259000 -19.674249 -19.674249 4.0762798 11.788148 5.6096889 -5.1689971 -19.674249 0 1259100 -19.674331 -19.674331 0.069229445 0.15121919 0.043770014 0.012699133 -19.674331 0 1259200 -19.674333 -19.674333 0.0074424491 0.012190769 0.019984712 -0.0098481336 -19.674333 0 1259300 -19.674333 -19.674333 -0.0095956539 -0.0072825954 -0.012581852 -0.0089225142 -19.674333 0 1259400 -19.674333 -19.674333 -0.0014974904 0.005104699 -0.001766386 -0.007830784 -19.674333 0 1259500 -19.674333 -19.674333 0.0038095003 -0.0043585051 0.0060726677 0.0097143384 -19.674333 0 1259600 -19.674333 -19.674333 -0.0017925485 -0.0025601612 -0.00055963003 -0.0022578543 -19.674333 0 1259700 -19.674333 -19.674333 -5.850432e-05 -0.00012825301 -2.188035e-05 -2.5379602e-05 -19.674333 0 1259800 -19.674333 -19.674333 5.5789342e-07 -1.7193095e-07 8.7604105e-07 9.6957014e-07 -19.674333 0 1259828 -19.674333 -19.674333 -9.7562029e-07 -1.1758539e-06 -9.6995872e-07 -7.8104824e-07 -19.674333 0 Loop time of 13.4191 on 1 procs for 891 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6722712147 -19.6743327763 -19.6743327763 Force two-norm initial, final = 0.25965 8.54969e-09 Force max component initial, final = 0.254906 4.93943e-09 Final line search alpha, max atom move = 1 4.93943e-09 Iterations, force evaluations = 891 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.003 | 13.003 | 13.003 | 0.0 | 96.90 Neigh | 0.13617 | 0.13617 | 0.13617 | 0.0 | 1.01 Comm | 0.078582 | 0.078582 | 0.078582 | 0.0 | 0.59 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.01 Other | | 0.2001 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134674 ave 134674 max 134674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134674 Ave neighs/atom = 1160.98 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259828 -19.657825 -19.657825 19.91997 0.45552496 -0.56727582 59.87166 -19.657825 0 1259900 -19.659739 -19.659739 0.94737044 1.0327349 -3.1422341 4.9516105 -19.659739 0 1260000 -19.659791 -19.659791 -0.20444306 -0.099580131 -0.61870019 0.10495114 -19.659791 0 1260100 -19.659791 -19.659791 -0.14527808 -0.18504482 0.10372971 -0.35451915 -19.659791 0 1260200 -19.659791 -19.659791 -0.00086089992 -0.03592565 0.0024650718 0.030877879 -19.659791 0 1260300 -19.659792 -19.659792 0.0058437039 0.03928631 -0.01111815 -0.010637048 -19.659792 0 1260400 -19.659792 -19.659792 0.00037819258 -0.0027070364 0.0016146337 0.0022269804 -19.659792 0 1260500 -19.659792 -19.659792 -3.3003035e-05 2.4560911e-05 -3.6123361e-05 -8.7446655e-05 -19.659792 0 1260600 -19.659792 -19.659792 -3.6943773e-05 6.700136e-06 -6.8418471e-05 -4.9112982e-05 -19.659792 0 1260607 -19.659792 -19.659792 2.577378e-05 1.3693257e-05 5.2830427e-05 1.0797656e-05 -19.659792 0 Loop time of 11.7403 on 1 procs for 779 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6578249761 -19.6597915131 -19.6597915131 Force two-norm initial, final = 0.255763 2.80797e-07 Force max component initial, final = 0.251475 2.22018e-07 Final line search alpha, max atom move = 1 2.22018e-07 Iterations, force evaluations = 779 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.378 | 11.378 | 11.378 | 0.0 | 96.91 Neigh | 0.11797 | 0.11797 | 0.11797 | 0.0 | 1.00 Comm | 0.068686 | 0.068686 | 0.068686 | 0.0 | 0.59 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.00 Modify | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.01 Other | | 0.1749 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134513 ave 134513 max 134513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134513 Ave neighs/atom = 1159.59 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 : 1260607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260607 -19.644834 -19.644834 18.290984 -0.99364588 -0.020124445 55.886721 -19.644834 0 1260700 -19.646512 -19.646512 -0.69662374 -0.51727055 0.55108909 -2.1236898 -19.646512 0 1260800 -19.646531 -19.646531 0.03147601 0.071100047 0.1646638 -0.14133581 -19.646531 0 1260900 -19.646532 -19.646532 -0.0518622 -0.11497265 0.10693881 -0.14755276 -19.646532 0 1261000 -19.646533 -19.646533 -0.029315865 0.014571071 -0.044157484 -0.058361182 -19.646533 0 1261100 -19.646533 -19.646533 -0.031677699 -0.015435277 0.031670851 -0.11126867 -19.646533 0 1261200 -19.646534 -19.646534 -0.0032681253 -0.039420466 0.020229304 0.0093867857 -19.646534 0 1261300 -19.646534 -19.646534 -0.013990271 0.046210581 -0.096582469 0.0084010745 -19.646534 0 1261400 -19.646534 -19.646534 -0.00056592538 0.0016787851 -0.004499463 0.0011229017 -19.646534 0 1261500 -19.646534 -19.646534 0.0027024973 0.0013789135 0.0059212022 0.00080737602 -19.646534 0 1261600 -19.646534 -19.646534 -0.0011854554 -0.00088506638 -0.001995329 -0.00067597093 -19.646534 0 1261700 -19.646534 -19.646534 -0.00059362655 -8.1246702e-05 -0.0010838917 -0.00061574122 -19.646534 0 1261800 -19.646534 -19.646534 -0.00017323283 -0.00022516537 -0.00014186365 -0.00015266949 -19.646534 0 1261900 -19.646534 -19.646534 -5.1511926e-05 -4.9522554e-05 -7.4325808e-05 -3.0687416e-05 -19.646534 0 1262000 -19.646534 -19.646534 -1.1286979e-05 -8.1571717e-06 -1.0700879e-05 -1.5002886e-05 -19.646534 0 1262015 -19.646534 -19.646534 -1.4545251e-09 2.142095e-08 -3.0153724e-08 4.3691987e-09 -19.646534 0 Loop time of 21.1098 on 1 procs for 1408 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 = -19.6448339665 -19.6465338385 -19.6465338385 Force two-norm initial, final = 0.238784 9.36247e-09 Force max component initial, final = 0.234876 2.42077e-09 Final line search alpha, max atom move = 0.5 1.21038e-09 Iterations, force evaluations = 1408 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.546 | 20.546 | 20.546 | 0.0 | 97.33 Neigh | 0.12634 | 0.12634 | 0.12634 | 0.0 | 0.60 Comm | 0.11955 | 0.11955 | 0.11955 | 0.0 | 0.57 Output | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.00 Modify | 0.0015504 | 0.0015504 | 0.0015504 | 0.0 | 0.01 Other | | 0.3159 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134418 ave 134418 max 134418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134418 Ave neighs/atom = 1158.78 Neighbor list builds = 67 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 : 1262015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262015 -19.633491 -19.633491 16.164774 -1.8815925 0.24560427 50.130311 -19.633491 0 1262100 -19.634845 -19.634845 -0.034319254 -0.080950204 0.038371873 -0.06037943 -19.634845 0 1262200 -19.634858 -19.634858 0.0036335909 -0.032582084 0.092064134 -0.048581277 -19.634858 0 1262300 -19.634858 -19.634858 0.00066165731 0.0042917693 -6.7239857e-05 -0.0022395575 -19.634858 0 1262400 -19.634858 -19.634858 -0.0021283297 -0.0020059917 -0.0012180047 -0.0031609926 -19.634858 0 1262500 -19.634858 -19.634858 0.00086070546 -0.00034678597 0.0024890115 0.00043989083 -19.634858 0 1262600 -19.634858 -19.634858 0.00023808447 -0.00029884791 0.00063599442 0.00037710692 -19.634858 0 1262700 -19.634858 -19.634858 -0.0002530881 -0.00018608663 -0.00038310158 -0.0001900761 -19.634858 0 1262721 -19.634858 -19.634858 -1.0721386e-06 -1.716267e-06 -4.4284762e-07 -1.0573013e-06 -19.634858 0 Loop time of 10.5908 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6334905134 -19.6348583409 -19.6348583409 Force two-norm initial, final = 0.214333 3.24276e-07 Force max component initial, final = 0.210802 8.1224e-08 Final line search alpha, max atom move = 0.5 4.0612e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.283 | 10.283 | 10.283 | 0.0 | 97.09 Neigh | 0.087225 | 0.087225 | 0.087225 | 0.0 | 0.82 Comm | 0.061779 | 0.061779 | 0.061779 | 0.0 | 0.58 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.01 Other | | 0.1579 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134334 ave 134334 max 134334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134334 Ave neighs/atom = 1158.05 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 : 1262721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262721 -19.637279 -19.637279 -3.0618985 -0.61565918 0.96268185 -9.5327181 -19.637279 0 1262800 -19.637335 -19.637335 -0.080432198 -0.10824069 -0.087541497 -0.045514405 -19.637335 0 1262900 -19.637335 -19.637335 -0.052082074 -0.11444482 -0.073922551 0.03212115 -19.637335 0 1263000 -19.637336 -19.637336 -0.017915899 -0.095105699 -0.004183206 0.045541209 -19.637336 0 1263100 -19.637336 -19.637336 -0.01383324 -0.035079798 -0.017253281 0.010833359 -19.637336 0 1263200 -19.637336 -19.637336 -0.0001569907 -0.0036597612 -0.0040782042 0.0072669933 -19.637336 0 1263300 -19.637336 -19.637336 0.001733411 0.0012171619 -0.00082654691 0.0048096181 -19.637336 0 1263400 -19.637336 -19.637336 0.00056676674 0.00036862233 0.00076264192 0.00056903598 -19.637336 0 1263500 -19.637336 -19.637336 -3.7426788e-05 0.00080368566 -0.00012182297 -0.00079414304 -19.637336 0 1263600 -19.637336 -19.637336 -0.00016816989 -0.00013253016 -0.00022235621 -0.00014962332 -19.637336 0 1263700 -19.637336 -19.637336 -1.1910652e-06 -9.8423373e-06 -2.3289894e-06 8.5981311e-06 -19.637336 0 1263788 -19.637336 -19.637336 6.5261529e-08 -1.0112884e-08 2.7589735e-08 1.7830774e-07 -19.637336 0 Loop time of 15.8997 on 1 procs for 1067 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 = -19.6372787015 -19.6373362093 -19.6373362093 Force two-norm initial, final = 0.0410113 2.91009e-09 Force max component initial, final = 0.0401067 7.50191e-10 Final line search alpha, max atom move = 0.5 3.75096e-10 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.547 | 15.547 | 15.547 | 0.0 | 97.78 Neigh | 0.026225 | 0.026225 | 0.026225 | 0.0 | 0.16 Comm | 0.086475 | 0.086475 | 0.086475 | 0.0 | 0.54 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.0011156 | 0.0011156 | 0.0011156 | 0.0 | 0.01 Other | | 0.2385 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134318 ave 134318 max 134318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134318 Ave neighs/atom = 1157.91 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 : 1263788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263788 -19.626281 -19.626281 13.834886 -2.4143819 0.56531136 43.353728 -19.626281 0 1263800 -19.627106 -19.627106 -7.039622 -6.6936806 -7.4680724 -6.9571131 -19.627106 0 1263900 -19.627303 -19.627303 0.60026204 0.71199324 0.77723908 0.3115538 -19.627303 0 1264000 -19.62731 -19.62731 -0.15429558 -0.059054035 -0.4371292 0.033296496 -19.62731 0 1264100 -19.627311 -19.627311 -0.14978245 -0.16007143 0.12029882 -0.40957474 -19.627311 0 1264200 -19.627313 -19.627313 -0.027225132 -0.056233609 0.0074654495 -0.032907236 -19.627313 0 1264300 -19.627314 -19.627314 0.026383861 0.051013537 0.0072776817 0.020860364 -19.627314 0 1264400 -19.627314 -19.627314 0.0012875799 0.028721913 -0.041468877 0.016609703 -19.627314 0 1264500 -19.627314 -19.627314 0.0004767048 0.0060408059 0.015328217 -0.019938908 -19.627314 0 1264600 -19.627314 -19.627314 -3.3282748e-05 -5.7810167e-06 -1.8041146e-05 -7.6026082e-05 -19.627314 0 Loop time of 12.2029 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6262810483 -19.6273135983 -19.6273135983 Force two-norm initial, final = 0.185547 5.86691e-07 Force max component initial, final = 0.18238 3.19824e-07 Final line search alpha, max atom move = 1 3.19824e-07 Iterations, force evaluations = 812 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.855 | 11.855 | 11.855 | 0.0 | 97.15 Neigh | 0.094996 | 0.094996 | 0.094996 | 0.0 | 0.78 Comm | 0.070071 | 0.070071 | 0.070071 | 0.0 | 0.57 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.00 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.01 Other | | 0.1812 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134330 ave 134330 max 134330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134330 Ave neighs/atom = 1158.02 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264600 -19.618194 -19.618194 11.53074 -2.4953787 0.53367914 36.55392 -19.618194 0 1264700 -19.61893 -19.61893 -0.16192945 -0.21289249 -0.18547621 -0.087419669 -19.61893 0 1264800 -19.618935 -19.618935 0.023254574 -0.090345257 -0.1678292 0.32793818 -19.618935 0 1264900 -19.618936 -19.618936 -0.11675625 -0.048947555 -0.12899343 -0.17232777 -19.618936 0 1265000 -19.618937 -19.618937 0.030013998 0.24003592 -0.021569189 -0.12842474 -19.618937 0 1265100 -19.618937 -19.618937 -0.0045008626 -0.0096753031 -0.025485389 0.021658104 -19.618937 0 1265200 -19.618937 -19.618937 -0.00050903213 0.0026059739 -0.0033834919 -0.0007495784 -19.618937 0 1265300 -19.618937 -19.618937 -3.8608188e-05 9.2719569e-05 -2.9677996e-05 -0.00017886614 -19.618937 0 1265311 -19.618937 -19.618937 -2.9744208e-07 2.494502e-05 -3.1017047e-06 -2.2735641e-05 -19.618937 0 Loop time of 10.709 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6181939131 -19.6189368211 -19.6189368211 Force two-norm initial, final = 0.156595 4.70688e-07 Force max component initial, final = 0.153846 1.05033e-07 Final line search alpha, max atom move = 0.5 5.25167e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.387 | 10.387 | 10.387 | 0.0 | 97.00 Neigh | 0.09875 | 0.09875 | 0.09875 | 0.0 | 0.92 Comm | 0.062721 | 0.062721 | 0.062721 | 0.0 | 0.59 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.01 Other | | 0.1591 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134298 ave 134298 max 134298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134298 Ave neighs/atom = 1157.74 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265311 -19.611662 -19.611662 9.3099323 -2.303343 0.48923232 29.743908 -19.611662 0 1265400 -19.612154 -19.612154 -0.27893462 -0.40915836 0.1951956 -0.62284108 -19.612154 0 1265500 -19.612161 -19.612161 -0.013475175 -0.0066462976 -0.078033774 0.044254545 -19.612161 0 1265600 -19.612161 -19.612161 -0.0017766858 -0.0032308151 -0.00032274339 -0.0017764988 -19.612161 0 1265700 -19.612161 -19.612161 -0.00068323809 0.00063430467 -0.0022622513 -0.0004217677 -19.612161 0 1265800 -19.612161 -19.612161 0.00011850617 0.00017452745 0.00014815037 3.2840686e-05 -19.612161 0 1265883 -19.612161 -19.612161 -6.1241114e-05 -7.2372527e-05 -1.7076769e-06 -0.00010964314 -19.612161 0 Loop time of 8.59839 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6116615902 -19.6121609625 -19.6121609625 Force two-norm initial, final = 0.127529 5.61696e-07 Force max component initial, final = 0.125234 4.61642e-07 Final line search alpha, max atom move = 1 4.61642e-07 Iterations, force evaluations = 572 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3551 | 8.3551 | 8.3551 | 0.0 | 97.17 Neigh | 0.064996 | 0.064996 | 0.064996 | 0.0 | 0.76 Comm | 0.049434 | 0.049434 | 0.049434 | 0.0 | 0.57 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.00 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.01 Other | | 0.1281 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134274 ave 134274 max 134274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134274 Ave neighs/atom = 1157.53 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265883 -19.606616 -19.606616 7.172142 -1.9154912 0.3745161 23.057401 -19.606616 0 1265900 -19.606873 -19.606873 0.4966244 0.29471119 0.74402213 0.45113987 -19.606873 0 1266000 -19.606921 -19.606921 -0.0071560645 -0.018875267 0.020019062 -0.022611989 -19.606921 0 1266100 -19.606922 -19.606922 0.0064513319 6.7255825e-05 0.0099897535 0.0092969862 -19.606922 0 1266200 -19.606922 -19.606922 0.0082370272 0.01345695 -0.00048185716 0.011735989 -19.606922 0 1266300 -19.606922 -19.606922 0.00084380515 -0.015374191 0.0081041023 0.0098015041 -19.606922 0 1266400 -19.606922 -19.606922 -0.00028592758 0.0010063096 -0.00079893969 -0.0010651526 -19.606922 0 1266500 -19.606922 -19.606922 8.2204216e-05 0.00028836971 0.00024707778 -0.00028883485 -19.606922 0 1266600 -19.606922 -19.606922 -1.7616762e-05 -2.1488275e-05 -1.7458242e-05 -1.3903769e-05 -19.606922 0 1266669 -19.606922 -19.606922 -7.1559127e-07 2.5738548e-06 5.1675132e-06 -9.8881417e-06 -19.606922 0 Loop time of 11.737 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6066156172 -19.6069221439 -19.6069221439 Force two-norm initial, final = 0.0989244 4.84451e-08 Force max component initial, final = 0.097113 4.1647e-08 Final line search alpha, max atom move = 1 4.1647e-08 Iterations, force evaluations = 786 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.445 | 11.445 | 11.445 | 0.0 | 97.52 Neigh | 0.049416 | 0.049416 | 0.049416 | 0.0 | 0.42 Comm | 0.065302 | 0.065302 | 0.065302 | 0.0 | 0.56 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.01 Other | | 0.1758 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134305 ave 134305 max 134305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134305 Ave neighs/atom = 1157.8 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 : 1266669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266669 -19.602992 -19.602992 5.1241368 -1.4745132 0.28247772 16.564446 -19.602992 0 1266700 -19.603141 -19.603141 -0.21047595 -1.2525936 -1.1140749 1.7352407 -19.603141 0 1266800 -19.603155 -19.603155 -0.0079244827 -0.0071668337 -0.045864987 0.029258373 -19.603155 0 1266900 -19.603156 -19.603156 -0.003519714 0.0035874291 -0.0060483429 -0.0080982281 -19.603156 0 1267000 -19.603156 -19.603156 -0.0011429216 -0.0039158465 0.0006066234 -0.00011954175 -19.603156 0 1267100 -19.603156 -19.603156 -0.0038799452 -0.0024339692 -0.0048320955 -0.004373771 -19.603156 0 1267200 -19.603156 -19.603156 -0.00043353199 -0.00037856941 0.0010721431 -0.0019941696 -19.603156 0 1267300 -19.603156 -19.603156 0.0011009273 0.0014701331 0.0013053254 0.00052732343 -19.603156 0 1267400 -19.603156 -19.603156 -1.7806296e-05 -1.5722383e-05 -4.059256e-05 2.8960541e-06 -19.603156 0 1267500 -19.603156 -19.603156 -7.3437595e-06 -2.1948051e-06 1.225004e-05 -3.2086513e-05 -19.603156 0 1267553 -19.603156 -19.603156 -9.1203368e-07 -2.0642552e-08 -2.7318042e-06 1.6345678e-08 -19.603156 0 Loop time of 13.1875 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6029920641 -19.6031555805 -19.6031555805 Force two-norm initial, final = 0.0711291 1.15243e-08 Force max component initial, final = 0.0697843 1.15108e-08 Final line search alpha, max atom move = 1 1.15108e-08 Iterations, force evaluations = 884 1765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.878 | 12.878 | 12.878 | 0.0 | 97.66 Neigh | 0.037629 | 0.037629 | 0.037629 | 0.0 | 0.29 Comm | 0.072983 | 0.072983 | 0.072983 | 0.0 | 0.55 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.00 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.01 Other | | 0.1971 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134289 ave 134289 max 134289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134289 Ave neighs/atom = 1157.66 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 : 1267553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267553 -19.600739 -19.600739 3.1672421 -0.92583604 0.16807026 10.259492 -19.600739 0 1267600 -19.600805 -19.600805 0.30891363 0.29854822 0.44054721 0.18764547 -19.600805 0 1267700 -19.600807 -19.600807 0.055740981 0.1417114 0.095435868 -0.069924328 -19.600807 0 1267800 -19.600807 -19.600807 0.014516071 0.041731933 0.014451568 -0.012635289 -19.600807 0 1267900 -19.600807 -19.600807 0.0065581741 -0.0029786932 0.005567684 0.017085532 -19.600807 0 1268000 -19.600807 -19.600807 0.00613924 -0.00014848109 0.00079267233 0.017773529 -19.600807 0 1268100 -19.600807 -19.600807 -5.7388155e-05 -7.712368e-05 -9.4302348e-05 -7.3843805e-07 -19.600807 0 1268200 -19.600807 -19.600807 -9.0770576e-06 -3.4952105e-05 -7.7271268e-05 8.49922e-05 -19.600807 0 1268259 -19.600807 -19.600807 -2.0933064e-09 -2.4284488e-07 2.1428255e-07 2.2282416e-08 -19.600807 0 Loop time of 10.5385 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6007394927 -19.6008074114 -19.6008074114 Force two-norm initial, final = 0.044106 5.85322e-09 Force max component initial, final = 0.0432304 1.38787e-09 Final line search alpha, max atom move = 0.5 6.93933e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.301 | 10.301 | 10.301 | 0.0 | 97.75 Neigh | 0.019422 | 0.019422 | 0.019422 | 0.0 | 0.18 Comm | 0.058309 | 0.058309 | 0.058309 | 0.0 | 0.55 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.01 Other | | 0.1583 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134217 ave 134217 max 134217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134217 Ave neighs/atom = 1157.04 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 : 1268259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268259 -19.599826 -19.599826 1.2712536 -0.41145763 0.037670505 4.1875478 -19.599826 0 1268300 -19.599842 -19.599842 -0.059332461 -0.16131456 0.11417622 -0.13085904 -19.599842 0 1268400 -19.599842 -19.599842 -0.026057423 -0.06247933 -0.026196954 0.010504013 -19.599842 0 1268500 -19.599843 -19.599843 -0.061601825 -0.061533792 0.032787667 -0.15605935 -19.599843 0 1268600 -19.599843 -19.599843 -0.018797874 -0.036873266 0.013735485 -0.033255842 -19.599843 0 1268700 -19.599843 -19.599843 -0.012159131 -0.028531664 -0.011504282 0.0035585533 -19.599843 0 1268800 -19.599843 -19.599843 -0.0080288665 0.0049888928 -0.010714719 -0.018360774 -19.599843 0 1268900 -19.599843 -19.599843 0.013541946 0.024925181 0.032415604 -0.016714948 -19.599843 0 1269000 -19.599843 -19.599843 0.00017748483 0.00083827589 0.00034700583 -0.00065282722 -19.599843 0 1269100 -19.599843 -19.599843 0.00054995974 0.00046210507 0.00058245768 0.00060531646 -19.599843 0 1269200 -19.599843 -19.599843 3.407439e-05 -0.00026017416 -0.00012687294 0.00048927027 -19.599843 0 1269300 -19.599843 -19.599843 -0.00027623083 -0.00028842491 -0.00039404191 -0.00014622567 -19.599843 0 1269336 -19.599843 -19.599843 -4.0221211e-07 5.2749695e-08 -1.4706144e-06 2.1122834e-07 -19.599843 0 Loop time of 16.0399 on 1 procs for 1077 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 = -19.5998259317 -19.5998428439 -19.5998428439 Force two-norm initial, final = 0.0181475 5.99092e-08 Force max component initial, final = 0.0176472 1.65003e-08 Final line search alpha, max atom move = 0.5 8.25014e-09 Iterations, force evaluations = 1077 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.7 | 15.7 | 15.7 | 0.0 | 97.88 Neigh | 0.011617 | 0.011617 | 0.011617 | 0.0 | 0.07 Comm | 0.087126 | 0.087126 | 0.087126 | 0.0 | 0.54 Output | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.00 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.01 Other | | 0.2398 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134281 ave 134281 max 134281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134281 Ave neighs/atom = 1157.59 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 : 1269336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269336 -19.600239 -19.600239 -0.49278626 0.21299624 -0.030430394 -1.6609246 -19.600239 0 1269400 -19.600246 -19.600246 0.063672039 0.061179854 -0.043702884 0.17353915 -19.600246 0 1269500 -19.600247 -19.600247 0.0088457639 -0.08084015 -0.056674355 0.1640518 -19.600247 0 1269600 -19.600247 -19.600247 0.0010786044 0.0053585905 -0.0730308 0.070908022 -19.600247 0 1269700 -19.600247 -19.600247 -0.015838786 0.031104106 0.10451052 -0.18313098 -19.600247 0 1269800 -19.600247 -19.600247 -0.00034962871 0.0086327434 0.0069500534 -0.016631683 -19.600247 0 1269900 -19.600247 -19.600247 -0.0047707374 -0.016820716 0.0088591864 -0.0063506827 -19.600247 0 1270000 -19.600247 -19.600247 -3.227588e-05 -0.0086755515 0.013895837 -0.0053171135 -19.600247 0 1270100 -19.600247 -19.600247 -0.00079008361 -0.010928546 0.0020783852 0.0064799101 -19.600247 0 1270200 -19.600247 -19.600247 -0.00056062022 0.00054102893 -0.0013542394 -0.00086865022 -19.600247 0 1270277 -19.600247 -19.600247 0.00019450309 0.00051117626 0.0002047111 -0.00013237808 -19.600247 0 Loop time of 14.0334 on 1 procs for 941 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6002389666 -19.6002471893 -19.6002471893 Force two-norm initial, final = 0.00753532 2.99278e-06 Force max component initial, final = 0.00699983 2.15426e-06 Final line search alpha, max atom move = 1 2.15426e-06 Iterations, force evaluations = 941 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.737 | 13.737 | 13.737 | 0.0 | 97.89 Neigh | 0.0077319 | 0.0077319 | 0.0077319 | 0.0 | 0.06 Comm | 0.076023 | 0.076023 | 0.076023 | 0.0 | 0.54 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.01 Other | | 0.2109 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134265 ave 134265 max 134265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134265 Ave neighs/atom = 1157.46 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 : 1270277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270277 -19.601985 -19.601985 -2.2947882 0.69225082 -0.14323501 -7.4333804 -19.601985 0 1270300 -19.602022 -19.602022 0.70823795 0.58995416 -1.1073421 2.6421018 -19.602022 0 1270400 -19.602025 -19.602025 -0.031832821 -0.065816169 -0.011396769 -0.018285526 -19.602025 0 1270500 -19.602025 -19.602025 -0.0034452442 -0.0040368752 -0.036959435 0.030660578 -19.602025 0 1270600 -19.602025 -19.602025 0.033937624 0.027566038 0.068520922 0.0057259135 -19.602025 0 1270700 -19.602025 -19.602025 0.025457619 0.076140336 -0.049223553 0.049456076 -19.602025 0 1270800 -19.602025 -19.602025 -0.0019861442 0.0044144383 0.006224462 -0.016597333 -19.602025 0 1270900 -19.602025 -19.602025 0.00096704905 -0.010943063 0.014113917 -0.00026970626 -19.602025 0 1271000 -19.602025 -19.602025 -0.00038953326 -0.0027832579 -5.8546157e-05 0.0016732043 -19.602025 0 1271100 -19.602025 -19.602025 0.0061333961 0.010177349 0.002671919 0.0055509201 -19.602025 0 1271200 -19.602025 -19.602025 -0.0004181403 -0.0015649506 -0.00012980036 0.00044033003 -19.602025 0 1271300 -19.602025 -19.602025 4.6155232e-05 3.6779947e-05 0.00033645199 -0.00023476624 -19.602025 0 1271400 -19.602025 -19.602025 0.00033713588 0.0006307874 0.00030437423 7.6246014e-05 -19.602025 0 1271500 -19.602025 -19.602025 -7.9071337e-05 2.8840135e-05 -2.8195963e-05 -0.00023785818 -19.602025 0 1271600 -19.602025 -19.602025 9.1394856e-08 6.8147165e-07 1.1837242e-06 -1.5910113e-06 -19.602025 0 1271683 -19.602025 -19.602025 3.2681598e-08 7.8708896e-08 7.5722338e-08 -5.638644e-08 -19.602025 0 Loop time of 20.9538 on 1 procs for 1406 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 = -19.6019849531 -19.6020254339 -19.6020254339 Force two-norm initial, final = 0.0319973 1.00938e-09 Force max component initial, final = 0.0313267 3.31673e-10 Final line search alpha, max atom move = 0.5 1.65836e-10 Iterations, force evaluations = 1406 2808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.501 | 20.501 | 20.501 | 0.0 | 97.84 Neigh | 0.022626 | 0.022626 | 0.022626 | 0.0 | 0.11 Comm | 0.11393 | 0.11393 | 0.11393 | 0.0 | 0.54 Output | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.00 Modify | 0.0014758 | 0.0014758 | 0.0014758 | 0.0 | 0.01 Other | | 0.3146 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134284 ave 134284 max 134284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134284 Ave neighs/atom = 1157.62 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 : 1271683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271683 -19.605091 -19.605091 -4.0452044 1.1873211 -0.24521699 -13.077717 -19.605091 0 1271700 -19.605183 -19.605183 0.35875315 0.16658884 0.47192511 0.43774549 -19.605183 0 1271800 -19.605202 -19.605202 0.063347513 -0.076710001 0.20092641 0.065826125 -19.605202 0 1271900 -19.605204 -19.605204 0.039681138 -0.037645513 0.10184751 0.05484142 -19.605204 0 1272000 -19.605204 -19.605204 -0.049552092 -0.12086055 0.062002402 -0.089798124 -19.605204 0 1272100 -19.605205 -19.605205 -0.0039624772 -0.0099503297 -0.0095640645 0.0076269627 -19.605205 0 1272200 -19.605205 -19.605205 -0.0078804527 -0.014552027 0.0055753453 -0.014664676 -19.605205 0 1272300 -19.605205 -19.605205 0.00010319002 -0.0060974516 0.0047336257 0.001673396 -19.605205 0 1272400 -19.605205 -19.605205 -0.0030562798 -0.0038763525 -0.0040420702 -0.0012504167 -19.605205 0 1272500 -19.605205 -19.605205 0.0011725075 0.0048647794 0.0055554886 -0.0069027456 -19.605205 0 1272600 -19.605205 -19.605205 4.3471823e-05 7.4142461e-05 6.5423596e-05 -9.1505866e-06 -19.605205 0 1272700 -19.605205 -19.605205 3.9018833e-06 1.1228858e-06 5.6713826e-07 1.0015626e-05 -19.605205 0 1272800 -19.605205 -19.605205 -1.0036231e-06 4.8015806e-09 -1.9942759e-06 -1.021395e-06 -19.605205 0 1272900 -19.605205 -19.605205 -4.3391947e-07 1.6321688e-07 -2.9028427e-07 -1.174691e-06 -19.605205 0 1273000 -19.605205 -19.605205 -8.6742369e-08 -2.267568e-08 -1.3918825e-07 -9.8363181e-08 -19.605205 0 1273100 -19.605205 -19.605205 4.111324e-11 8.4739622e-11 4.1564915e-12 3.4443606e-11 -19.605205 0 1273105 -19.605205 -19.605205 3.4843962e-11 -4.4817369e-10 8.7368929e-10 -3.2098371e-10 -19.605205 0 Loop time of 21.229 on 1 procs for 1422 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 = -19.6050912784 -19.6052045541 -19.6052045541 Force two-norm initial, final = 0.0561771 6.02288e-12 Force max component initial, final = 0.0551088 3.68114e-12 Final line search alpha, max atom move = 0.5 1.84057e-12 Iterations, force evaluations = 1422 2842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.75 | 20.75 | 20.75 | 0.0 | 97.75 Neigh | 0.042042 | 0.042042 | 0.042042 | 0.0 | 0.20 Comm | 0.11609 | 0.11609 | 0.11609 | 0.0 | 0.55 Output | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.00 Modify | 0.0015514 | 0.0015514 | 0.0015514 | 0.0 | 0.01 Other | | 0.3184 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134276 ave 134276 max 134276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134276 Ave neighs/atom = 1157.55 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 : 1273105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273105 -19.609605 -19.609605 -5.799136 1.5615253 -0.34813877 -18.610795 -19.609605 0 1273200 -19.609831 -19.609831 -0.081030683 0.022556043 -0.1483615 -0.11728659 -19.609831 0 1273300 -19.609832 -19.609832 -0.038414842 -0.093825473 -0.0088621284 -0.012556926 -19.609832 0 1273400 -19.609832 -19.609832 0.0070087402 0.0066243629 0.00020378359 0.014198074 -19.609832 0 1273493 -19.609832 -19.609832 -2.065689e-05 9.4893321e-08 -1.9843208e-05 -4.2222356e-05 -19.609832 0 Loop time of 5.83187 on 1 procs for 388 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 = -19.6096045281 -19.6098316552 -19.6098316552 Force two-norm initial, final = 0.0798607 3.8903e-07 Force max component initial, final = 0.0784121 1.77893e-07 Final line search alpha, max atom move = 0.5 8.89466e-08 Iterations, force evaluations = 388 775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6609 | 5.6609 | 5.6609 | 0.0 | 97.07 Neigh | 0.04942 | 0.04942 | 0.04942 | 0.0 | 0.85 Comm | 0.033585 | 0.033585 | 0.033585 | 0.0 | 0.58 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.01 Other | | 0.08739 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134289 ave 134289 max 134289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134289 Ave neighs/atom = 1157.66 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 : 1273493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273493 -19.615586 -19.615586 -7.4916142 1.8870598 -0.4060539 -23.955848 -19.615586 0 1273500 -19.615839 -19.615839 -0.54796482 -1.2808259 -1.183221 0.82015239 -19.615839 0 1273600 -19.615965 -19.615965 -0.035496748 0.085317952 -0.20825329 0.016445089 -19.615965 0 1273700 -19.615967 -19.615967 -0.007731318 -0.025710094 0.003955512 -0.0014393722 -19.615967 0 1273800 -19.615967 -19.615967 -0.032372803 0.0080854231 -0.10760137 0.00239754 -19.615967 0 1273900 -19.615967 -19.615967 -0.0043652994 -0.012804336 -0.0060736798 0.0057821172 -19.615967 0 1274000 -19.615967 -19.615967 -0.0048833041 -0.0077146123 -0.0038764845 -0.0030588155 -19.615967 0 1274100 -19.615967 -19.615967 -0.0024547545 -0.0037364674 0.00049125262 -0.0041190486 -19.615967 0 1274200 -19.615967 -19.615967 -0.0002685857 0.0016817378 0.0016334128 -0.0041209077 -19.615967 0 1274206 -19.615967 -19.615967 6.7548649e-06 -7.9346833e-05 -4.0023679e-05 0.00013963511 -19.615967 0 Loop time of 10.705 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6155857699 -19.6159672237 -19.6159672237 Force two-norm initial, final = 0.102737 1.36104e-06 Force max component initial, final = 0.100909 5.8818e-07 Final line search alpha, max atom move = 0.5 2.9409e-07 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.415 | 10.415 | 10.415 | 0.0 | 97.29 Neigh | 0.068189 | 0.068189 | 0.068189 | 0.0 | 0.64 Comm | 0.061288 | 0.061288 | 0.061288 | 0.0 | 0.57 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.01 Other | | 0.1599 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134337 ave 134337 max 134337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134337 Ave neighs/atom = 1158.08 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 : 1274206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274206 -19.623101 -19.623101 -9.2242129 2.0399373 -0.47018009 -29.242396 -19.623101 0 1274300 -19.623676 -19.623676 -0.10367772 -0.20831325 -0.0033397568 -0.099380163 -19.623676 0 1274400 -19.623678 -19.623678 -0.020961544 -0.041892934 -0.02700487 0.0060131706 -19.623678 0 1274500 -19.623678 -19.623678 -0.0035724991 0.0021408044 0.0026014302 -0.015459732 -19.623678 0 1274600 -19.623678 -19.623678 0.0016436581 0.002796971 -0.0068459228 0.008979926 -19.623678 0 1274700 -19.623678 -19.623678 0.0076178892 0.01108644 -0.0014244441 0.013191672 -19.623678 0 1274800 -19.623678 -19.623678 -0.00077378996 -0.0021456542 1.465762e-05 -0.00019037335 -19.623678 0 1274836 -19.623678 -19.623678 0.00087773643 0.00023219247 0.0017362606 0.00066475623 -19.623678 0 Loop time of 9.49689 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6231010258 -19.6236782034 -19.6236782034 Force two-norm initial, final = 0.125304 8.29226e-06 Force max component initial, final = 0.12314 7.30899e-06 Final line search alpha, max atom move = 1 7.30899e-06 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.218 | 9.218 | 9.218 | 0.0 | 97.06 Neigh | 0.079984 | 0.079984 | 0.079984 | 0.0 | 0.84 Comm | 0.055496 | 0.055496 | 0.055496 | 0.0 | 0.58 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.01 Other | | 0.1425 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134439 ave 134439 max 134439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134439 Ave neighs/atom = 1158.96 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274836 -19.632211 -19.632211 -10.953479 2.0048914 -0.51216175 -34.353168 -19.632211 0 1274900 -19.632982 -19.632982 -0.50796404 -0.57826612 -0.5030804 -0.4425456 -19.632982 0 1275000 -19.633018 -19.633018 0.50799861 0.065899888 0.67961267 0.77848327 -19.633018 0 1275100 -19.63302 -19.63302 0.0011120084 0.14746069 0.052993237 -0.1971179 -19.63302 0 1275200 -19.63302 -19.63302 0.055597274 0.24444997 -0.084542935 0.0068847862 -19.63302 0 1275300 -19.63302 -19.63302 0.00040152621 -0.0001669482 -0.00014268817 0.001514215 -19.63302 0 1275400 -19.63302 -19.63302 2.7484094e-05 7.0370108e-05 6.033723e-05 -4.8255055e-05 -19.63302 0 1275500 -19.63302 -19.63302 -7.5635231e-07 -5.066251e-07 -1.7434259e-07 -1.5880892e-06 -19.63302 0 1275542 -19.63302 -19.63302 -1.3315433e-09 -1.0642602e-08 5.0488031e-09 1.5991695e-09 -19.63302 0 Loop time of 10.6712 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6322105431 -19.6330204966 -19.6330204966 Force two-norm initial, final = 0.14707 1.02023e-09 Force max component initial, final = 0.144608 2.75987e-10 Final line search alpha, max atom move = 0.5 1.37993e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.328 | 10.328 | 10.328 | 0.0 | 96.78 Neigh | 0.12063 | 0.12063 | 0.12063 | 0.0 | 1.13 Comm | 0.063351 | 0.063351 | 0.063351 | 0.0 | 0.59 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.01 Other | | 0.1585 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134404 ave 134404 max 134404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134404 Ave neighs/atom = 1158.66 Neighbor list builds = 63 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275542 -19.642942 -19.642942 -12.633003 1.7227838 -0.47426602 -39.147528 -19.642942 0 1275600 -19.643953 -19.643953 -9.4952677 -5.7812845 -7.6084731 -15.096046 -19.643953 0 1275700 -19.644012 -19.644012 -0.15708173 -0.017354632 -0.1977545 -0.25613607 -19.644012 0 1275800 -19.644012 -19.644012 0.042580994 0.037335108 0.061248362 0.029159511 -19.644012 0 1275900 -19.644012 -19.644012 0.00027800703 0.00051338818 0.0024669809 -0.002146348 -19.644012 0 1276000 -19.644012 -19.644012 -0.0045570441 0.0057099265 0.016328982 -0.03571004 -19.644012 0 1276100 -19.644012 -19.644012 0.00051183859 4.3645776e-05 7.4506024e-05 0.001417364 -19.644012 0 1276200 -19.644012 -19.644012 -0.0025454274 -0.00055346665 -0.0016543229 -0.0054284927 -19.644012 0 1276300 -19.644012 -19.644012 3.4491881e-05 -0.00018620724 0.000250266 3.9416891e-05 -19.644012 0 1276400 -19.644012 -19.644012 4.1718916e-05 -0.00013729695 0.00040087347 -0.00013841978 -19.644012 0 1276401 -19.644012 -19.644012 0.00013394492 0.00019810047 7.5069664e-05 0.00012866462 -19.644012 0 Loop time of 12.9263 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.642941809 -19.6440121263 -19.6440121263 Force two-norm initial, final = 0.167435 1.16294e-06 Force max component initial, final = 0.164718 8.33061e-07 Final line search alpha, max atom move = 1 8.33061e-07 Iterations, force evaluations = 859 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.543 | 12.543 | 12.543 | 0.0 | 97.04 Neigh | 0.1142 | 0.1142 | 0.1142 | 0.0 | 0.88 Comm | 0.075491 | 0.075491 | 0.075491 | 0.0 | 0.58 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.01 Other | | 0.1924 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134458 ave 134458 max 134458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134458 Ave neighs/atom = 1159.12 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1276401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276401 -19.655242 -19.655242 -14.105442 1.176368 -0.34120785 -43.151486 -19.655242 0 1276500 -19.656516 -19.656516 -0.47941599 -0.60483762 -0.31461443 -0.51879592 -19.656516 0 1276600 -19.656573 -19.656573 -0.087022386 -0.15047247 -0.12047127 0.0098765779 -19.656573 0 1276700 -19.656574 -19.656574 0.041594796 0.05420743 0.039565685 0.031011274 -19.656574 0 1276800 -19.656574 -19.656574 -0.011590382 0.0067415216 0.008453086 -0.049965753 -19.656574 0 1276900 -19.656574 -19.656574 -0.010635008 -0.042890247 0.017189805 -0.0062045828 -19.656574 0 1277000 -19.656574 -19.656574 -0.0021432408 -0.0081326269 -0.00085805124 0.0025609557 -19.656574 0 1277100 -19.656574 -19.656574 -0.00056053869 -0.0011807714 -0.00064677907 0.0001459344 -19.656574 0 1277200 -19.656574 -19.656574 -0.00013668484 -0.00089481414 0.00024946206 0.00023529756 -19.656574 0 1277295 -19.656574 -19.656574 -0.00010854228 0.00091532099 -0.0010586508 -0.00018229703 -19.656574 0 Loop time of 13.5477 on 1 procs for 894 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6552421981 -19.6565738809 -19.6565738809 Force two-norm initial, final = 0.184427 6.22152e-06 Force max component initial, final = 0.181475 4.45006e-06 Final line search alpha, max atom move = 1 4.45006e-06 Iterations, force evaluations = 894 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.058 | 13.058 | 13.058 | 0.0 | 96.38 Neigh | 0.20548 | 0.20548 | 0.20548 | 0.0 | 1.52 Comm | 0.082869 | 0.082869 | 0.082869 | 0.0 | 0.61 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.01 Other | | 0.2006 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134583 ave 134583 max 134583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134583 Ave neighs/atom = 1160.2 Neighbor list builds = 108 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277295 -19.668893 -19.668893 -15.256934 0.27570228 -0.030795463 -46.015708 -19.668893 0 1277300 -19.669894 -19.669894 -14.124356 -5.5088809 -5.9086724 -30.955513 -19.669894 0 1277400 -19.670427 -19.670427 -0.20480088 -0.11609073 -0.36729016 -0.13102174 -19.670427 0 1277500 -19.670443 -19.670443 0.097029326 -0.073889477 0.18199009 0.18298737 -19.670443 0 1277600 -19.670443 -19.670443 0.076398686 0.18537277 -0.04614136 0.089964646 -19.670443 0 1277700 -19.670443 -19.670443 -0.0050710155 0.0024772395 -0.01518272 -0.002507566 -19.670443 0 1277800 -19.670443 -19.670443 -0.0078838558 -0.012400684 -0.0013838878 -0.0098669956 -19.670443 0 1277900 -19.670443 -19.670443 -0.00043864353 0.0015211748 -0.0017474876 -0.0010896178 -19.670443 0 1278000 -19.670443 -19.670443 9.6361032e-06 2.9153891e-06 1.9894694e-05 6.0982262e-06 -19.670443 0 1278100 -19.670443 -19.670443 -0.00022063233 -0.00011687146 -5.2736303e-05 -0.00049228923 -19.670443 0 1278200 -19.670443 -19.670443 -2.0277974e-06 -1.0808791e-05 1.9009785e-06 2.8244203e-06 -19.670443 0 1278300 -19.670443 -19.670443 -3.4254766e-09 -2.3840055e-07 6.3938342e-08 1.6418578e-07 -19.670443 0 1278355 -19.670443 -19.670443 4.5502158e-10 6.8234087e-09 1.1822158e-08 -1.7280502e-08 -19.670443 0 Loop time of 15.97 on 1 procs for 1060 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 = -19.6688934775 -19.6704431288 -19.6704431288 Force two-norm initial, final = 0.196577 4.85378e-10 Force max component initial, final = 0.193416 9.20392e-11 Final line search alpha, max atom move = 0.5 4.60196e-11 Iterations, force evaluations = 1060 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.512 | 15.512 | 15.512 | 0.0 | 97.13 Neigh | 0.12675 | 0.12675 | 0.12675 | 0.0 | 0.79 Comm | 0.092353 | 0.092353 | 0.092353 | 0.0 | 0.58 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.01 Other | | 0.2378 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134681 ave 134681 max 134681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134681 Ave neighs/atom = 1161.04 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278355 -19.683399 -19.683399 -15.859404 -1.0479891 0.52775788 -47.057982 -19.683399 0 1278400 -19.684978 -19.684978 4.777499 7.3933786 -1.684798 8.6239163 -19.684978 0 1278500 -19.685047 -19.685047 -0.0035409775 -0.023096804 -0.025947092 0.038420964 -19.685047 0 1278600 -19.685048 -19.685048 0.03188989 0.033762452 0.01382126 0.048085957 -19.685048 0 1278700 -19.685048 -19.685048 -0.013024886 -0.012909748 0.0055600556 -0.031724966 -19.685048 0 1278800 -19.685048 -19.685048 -0.0057944512 -0.0080677889 -0.010109373 0.00079380802 -19.685048 0 1278900 -19.685048 -19.685048 -0.0010339777 -0.000429152 -0.00098306563 -0.0016897155 -19.685048 0 1279000 -19.685048 -19.685048 1.680693e-07 3.7292578e-07 3.9602989e-06 -3.8290168e-06 -19.685048 0 1279100 -19.685048 -19.685048 1.4708238e-07 -2.9685669e-07 6.6851763e-07 6.9586213e-08 -19.685048 0 1279126 -19.685048 -19.685048 -4.3260544e-08 -8.9904455e-08 6.3878999e-08 -1.0375618e-07 -19.685048 0 Loop time of 11.6173 on 1 procs for 771 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 = -19.6833993376 -19.6850484772 -19.6850484772 Force two-norm initial, final = 0.201061 1.00033e-09 Force max component initial, final = 0.197684 4.35896e-10 Final line search alpha, max atom move = 0.5 2.17948e-10 Iterations, force evaluations = 771 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.283 | 11.283 | 11.283 | 0.0 | 97.13 Neigh | 0.094037 | 0.094037 | 0.094037 | 0.0 | 0.81 Comm | 0.066616 | 0.066616 | 0.066616 | 0.0 | 0.57 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.01 Other | | 0.1721 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134719 ave 134719 max 134719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134719 Ave neighs/atom = 1161.37 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 : 1279126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279126 -19.697831 -19.697831 -15.442798 -2.760955 1.486405 -45.053843 -19.697831 0 1279200 -19.699328 -19.699328 -0.79822734 -0.6548922 -1.0177663 -0.72202358 -19.699328 0 1279300 -19.699368 -19.699368 0.092140237 0.058520629 0.26893139 -0.051031306 -19.699368 0 1279400 -19.699368 -19.699368 0.15982323 0.29482599 0.017375342 0.16726837 -19.699368 0 1279500 -19.699369 -19.699369 0.12510694 0.088002157 0.10378614 0.18353251 -19.699369 0 1279600 -19.699369 -19.699369 -0.032710854 -0.057164943 0.0035960087 -0.044563627 -19.699369 0 1279700 -19.699369 -19.699369 -0.0053500952 0.032861987 -0.060090005 0.011177732 -19.699369 0 1279800 -19.699369 -19.699369 0.023050747 0.0073352511 0.042690755 0.019126235 -19.699369 0 1279900 -19.699369 -19.699369 -0.0052486478 -0.0064857661 -0.0050473502 -0.004212827 -19.699369 0 1280000 -19.699369 -19.699369 -0.00033876235 0.0010911994 0.0013646778 -0.0034721643 -19.699369 0 1280100 -19.699369 -19.699369 0.0034691379 0.004444434 0.0039595093 0.0020034704 -19.699369 0 1280200 -19.699369 -19.699369 4.2461193e-05 8.1261847e-05 -8.7551273e-05 0.00013367301 -19.699369 0 1280300 -19.699369 -19.699369 -0.00034198442 -0.00060942808 -0.00060624333 0.00018971814 -19.699369 0 1280400 -19.699369 -19.699369 -2.0028238e-05 -3.735015e-05 -1.9845376e-07 -2.2536111e-05 -19.699369 0 1280430 -19.699369 -19.699369 3.7930147e-06 3.089972e-06 3.0164259e-06 5.272646e-06 -19.699369 0 Loop time of 19.6683 on 1 procs for 1304 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.697830968 -19.6993689805 -19.6993689805 Force two-norm initial, final = 0.192889 3.26862e-08 Force max component initial, final = 0.189157 2.2139e-08 Final line search alpha, max atom move = 1 2.2139e-08 Iterations, force evaluations = 1304 2605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.137 | 19.137 | 19.137 | 0.0 | 97.30 Neigh | 0.12628 | 0.12628 | 0.12628 | 0.0 | 0.64 Comm | 0.11145 | 0.11145 | 0.11145 | 0.0 | 0.57 Output | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.00 Modify | 0.0013959 | 0.0013959 | 0.0013959 | 0.0 | 0.01 Other | | 0.2917 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134849 ave 134849 max 134849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134849 Ave neighs/atom = 1162.49 Neighbor list builds = 65 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280430 -19.710734 -19.710734 -13.619069 -4.8501544 2.9312242 -38.938276 -19.710734 0 1280500 -19.711841 -19.711841 -1.1490175 -1.2348773 -1.0540074 -1.1581679 -19.711841 0 1280600 -19.711902 -19.711902 0.0082122985 0.01125369 0.011468559 0.001914647 -19.711902 0 1280700 -19.711903 -19.711903 -0.020140977 -0.030318268 0.047246106 -0.07735077 -19.711903 0 1280800 -19.711903 -19.711903 0.025643964 0.037580973 0.01877688 0.02057404 -19.711903 0 1280900 -19.711903 -19.711903 0.00032578335 0.0011810668 0.00014189283 -0.00034560958 -19.711903 0 1281000 -19.711903 -19.711903 0.00016222905 0.00018567184 -0.00038909212 0.00069010742 -19.711903 0 1281100 -19.711903 -19.711903 0.001314586 0.00070722233 0.0015962032 0.0016403326 -19.711903 0 1281200 -19.711903 -19.711903 1.8473376e-05 5.7710311e-05 -4.0721578e-06 1.7819766e-06 -19.711903 0 1281300 -19.711903 -19.711903 4.0174125e-07 3.9349083e-07 -7.1379086e-08 8.83112e-07 -19.711903 0 1281380 -19.711903 -19.711903 -3.2966844e-10 -2.0152282e-09 -4.3607565e-11 1.0698304e-09 -19.711903 0 Loop time of 14.3715 on 1 procs for 950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7107339887 -19.7119031432 -19.7119031432 Force two-norm initial, final = 0.168041 9.58855e-12 Force max component initial, final = 0.163394 8.45211e-12 Final line search alpha, max atom move = 1 8.45211e-12 Iterations, force evaluations = 950 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.951 | 13.951 | 13.951 | 0.0 | 97.07 Neigh | 0.12433 | 0.12433 | 0.12433 | 0.0 | 0.87 Comm | 0.08269 | 0.08269 | 0.08269 | 0.0 | 0.58 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.01 Other | | 0.2125 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134910 ave 134910 max 134910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134910 Ave neighs/atom = 1163.02 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281380 -19.720306 -19.720306 -10.024618 -6.8791896 4.8499379 -28.044604 -19.720306 0 1281400 -19.720848 -19.720848 -0.61719019 -1.4632648 -0.090828297 -0.29747745 -19.720848 0 1281500 -19.720932 -19.720932 -0.1356491 0.11873999 -0.25996264 -0.26572464 -19.720932 0 1281600 -19.720942 -19.720942 -0.11592517 -0.085639531 -0.13478721 -0.12734877 -19.720942 0 1281700 -19.720943 -19.720943 0.066639852 0.061631995 0.05994426 0.078343302 -19.720943 0 1281800 -19.720943 -19.720943 0.00584945 -0.016582978 0.030786026 0.0033453023 -19.720943 0 1281900 -19.720943 -19.720943 -0.00024859344 0.00030274301 0.00047865908 -0.0015271824 -19.720943 0 1282000 -19.720943 -19.720943 0.00015156809 0.00041820822 1.787863e-05 1.8617411e-05 -19.720943 0 1282100 -19.720943 -19.720943 -4.2465048e-05 7.9273408e-05 0.00029331985 -0.00049998841 -19.720943 0 1282162 -19.720943 -19.720943 8.3916863e-06 9.526169e-06 6.1628846e-06 9.4860054e-06 -19.720943 0 Loop time of 11.8195 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7203058336 -19.720943325 -19.720943325 Force two-norm initial, final = 0.12502 6.49793e-08 Force max component initial, final = 0.117629 3.99448e-08 Final line search alpha, max atom move = 1 3.99448e-08 Iterations, force evaluations = 782 1559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.462 | 11.462 | 11.462 | 0.0 | 96.98 Neigh | 0.11267 | 0.11267 | 0.11267 | 0.0 | 0.95 Comm | 0.068439 | 0.068439 | 0.068439 | 0.0 | 0.58 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.01 Other | | 0.175 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134941 ave 134941 max 134941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134941 Ave neighs/atom = 1163.28 Neighbor list builds = 59 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282162 -19.725029 -19.725029 -4.9049452 -8.4691012 6.9850917 -13.230826 -19.725029 0 1282200 -19.725195 -19.725195 0.46506959 -1.2685493 1.8493199 0.81443817 -19.725195 0 1282300 -19.725218 -19.725218 -0.35011268 0.20552606 0.11961054 -1.3754747 -19.725218 0 1282400 -19.725224 -19.725224 -0.070388759 -0.33130711 -0.055814296 0.17595513 -19.725224 0 1282500 -19.725225 -19.725225 -0.0007164244 0.17562726 -0.13542221 -0.042354317 -19.725225 0 1282600 -19.725226 -19.725226 -0.12524162 -0.17954752 -0.21758932 0.021411982 -19.725226 0 1282700 -19.725226 -19.725226 -0.020604611 -0.024664419 -0.012875986 -0.024273428 -19.725226 0 1282800 -19.725226 -19.725226 -0.019299922 -0.015665646 -0.023498166 -0.018735954 -19.725226 0 1282900 -19.725226 -19.725226 0.0018719338 -0.044030144 0.044861196 0.0047847495 -19.725226 0 1283000 -19.725226 -19.725226 0.0035089006 0.010698403 -0.008088572 0.0079168707 -19.725226 0 1283100 -19.725226 -19.725226 -0.0020557744 -0.0022991746 -0.00013930465 -0.0037288439 -19.725226 0 1283200 -19.725226 -19.725226 0.0016240497 -0.00073815841 6.3602604e-05 0.0055467048 -19.725226 0 1283300 -19.725226 -19.725226 0.00083464384 -0.00040232645 0.00040299693 0.002503261 -19.725226 0 1283400 -19.725226 -19.725226 0.0003509595 0.00055381049 0.00015699381 0.0003420742 -19.725226 0 1283500 -19.725226 -19.725226 2.7215412e-06 6.4247808e-06 3.7337207e-06 -1.9938779e-06 -19.725226 0 1283570 -19.725226 -19.725226 -1.1366491e-08 1.3967375e-08 -3.0587573e-08 -1.7479275e-08 -19.725226 0 Loop time of 21.1979 on 1 procs for 1408 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 = -19.7250285254 -19.7252262448 -19.7252262448 Force two-norm initial, final = 0.0732744 1.90079e-08 Force max component initial, final = 0.0554777 5.42873e-09 Final line search alpha, max atom move = 0.5 2.71436e-09 Iterations, force evaluations = 1408 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.694 | 20.694 | 20.694 | 0.0 | 97.62 Neigh | 0.069314 | 0.069314 | 0.069314 | 0.0 | 0.33 Comm | 0.11642 | 0.11642 | 0.11642 | 0.0 | 0.55 Output | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.00 Modify | 0.0014803 | 0.0014803 | 0.0014803 | 0.0 | 0.01 Other | | 0.3163 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134978 ave 134978 max 134978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134978 Ave neighs/atom = 1163.6 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 : 1283570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283570 -19.724518 -19.724518 0.73255527 -9.2909589 8.8335829 2.6550418 -19.724518 0 1283600 -19.724577 -19.724577 -0.0043363163 -0.17533868 0.23203419 -0.069704456 -19.724577 0 1283700 -19.72458 -19.72458 -0.06202594 -0.13599559 -0.054163465 0.004081239 -19.72458 0 1283800 -19.724581 -19.724581 -0.1554659 -0.27552807 -0.0079717988 -0.18289782 -19.724581 0 1283900 -19.724581 -19.724581 -0.15642087 -0.23217664 -0.11094255 -0.12614343 -19.724581 0 1284000 -19.724583 -19.724583 0.09582286 0.07502446 0.18512291 0.027321204 -19.724583 0 1284100 -19.724583 -19.724583 -0.0063526869 0.010530289 -0.01139643 -0.01819192 -19.724583 0 1284200 -19.724583 -19.724583 0.0034828593 0.0021105202 0.0021510052 0.0061870526 -19.724583 0 1284300 -19.724583 -19.724583 0.0055815313 0.0050843569 0.0073269755 0.0043332616 -19.724583 0 1284400 -19.724583 -19.724583 9.5621743e-05 0.00012630181 3.2015065e-05 0.00012854835 -19.724583 0 1284500 -19.724583 -19.724583 -1.4254469e-05 -1.2427437e-06 -2.8967558e-05 -1.2553105e-05 -19.724583 0 1284600 -19.724583 -19.724583 -1.9100583e-08 -3.3334146e-08 -4.8123818e-10 -2.3486364e-08 -19.724583 0 1284630 -19.724583 -19.724583 1.3755625e-10 -1.8249765e-09 1.4750639e-09 7.625814e-10 -19.724583 0 Loop time of 15.9451 on 1 procs for 1060 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 = -19.7245177387 -19.7245827603 -19.7245827603 Force two-norm initial, final = 0.0554011 1.02241e-10 Force max component initial, final = 0.0389519 2.75094e-11 Final line search alpha, max atom move = 0.5 1.37547e-11 Iterations, force evaluations = 1060 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.588 | 15.588 | 15.588 | 0.0 | 97.76 Neigh | 0.031358 | 0.031358 | 0.031358 | 0.0 | 0.20 Comm | 0.086908 | 0.086908 | 0.086908 | 0.0 | 0.55 Output | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.00 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.01 Other | | 0.237 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134968 ave 134968 max 134968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134968 Ave neighs/atom = 1163.52 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 : 1284630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284630 -19.719804 -19.719804 5.4783585 -9.2898455 9.8655019 15.859419 -19.719804 0 1284700 -19.72 -19.72 -0.034993543 -0.012425901 -0.081736187 -0.010818541 -19.72 0 1284800 -19.720003 -19.720003 -0.089332919 -0.016885682 -0.1765019 -0.074611173 -19.720003 0 1284900 -19.720004 -19.720004 -0.035627181 -0.043382182 -0.029829302 -0.033670059 -19.720004 0 1285000 -19.720004 -19.720004 0.081078547 0.12035416 0.049603634 0.073277847 -19.720004 0 1285100 -19.720004 -19.720004 -0.044949658 -0.071597827 -0.028215719 -0.035035428 -19.720004 0 1285200 -19.720005 -19.720005 -0.028964748 -0.014151948 -0.026756042 -0.045986254 -19.720005 0 1285300 -19.720005 -19.720005 -0.019125267 -0.0094312307 -0.017171117 -0.030773455 -19.720005 0 1285400 -19.720005 -19.720005 0.0019223391 0.022409752 0.0050042107 -0.021646946 -19.720005 0 1285500 -19.720005 -19.720005 0.00024123707 -0.0012569729 0.00035450087 0.0016261832 -19.720005 0 1285600 -19.720005 -19.720005 0.00015473161 0.00034657342 6.2868747e-05 5.4752661e-05 -19.720005 0 1285700 -19.720005 -19.720005 3.2816979e-07 4.1033526e-06 1.1749437e-05 -1.486828e-05 -19.720005 0 1285743 -19.720005 -19.720005 -7.1919778e-07 -1.2589387e-06 6.1856127e-06 -7.0842674e-06 -19.720005 0 Loop time of 16.7418 on 1 procs for 1113 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 = -19.7198035284 -19.7200045583 -19.7200045583 Force two-norm initial, final = 0.0885722 6.97726e-08 Force max component initial, final = 0.0664912 2.96996e-08 Final line search alpha, max atom move = 0.5 1.48498e-08 Iterations, force evaluations = 1113 2225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.35 | 16.35 | 16.35 | 0.0 | 97.66 Neigh | 0.049603 | 0.049603 | 0.049603 | 0.0 | 0.30 Comm | 0.09192 | 0.09192 | 0.09192 | 0.0 | 0.55 Output | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.00 Modify | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 0.01 Other | | 0.2487 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134989 ave 134989 max 134989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134989 Ave neighs/atom = 1163.7 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 : 1285743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285743 -19.712676 -19.712676 8.5413107 -8.6200301 9.9084308 24.335532 -19.712676 0 1285800 -19.713039 -19.713039 -0.9672471 -1.4784779 -0.38547075 -1.0377926 -19.713039 0 1285900 -19.71307 -19.71307 0.057555945 0.027477893 -0.042766799 0.18795674 -19.71307 0 1286000 -19.713071 -19.713071 0.032831111 0.14061418 -0.12869927 0.086578424 -19.713071 0 1286100 -19.713071 -19.713071 -4.0192709e-05 -0.0015771059 0.00048522561 0.00097130216 -19.713071 0 1286200 -19.713071 -19.713071 -0.0013019802 -0.003760986 -0.0027063915 0.0025614367 -19.713071 0 1286300 -19.713071 -19.713071 0.00037489281 0.0013003118 0.0023647064 -0.0025403398 -19.713071 0 1286369 -19.713071 -19.713071 0.00041748499 0.00056731288 0.001409662 -0.00072451992 -19.713071 0 Loop time of 9.48324 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7126757848 -19.7130705713 -19.7130705713 Force two-norm initial, final = 0.117665 8.33188e-06 Force max component initial, final = 0.102043 5.91153e-06 Final line search alpha, max atom move = 1 5.91153e-06 Iterations, force evaluations = 626 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1864 | 9.1864 | 9.1864 | 0.0 | 96.87 Neigh | 0.09969 | 0.09969 | 0.09969 | 0.0 | 1.05 Comm | 0.055478 | 0.055478 | 0.055478 | 0.0 | 0.59 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.01 Other | | 0.1407 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134870 ave 134870 max 134870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134870 Ave neighs/atom = 1162.67 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 : 1286369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286369 -19.704799 -19.704799 9.7698836 -7.5150412 9.1563559 27.668336 -19.704799 0 1286400 -19.705243 -19.705243 -1.0499138 0.020294452 -2.5189209 -0.65111484 -19.705243 0 1286500 -19.705287 -19.705287 0.047556905 -0.028876315 0.055008115 0.11653892 -19.705287 0 1286600 -19.705287 -19.705287 0.0044768368 0.090933227 0.0071313283 -0.084634045 -19.705287 0 1286700 -19.705287 -19.705287 -0.021261259 0.016429292 -0.057939123 -0.022273944 -19.705287 0 1286781 -19.705287 -19.705287 -0.00061162891 0.0022229907 -0.00021539112 -0.0038424863 -19.705287 0 Loop time of 6.24589 on 1 procs for 412 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7047990369 -19.7052870558 -19.7052870558 Force two-norm initial, final = 0.128202 2.12502e-05 Force max component initial, final = 0.116045 1.6115e-05 Final line search alpha, max atom move = 1 1.6115e-05 Iterations, force evaluations = 412 823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0539 | 6.0539 | 6.0539 | 0.0 | 96.93 Neigh | 0.061716 | 0.061716 | 0.061716 | 0.0 | 0.99 Comm | 0.036693 | 0.036693 | 0.036693 | 0.0 | 0.59 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.01 Other | | 0.09298 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134826 ave 134826 max 134826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134826 Ave neighs/atom = 1162.29 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 : 1286781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286781 -19.697308 -19.697308 9.5237431 -6.300679 7.8959649 26.975943 -19.697308 0 1286800 -19.697698 -19.697698 0.082239291 0.58413583 -0.36249883 0.025080883 -19.697698 0 1286900 -19.697756 -19.697756 0.12201616 -0.55486283 0.57661974 0.34429156 -19.697756 0 1287000 -19.697765 -19.697765 -0.19743322 -0.1807913 -0.1473463 -0.26416206 -19.697765 0 1287100 -19.697766 -19.697766 0.0073932434 0.0080719378 0.0079964773 0.006111315 -19.697766 0 1287200 -19.697766 -19.697766 0.0011825444 0.0044435929 0.0045296128 -0.0054255724 -19.697766 0 1287300 -19.697766 -19.697766 0.00045081115 0.0004197196 0.00033438376 0.00059833009 -19.697766 0 1287400 -19.697766 -19.697766 4.8728452e-05 -0.00017074413 0.00011515563 0.00020177386 -19.697766 0 1287459 -19.697766 -19.697766 1.8463547e-05 7.2080035e-05 5.5739333e-05 -7.2428727e-05 -19.697766 0 Loop time of 10.2241 on 1 procs for 678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6973076187 -19.6977659003 -19.6977659003 Force two-norm initial, final = 0.122777 4.92006e-07 Force max component initial, final = 0.113172 3.03846e-07 Final line search alpha, max atom move = 1 3.03846e-07 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9601 | 9.9601 | 9.9601 | 0.0 | 97.42 Neigh | 0.053527 | 0.053527 | 0.053527 | 0.0 | 0.52 Comm | 0.057052 | 0.057052 | 0.057052 | 0.0 | 0.56 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.01 Other | | 0.1524 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134844 ave 134844 max 134844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134844 Ave neighs/atom = 1162.45 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 : 1287459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287459 -19.69085 -19.69085 8.325194 -5.046944 6.3732761 23.64925 -19.69085 0 1287500 -19.691174 -19.691174 0.21670892 0.20279748 0.2721332 0.17519606 -19.691174 0 1287600 -19.691202 -19.691202 -0.056217142 -0.19898695 -0.011018342 0.041353866 -19.691202 0 1287700 -19.691203 -19.691203 0.05341921 0.06016231 0.046313063 0.053782257 -19.691203 0 1287800 -19.691203 -19.691203 0.0046836612 -0.018219821 -0.010027438 0.042298243 -19.691203 0 1287900 -19.691203 -19.691203 0.045155174 0.081239294 0.0067713117 0.047454916 -19.691203 0 1288000 -19.691203 -19.691203 -0.00039433756 -0.00065203811 0.00071075137 -0.0012417259 -19.691203 0 1288100 -19.691203 -19.691203 -9.2257198e-07 -1.5840341e-07 -7.0271189e-06 4.4178064e-06 -19.691203 0 1288164 -19.691203 -19.691203 2.460211e-08 -1.1894408e-07 4.9860723e-08 1.4288968e-07 -19.691203 0 Loop time of 10.618 on 1 procs for 705 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 = -19.6908495943 -19.6912027675 -19.6912027675 Force two-norm initial, final = 0.106639 1.34834e-09 Force max component initial, final = 0.0992426 5.99607e-10 Final line search alpha, max atom move = 0.5 2.99804e-10 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.338 | 10.338 | 10.338 | 0.0 | 97.36 Neigh | 0.061105 | 0.061105 | 0.061105 | 0.0 | 0.58 Comm | 0.059788 | 0.059788 | 0.059788 | 0.0 | 0.56 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.01 Other | | 0.1581 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134743 ave 134743 max 134743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134743 Ave neighs/atom = 1161.58 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 : 1288164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288164 -19.685764 -19.685764 6.6194981 -3.7631391 4.8343466 18.787287 -19.685764 0 1288200 -19.685977 -19.685977 0.73200741 1.6042665 -1.2031068 1.7948625 -19.685977 0 1288300 -19.685989 -19.685989 -0.33324438 -0.15880932 -0.039173674 -0.80175016 -19.685989 0 1288400 -19.68599 -19.68599 -0.083343083 -0.20289864 0.072832834 -0.11996344 -19.68599 0 1288500 -19.685991 -19.685991 -0.095849443 -0.26568907 -0.10491243 0.083053161 -19.685991 0 1288600 -19.685991 -19.685991 0.0048219431 -0.063418739 0.051233854 0.026650713 -19.685991 0 1288700 -19.685991 -19.685991 -0.012316541 -0.030614562 0.012918177 -0.019253237 -19.685991 0 1288800 -19.685991 -19.685991 -0.010560661 -0.028894906 -0.00255331 -0.00023376694 -19.685991 0 1288900 -19.685991 -19.685991 -0.0070293539 -0.0099395587 -0.0042142318 -0.0069342714 -19.685991 0 1289000 -19.685991 -19.685991 0.0025590632 0.004961135 0.0022530346 0.0004630199 -19.685991 0 1289100 -19.685991 -19.685991 -7.5601151e-05 -4.2898009e-05 -0.00046538862 0.00028148318 -19.685991 0 1289200 -19.685991 -19.685991 -9.293519e-05 0.00017209949 -0.00013738581 -0.00031351925 -19.685991 0 1289229 -19.685991 -19.685991 -1.4831019e-06 2.3297605e-08 2.5386559e-06 -7.011259e-06 -19.685991 0 Loop time of 15.9625 on 1 procs for 1065 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 = -19.6857642057 -19.6859911589 -19.6859911589 Force two-norm initial, final = 0.0843042 1.89669e-07 Force max component initial, final = 0.0788589 3.91273e-08 Final line search alpha, max atom move = 0.5 1.95637e-08 Iterations, force evaluations = 1065 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.597 | 15.597 | 15.597 | 0.0 | 97.71 Neigh | 0.038027 | 0.038027 | 0.038027 | 0.0 | 0.24 Comm | 0.087377 | 0.087377 | 0.087377 | 0.0 | 0.55 Output | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.00 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.01 Other | | 0.2385 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134733 ave 134733 max 134733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134733 Ave neighs/atom = 1161.49 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 : 1289229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289229 -19.682218 -19.682218 4.6310042 -2.5293884 3.2606194 13.161782 -19.682218 0 1289300 -19.682333 -19.682333 0.017093849 -0.029213481 0.11554135 -0.035046325 -19.682333 0 1289400 -19.682334 -19.682334 -0.019502628 -0.0096288498 0.0023826791 -0.051261712 -19.682334 0 1289500 -19.682334 -19.682334 -0.003095815 -0.0096258894 -0.013303345 0.013641789 -19.682334 0 1289600 -19.682334 -19.682334 -0.001587666 -0.0010871557 -0.00025929092 -0.0034165515 -19.682334 0 1289700 -19.682334 -19.682334 0.0017371108 0.0074294339 0.0095146377 -0.011732739 -19.682334 0 1289800 -19.682334 -19.682334 -0.00062022904 0.00034565667 -0.00050499417 -0.0017013496 -19.682334 0 1289900 -19.682334 -19.682334 -0.00021323147 -0.0010088344 -0.0020242925 0.0023934325 -19.682334 0 1290000 -19.682334 -19.682334 -7.8980686e-06 -7.3077192e-05 5.2124117e-07 4.8861745e-05 -19.682334 0 1290100 -19.682334 -19.682334 9.6416991e-07 9.4551262e-07 6.2890336e-07 1.3180937e-06 -19.682334 0 1290200 -19.682334 -19.682334 2.364144e-10 3.4962372e-09 1.8282983e-09 -4.6152923e-09 -19.682334 0 1290237 -19.682334 -19.682334 2.0170193e-09 9.4231424e-09 8.4632857e-09 -1.183537e-08 -19.682334 0 Loop time of 15.0691 on 1 procs for 1008 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6822183157 -19.6823343558 -19.6823343558 Force two-norm initial, final = 0.0588872 8.05021e-11 Force max component initial, final = 0.055257 4.96877e-11 Final line search alpha, max atom move = 1 4.96877e-11 Iterations, force evaluations = 1008 2013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.736 | 14.736 | 14.736 | 0.0 | 97.79 Neigh | 0.02292 | 0.02292 | 0.02292 | 0.0 | 0.15 Comm | 0.082124 | 0.082124 | 0.082124 | 0.0 | 0.54 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.01 Other | | 0.2266 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14007 ave 14007 max 14007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134676 ave 134676 max 134676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134676 Ave neighs/atom = 1161 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 : 1290237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290237 -19.680288 -19.680288 2.5608757 -1.3282141 1.7701746 7.2406666 -19.680288 0 1290300 -19.680327 -19.680327 -0.064230483 -0.068391169 -0.048863301 -0.075436978 -19.680327 0 1290400 -19.680328 -19.680328 0.0064740307 0.0018966808 0.00047000848 0.017055403 -19.680328 0 1290500 -19.680328 -19.680328 -0.028960069 -0.050673798 -0.025984075 -0.010222334 -19.680328 0 1290600 -19.680328 -19.680328 0.0034976725 -0.0049507241 0.0063890573 0.0090546843 -19.680328 0 1290700 -19.680328 -19.680328 -0.014279237 -0.031307788 -0.016605433 0.0050755086 -19.680328 0 1290800 -19.680328 -19.680328 0.00095181926 0.001143766 0.0013546298 0.00035706189 -19.680328 0 1290900 -19.680328 -19.680328 -0.0024535295 -0.0048223597 -0.0027801384 0.00024190974 -19.680328 0 1290984 -19.680328 -19.680328 -5.7049887e-05 9.8333284e-05 -0.00016634148 -0.00010314146 -19.680328 0 Loop time of 11.164 on 1 procs for 747 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 = -19.6802881701 -19.6803284477 -19.6803284477 Force two-norm initial, final = 0.0323986 1.11382e-06 Force max component initial, final = 0.0304028 6.98499e-07 Final line search alpha, max atom move = 0.5 3.4925e-07 Iterations, force evaluations = 747 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.915 | 10.915 | 10.915 | 0.0 | 97.77 Neigh | 0.01896 | 0.01896 | 0.01896 | 0.0 | 0.17 Comm | 0.061582 | 0.061582 | 0.061582 | 0.0 | 0.55 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.01 Other | | 0.1679 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134669 ave 134669 max 134669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134669 Ave neighs/atom = 1160.94 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 : 1290984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290984 -19.680003 -19.680003 0.42215541 -0.19265691 0.29888351 1.1602396 -19.680003 0 1291000 -19.68001 -19.68001 0.058124672 -0.27662735 0.29942632 0.15157504 -19.68001 0 1291100 -19.680011 -19.680011 0.065714549 0.078145135 0.067635223 0.051363288 -19.680011 0 1291200 -19.680011 -19.680011 0.012698366 -0.027042127 0.021469821 0.043667403 -19.680011 0 1291300 -19.680011 -19.680011 -0.00069430438 -0.0045166459 0.0043289274 -0.0018951947 -19.680011 0 1291400 -19.680011 -19.680011 -0.002032557 0.0018497151 -0.003250491 -0.0046968952 -19.680011 0 1291500 -19.680011 -19.680011 1.2675149e-05 -6.1072954e-05 -8.0585966e-05 0.00017968437 -19.680011 0 1291600 -19.680011 -19.680011 9.8645818e-05 3.0734884e-05 2.492527e-05 0.0002402773 -19.680011 0 1291653 -19.680011 -19.680011 -2.4494323e-05 -2.6673238e-05 -4.1701861e-05 -5.1078686e-06 -19.680011 0 Loop time of 9.99429 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6800032027 -19.6800114859 -19.6800114859 Force two-norm initial, final = 0.00581685 2.09086e-07 Force max component initial, final = 0.00487211 1.75118e-07 Final line search alpha, max atom move = 1 1.75118e-07 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7768 | 9.7768 | 9.7768 | 0.0 | 97.82 Neigh | 0.011528 | 0.011528 | 0.011528 | 0.0 | 0.12 Comm | 0.054432 | 0.054432 | 0.054432 | 0.0 | 0.54 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.00071526 | 0.00071526 | 0.00071526 | 0.0 | 0.01 Other | | 0.1506 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134671 ave 134671 max 134671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134671 Ave neighs/atom = 1160.96 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 : 1291653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291653 -19.681367 -19.681367 -1.6442686 0.92019195 -1.1162077 -4.7367899 -19.681367 0 1291700 -19.681388 -19.681388 0.07223204 0.097961963 0.11524982 0.0034843341 -19.681388 0 1291800 -19.681389 -19.681389 -0.013824212 -0.012636595 -0.055452162 0.026616122 -19.681389 0 1291900 -19.681389 -19.681389 -0.024421538 -0.023100346 -0.034889517 -0.015274751 -19.681389 0 1292000 -19.681389 -19.681389 -0.023657723 -0.025882917 0.0095927264 -0.054682977 -19.681389 0 1292100 -19.681389 -19.681389 0.0093941129 0.010598544 0.010707905 0.0068758892 -19.681389 0 1292200 -19.681389 -19.681389 0.0012349623 0.0013710233 0.0014092206 0.00092464311 -19.681389 0 1292300 -19.681389 -19.681389 1.1192488e-05 1.1995467e-05 2.0321619e-05 1.2603787e-06 -19.681389 0 1292359 -19.681389 -19.681389 8.8566236e-10 -2.9585596e-08 -1.6858409e-09 3.3928424e-08 -19.681389 0 Loop time of 10.6054 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6813667043 -19.6813889233 -19.6813889233 Force two-norm initial, final = 0.021283 6.68517e-09 Force max component initial, final = 0.0198911 1.64013e-09 Final line search alpha, max atom move = 0.5 8.20065e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.368 | 10.368 | 10.368 | 0.0 | 97.76 Neigh | 0.019086 | 0.019086 | 0.019086 | 0.0 | 0.18 Comm | 0.05829 | 0.05829 | 0.05829 | 0.0 | 0.55 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.01 Other | | 0.1593 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134646 ave 134646 max 134646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134646 Ave neighs/atom = 1160.74 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 : 1292359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292359 -19.684357 -19.684357 -3.6412289 2.0128949 -2.5130659 -10.423516 -19.684357 0 1292400 -19.684427 -19.684427 0.24853009 1.4132209 0.1509432 -0.8185738 -19.684427 0 1292500 -19.684433 -19.684433 -0.026501196 -0.33161097 0.37018886 -0.11808148 -19.684433 0 1292600 -19.684435 -19.684435 0.23132236 0.2085532 0.097237282 0.3881766 -19.684435 0 1292700 -19.684436 -19.684436 -0.12088847 0.0079927593 -0.18579983 -0.18485833 -19.684436 0 1292800 -19.684436 -19.684436 -0.0031291745 -0.0014397017 -0.0066099689 -0.0013378528 -19.684436 0 1292900 -19.684436 -19.684436 -0.00074021928 -0.0039606277 0.00076836765 0.00097160221 -19.684436 0 1293000 -19.684436 -19.684436 -0.0010842727 -0.0079296082 0.00047597661 0.0042008134 -19.684436 0 1293100 -19.684436 -19.684436 -0.0016152015 -0.0012758099 -0.0014845421 -0.0020852523 -19.684436 0 1293200 -19.684436 -19.684436 -0.00055166567 -0.0013419123 -0.0012455706 0.00093248598 -19.684436 0 1293300 -19.684436 -19.684436 0.00015788228 4.3356159e-05 5.4969984e-05 0.0003753207 -19.684436 0 1293400 -19.684436 -19.684436 1.1629631e-05 1.604192e-05 1.6174932e-05 2.6720412e-06 -19.684436 0 1293500 -19.684436 -19.684436 1.8598364e-06 3.0767768e-06 -3.7346414e-07 2.8761964e-06 -19.684436 0 1293593 -19.684436 -19.684436 -1.8490948e-06 -2.0741325e-06 -1.3290815e-06 -2.1440705e-06 -19.684436 0 Loop time of 18.4624 on 1 procs for 1234 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6843566426 -19.6844363447 -19.6844363447 Force two-norm initial, final = 0.0465914 1.65075e-08 Force max component initial, final = 0.0437689 9.00318e-09 Final line search alpha, max atom move = 1 9.00318e-09 Iterations, force evaluations = 1234 2465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.058 | 18.058 | 18.058 | 0.0 | 97.81 Neigh | 0.026946 | 0.026946 | 0.026946 | 0.0 | 0.15 Comm | 0.10026 | 0.10026 | 0.10026 | 0.0 | 0.54 Output | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.00 Modify | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.01 Other | | 0.2757 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134656 ave 134656 max 134656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134656 Ave neighs/atom = 1160.83 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 : 1293593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293593 -19.688911 -19.688911 -5.4674913 3.0824072 -3.8633372 -15.621544 -19.688911 0 1293600 -19.689027 -19.689027 -1.141952 -1.8293201 -2.0646341 0.46809818 -19.689027 0 1293700 -19.689078 -19.689078 0.51780817 0.75248651 -0.27277814 1.0737161 -19.689078 0 1293800 -19.689084 -19.689084 0.029396326 0.042621677 -0.0030142507 0.048581551 -19.689084 0 1293900 -19.689084 -19.689084 -0.021557534 -0.056260465 -0.10695605 0.098543913 -19.689084 0 1294000 -19.689084 -19.689084 -0.0016065104 0.00049309761 -0.0012129121 -0.0040997167 -19.689084 0 1294100 -19.689084 -19.689084 -0.0015784475 0.010443174 -9.7001955e-05 -0.015081515 -19.689084 0 1294200 -19.689084 -19.689084 4.0769953e-05 0.00023789042 8.4114141e-05 -0.00019969471 -19.689084 0 1294300 -19.689084 -19.689084 -1.0774445e-05 7.9889118e-05 5.7665051e-05 -0.0001698775 -19.689084 0 1294400 -19.689084 -19.689084 -5.0764887e-05 -4.9702366e-05 -5.4632838e-05 -4.7959457e-05 -19.689084 0 1294442 -19.689084 -19.689084 2.5879844e-06 -1.5520487e-05 1.5826071e-05 7.4583694e-06 -19.689084 0 Loop time of 12.7065 on 1 procs for 849 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6889112064 -19.6890843267 -19.6890843267 Force two-norm initial, final = 0.0699107 9.83905e-08 Force max component initial, final = 0.065588 6.64365e-08 Final line search alpha, max atom move = 1 6.64365e-08 Iterations, force evaluations = 849 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.4 | 12.4 | 12.4 | 0.0 | 97.58 Neigh | 0.045521 | 0.045521 | 0.045521 | 0.0 | 0.36 Comm | 0.070565 | 0.070565 | 0.070565 | 0.0 | 0.56 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.01 Other | | 0.1896 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134674 ave 134674 max 134674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134674 Ave neighs/atom = 1160.98 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 : 1294442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294442 -19.69489 -19.69489 -7.0315737 4.1621457 -5.1969729 -20.059894 -19.69489 0 1294500 -19.69517 -19.69517 -0.13649637 -0.91327304 0.083642308 0.42014163 -19.69517 0 1294600 -19.695175 -19.695175 0.11486465 0.081271656 0.041756355 0.22156594 -19.695175 0 1294700 -19.695175 -19.695175 0.070823347 0.062186037 0.13238509 0.017898919 -19.695175 0 1294800 -19.695176 -19.695176 0.036524033 0.086749556 0.06225295 -0.039430408 -19.695176 0 1294900 -19.695177 -19.695177 0.10416671 0.099743124 0.1339823 0.078774709 -19.695177 0 1295000 -19.695177 -19.695177 0.012857889 0.011345335 0.014453921 0.012774411 -19.695177 0 1295100 -19.695177 -19.695177 -0.0029471281 -0.0037707464 -7.7257209e-05 -0.0049933807 -19.695177 0 1295200 -19.695177 -19.695177 -0.0052144065 -0.0097527111 8.9230972e-05 -0.0059797393 -19.695177 0 1295300 -19.695177 -19.695177 -0.00055230875 -0.0015324261 -0.0003853461 0.00026084595 -19.695177 0 1295400 -19.695177 -19.695177 2.3697912e-05 0.00094256151 9.000313e-05 -0.0009614709 -19.695177 0 1295482 -19.695177 -19.695177 -0.00020132728 -0.00070140034 1.2414836e-05 8.5003663e-05 -19.695177 0 Loop time of 15.5633 on 1 procs for 1040 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6948901581 -19.6951771198 -19.6951771198 Force two-norm initial, final = 0.09015 3.10089e-06 Force max component initial, final = 0.0842077 2.94348e-06 Final line search alpha, max atom move = 1 2.94348e-06 Iterations, force evaluations = 1040 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.207 | 15.207 | 15.207 | 0.0 | 97.71 Neigh | 0.036123 | 0.036123 | 0.036123 | 0.0 | 0.23 Comm | 0.084877 | 0.084877 | 0.084877 | 0.0 | 0.55 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.00 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.01 Other | | 0.2334 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134690 ave 134690 max 134690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134690 Ave neighs/atom = 1161.12 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 : 1295482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295482 -19.702013 -19.702013 -8.2284993 5.2320795 -6.493324 -23.424253 -19.702013 0 1295500 -19.702347 -19.702347 -0.027778162 2.3446016 0.19037236 -2.6183085 -19.702347 0 1295600 -19.702406 -19.702406 -0.29867245 -0.15937421 -0.42406643 -0.31257672 -19.702406 0 1295700 -19.702408 -19.702408 -0.19301838 -0.32736741 -0.14375698 -0.10793073 -19.702408 0 1295800 -19.702408 -19.702408 -0.037494568 -0.10032056 -0.023795908 0.011632767 -19.702408 0 1295900 -19.702408 -19.702408 -0.00014047007 -0.00071961245 0.00083702219 -0.00053881996 -19.702408 0 1295985 -19.702408 -19.702408 -4.4665084e-05 -7.8620441e-05 2.5911052e-05 -8.1285864e-05 -19.702408 0 Loop time of 7.61747 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7020131616 -19.7024076521 -19.7024076521 Force two-norm initial, final = 0.106005 6.46598e-07 Force max component initial, final = 0.0983083 3.4116e-07 Final line search alpha, max atom move = 0.5 1.7058e-07 Iterations, force evaluations = 503 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3691 | 7.3691 | 7.3691 | 0.0 | 96.74 Neigh | 0.089145 | 0.089145 | 0.089145 | 0.0 | 1.17 Comm | 0.045469 | 0.045469 | 0.045469 | 0.0 | 0.60 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.00 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.01 Other | | 0.1131 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134754 ave 134754 max 134754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134754 Ave neighs/atom = 1161.67 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 : 1295985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295985 -19.709754 -19.709754 -8.8037369 6.2444587 -7.6954745 -24.960195 -19.709754 0 1296000 -19.710126 -19.710126 1.0183144 0.73626961 0.80782967 1.5108439 -19.710126 0 1296100 -19.710206 -19.710206 0.015932013 -0.37195708 0.058932616 0.36082051 -19.710206 0 1296200 -19.710207 -19.710207 0.019417976 0.022128761 0.0087576499 0.027367518 -19.710207 0 1296300 -19.710208 -19.710208 -0.0017711079 -0.0044457231 0.00076876303 -0.0016363637 -19.710208 0 1296400 -19.710208 -19.710208 -4.9961649e-05 -7.2875349e-05 -7.4109273e-05 -2.9003246e-06 -19.710208 0 1296442 -19.710208 -19.710208 4.3793152e-06 1.5614308e-07 8.8413357e-06 4.1404667e-06 -19.710208 0 Loop time of 6.91418 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7097543716 -19.710207526 -19.710207526 Force two-norm initial, final = 0.11443 4.87801e-08 Force max component initial, final = 0.104727 3.7089e-08 Final line search alpha, max atom move = 0.5 1.85445e-08 Iterations, force evaluations = 457 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7 | 6.7 | 6.7 | 0.0 | 96.90 Neigh | 0.070208 | 0.070208 | 0.070208 | 0.0 | 1.02 Comm | 0.040805 | 0.040805 | 0.040805 | 0.0 | 0.59 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.01 Other | | 0.1025 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134898 ave 134898 max 134898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134898 Ave neighs/atom = 1162.91 Neighbor list builds = 37 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296442 -19.717217 -19.717217 -8.2639353 7.392019 -8.6347207 -23.549104 -19.717217 0 1296500 -19.717603 -19.717603 1.3952559 2.3200768 2.8515408 -0.98584983 -19.717603 0 1296600 -19.71762 -19.71762 -0.084628421 0.10139064 -0.89250786 0.53723196 -19.71762 0 1296700 -19.717624 -19.717624 0.29928121 0.49788032 0.25143387 0.14852945 -19.717624 0 1296800 -19.717628 -19.717628 -0.10288163 -1.3554678 0.1630205 0.88380242 -19.717628 0 1296900 -19.717629 -19.717629 0.011043815 -0.038549391 0.08273825 -0.011057413 -19.717629 0 1297000 -19.71763 -19.71763 0.053815278 -0.029493276 0.061428225 0.12951089 -19.71763 0 1297100 -19.71763 -19.71763 0.025021045 -0.010428938 -0.012772492 0.098264565 -19.71763 0 1297200 -19.71763 -19.71763 -0.08937356 -0.14441836 -0.082898203 -0.040804121 -19.71763 0 1297300 -19.71763 -19.71763 0.0052153908 0.0058097933 -0.0010230013 0.01085938 -19.71763 0 1297400 -19.71763 -19.71763 0.00016342794 0.0019055695 0.0013585273 -0.0027738129 -19.71763 0 1297500 -19.71763 -19.71763 5.0782699e-06 -0.0040139898 0.0033728339 0.00065639074 -19.71763 0 1297552 -19.71763 -19.71763 -0.00024312181 -0.00063030916 -0.000339002 0.00023994573 -19.71763 0 Loop time of 16.7019 on 1 procs for 1110 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7172166591 -19.7176300353 -19.7176300353 Force two-norm initial, final = 0.111324 3.65514e-06 Force max component initial, final = 0.098779 2.64274e-06 Final line search alpha, max atom move = 1 2.64274e-06 Iterations, force evaluations = 1110 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.264 | 16.264 | 16.264 | 0.0 | 97.38 Neigh | 0.09238 | 0.09238 | 0.09238 | 0.0 | 0.55 Comm | 0.094012 | 0.094012 | 0.094012 | 0.0 | 0.56 Output | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.00 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.01 Other | | 0.2499 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134927 ave 134927 max 134927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134927 Ave neighs/atom = 1163.16 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 : 1297552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297552 -19.723038 -19.723038 -6.302985 8.3246298 -9.1274254 -18.106159 -19.723038 0 1297600 -19.723284 -19.723284 0.40737034 1.1364763 -1.1900081 1.2756428 -19.723284 0 1297700 -19.723299 -19.723299 0.13099418 0.18209364 0.14913528 0.061753618 -19.723299 0 1297800 -19.723299 -19.723299 0.0088186416 -0.0027090903 -0.040722612 0.069887627 -19.723299 0 1297900 -19.7233 -19.7233 -0.10773147 -0.096055822 0.03568885 -0.26282744 -19.7233 0 1298000 -19.7233 -19.7233 -0.00054051425 -0.00019059341 0.00033637213 -0.0017673215 -19.7233 0 1298100 -19.7233 -19.7233 -0.0014743674 -0.00081725125 -0.00098540531 -0.0026204457 -19.7233 0 1298200 -19.7233 -19.7233 -3.9467238e-05 -1.8648515e-05 -6.2395928e-06 -9.3513605e-05 -19.7233 0 1298300 -19.7233 -19.7233 5.3884892e-05 6.6294459e-05 4.6944324e-06 9.0665783e-05 -19.7233 0 1298374 -19.7233 -19.7233 -3.1282734e-05 -0.00010588334 -6.3772737e-06 1.8412407e-05 -19.7233 0 Loop time of 12.3592 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7230382732 -19.7232999961 -19.7232999961 Force two-norm initial, final = 0.0931531 4.52653e-07 Force max component initial, final = 0.0759287 4.43847e-07 Final line search alpha, max atom move = 1 4.43847e-07 Iterations, force evaluations = 822 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.04 | 12.04 | 12.04 | 0.0 | 97.42 Neigh | 0.063784 | 0.063784 | 0.063784 | 0.0 | 0.52 Comm | 0.069586 | 0.069586 | 0.069586 | 0.0 | 0.56 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.01 Other | | 0.1847 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134923 ave 134923 max 134923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134923 Ave neighs/atom = 1163.13 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 : 1298374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298374 -19.72551 -19.72551 -2.5172221 9.0202703 -8.969173 -7.6027635 -19.72551 0 1298400 -19.725591 -19.725591 -1.7144765 0.15185009 -3.6549578 -1.6403217 -19.725591 0 1298500 -19.725599 -19.725599 0.11476839 0.32252898 0.071209951 -0.04943375 -19.725599 0 1298600 -19.7256 -19.7256 0.095985081 0.20460515 0.26622384 -0.18287375 -19.7256 0 1298700 -19.7256 -19.7256 0.027848246 -0.0046827267 0.022316258 0.065911207 -19.7256 0 1298800 -19.725601 -19.725601 0.0076281016 0.0037271908 -0.0063772477 0.025534362 -19.725601 0 1298900 -19.725601 -19.725601 -0.028536983 -0.020836451 0.011642881 -0.076417378 -19.725601 0 1299000 -19.725601 -19.725601 -0.0088450033 -0.015043709 -0.0013429391 -0.010148362 -19.725601 0 1299080 -19.725601 -19.725601 9.060771e-07 -5.985917e-06 5.048344e-06 3.6558043e-06 -19.725601 0 Loop time of 10.5698 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7255103471 -19.7256011683 -19.7256011683 Force two-norm initial, final = 0.0627401 8.59159e-07 Force max component initial, final = 0.0378196 1.78267e-07 Final line search alpha, max atom move = 0.5 8.91333e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.323 | 10.323 | 10.323 | 0.0 | 97.66 Neigh | 0.029896 | 0.029896 | 0.029896 | 0.0 | 0.28 Comm | 0.058059 | 0.058059 | 0.058059 | 0.0 | 0.55 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.01 Other | | 0.1582 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134869 ave 134869 max 134869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134869 Ave neighs/atom = 1162.66 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 : 1299080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299080 -19.723119 -19.723119 3.0052268 9.1691638 -7.9749122 7.8214289 -19.723119 0 1299100 -19.723213 -19.723213 -0.64902222 -1.1820621 -0.70579356 -0.059211026 -19.723213 0 1299200 -19.72323 -19.72323 -0.0095633097 0.019877523 0.012156295 -0.060723747 -19.72323 0 1299300 -19.723231 -19.723231 -0.048554866 -0.13303823 0.045185054 -0.057811424 -19.723231 0 1299400 -19.723231 -19.723231 -0.047689012 -0.0083651076 -0.045318563 -0.089383366 -19.723231 0 1299500 -19.723232 -19.723232 0.07659719 0.11329802 -0.10138107 0.21787462 -19.723232 0 1299600 -19.723232 -19.723232 0.013699048 0.02940166 0.008132667 0.0035628175 -19.723232 0 1299700 -19.723232 -19.723232 -0.00082709451 0.0038338676 -0.002234754 -0.0040803971 -19.723232 0 1299800 -19.723232 -19.723232 0.00062362976 0.0015905156 0.00019233804 8.8035613e-05 -19.723232 0 1299900 -19.723232 -19.723232 2.4180746e-05 1.6436403e-05 4.9790064e-05 6.3157709e-06 -19.723232 0 1300000 -19.723232 -19.723232 9.604667e-08 -5.2453621e-08 1.9711273e-07 1.434809e-07 -19.723232 0 1300100 -19.723232 -19.723232 3.1922984e-09 8.8516664e-09 -1.9822463e-09 2.707475e-09 -19.723232 0 1300131 -19.723232 -19.723232 -1.6044891e-09 -1.5191901e-09 -5.0855038e-09 1.7912265e-09 -19.723232 0 Loop time of 15.7156 on 1 procs for 1051 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7231191059 -19.7232320058 -19.7232320058 Force two-norm initial, final = 0.0614685 2.35393e-11 Force max component initial, final = 0.0384411 2.13259e-11 Final line search alpha, max atom move = 1 2.13259e-11 Iterations, force evaluations = 1051 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.375 | 15.375 | 15.375 | 0.0 | 97.83 Neigh | 0.018704 | 0.018704 | 0.018704 | 0.0 | 0.12 Comm | 0.085048 | 0.085048 | 0.085048 | 0.0 | 0.54 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.00 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.01 Other | | 0.235 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134887 ave 134887 max 134887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134887 Ave neighs/atom = 1162.82 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 : 1300131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300131 -19.715401 -19.715401 9.2457254 8.4211866 -6.2802916 25.596281 -19.715401 0 1300200 -19.715874 -19.715874 -0.007495026 0.021029554 0.26254958 -0.30606421 -19.715874 0 1300300 -19.715886 -19.715886 -0.024258657 0.042938993 0.019239154 -0.13495412 -19.715886 0 1300400 -19.715886 -19.715886 0.076106086 -0.17848882 0.099470504 0.30733657 -19.715886 0 1300500 -19.715887 -19.715887 0.048896485 -0.054352905 -0.01911495 0.22015731 -19.715887 0 1300600 -19.715888 -19.715888 0.024937901 0.023731319 0.11865745 -0.067575065 -19.715888 0 1300700 -19.715888 -19.715888 -0.011185879 -0.030044397 -0.015227358 0.011714117 -19.715888 0 1300800 -19.715888 -19.715888 0.0089893786 0.0051591367 0.0072172845 0.014591715 -19.715888 0 1300900 -19.715888 -19.715888 0.00089331142 0.0028472427 0.002167338 -0.0023346465 -19.715888 0 1300924 -19.715888 -19.715888 9.9112609e-05 0.0009573827 -0.001098204 0.00043815917 -19.715888 0 Loop time of 11.9283 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7154008273 -19.7158879717 -19.7158879717 Force two-norm initial, final = 0.118166 6.75738e-06 Force max component initial, final = 0.107319 4.60623e-06 Final line search alpha, max atom move = 1 4.60623e-06 Iterations, force evaluations = 793 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.606 | 11.606 | 11.606 | 0.0 | 97.30 Neigh | 0.075491 | 0.075491 | 0.075491 | 0.0 | 0.63 Comm | 0.067317 | 0.067317 | 0.067317 | 0.0 | 0.56 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.01 Other | | 0.1783 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134826 ave 134826 max 134826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134826 Ave neighs/atom = 1162.29 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 : 1300924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300924 -19.703373 -19.703373 14.709881 6.7040608 -4.2963085 41.72189 -19.703373 0 1301000 -19.704451 -19.704451 0.17608489 0.093156662 0.16049557 0.27460242 -19.704451 0 1301100 -19.704474 -19.704474 -0.03308419 -0.016152448 -0.039042741 -0.044057383 -19.704474 0 1301200 -19.704475 -19.704475 -0.011657235 0.0066474252 -0.0053749366 -0.036244194 -19.704475 0 1301300 -19.704475 -19.704475 0.00061614228 0.00052123138 0.00098552944 0.00034166604 -19.704475 0 1301400 -19.704475 -19.704475 0.0017727192 0.0017664494 0.0041154262 -0.00056371807 -19.704475 0 1301500 -19.704475 -19.704475 0.00021398487 0.0004878032 0.00016839481 -1.4243393e-05 -19.704475 0 1301600 -19.704475 -19.704475 0.00014917794 0.00030529234 0.00017942856 -3.7187066e-05 -19.704475 0 1301700 -19.704475 -19.704475 -4.7287622e-05 1.3796197e-05 -0.00018627134 3.0612282e-05 -19.704475 0 1301800 -19.704475 -19.704475 -2.9647548e-06 8.7336257e-07 -6.972801e-06 -2.7948259e-06 -19.704475 0 1301900 -19.704475 -19.704475 -3.1118118e-07 -6.4599491e-08 -4.9498843e-07 -3.7395562e-07 -19.704475 0 1302000 -19.704475 -19.704475 -1.3578846e-09 -4.8238212e-09 -2.9175376e-09 3.6677052e-09 -19.704475 0 1302100 -19.704475 -19.704475 -2.6464932e-09 -6.8209897e-09 -6.6581323e-10 -4.5267668e-10 -19.704475 0 1302136 -19.704475 -19.704475 -3.1925123e-11 -8.892834e-11 -1.0784793e-10 1.010009e-10 -19.704475 0 Loop time of 18.1636 on 1 procs for 1212 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7033728816 -19.7044746807 -19.7044746807 Force two-norm initial, final = 0.181428 1.30715e-12 Force max component initial, final = 0.174974 4.52501e-13 Final line search alpha, max atom move = 1 4.52501e-13 Iterations, force evaluations = 1212 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.71 | 17.71 | 17.71 | 0.0 | 97.51 Neigh | 0.079275 | 0.079275 | 0.079275 | 0.0 | 0.44 Comm | 0.10128 | 0.10128 | 0.10128 | 0.0 | 0.56 Output | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.00 Modify | 0.0012693 | 0.0012693 | 0.0012693 | 0.0 | 0.01 Other | | 0.2708 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134814 ave 134814 max 134814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134814 Ave neighs/atom = 1162.19 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 : 1302136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302136 -19.688975 -19.688975 18.325319 4.4470865 -2.455622 52.984493 -19.688975 0 1302200 -19.690571 -19.690571 -0.076251494 0.49971241 0.047753135 -0.77622002 -19.690571 0 1302300 -19.690618 -19.690618 0.23776425 0.38653376 0.038401494 0.28835751 -19.690618 0 1302400 -19.690621 -19.690621 -0.15159552 -0.39186072 -0.30424656 0.24132071 -19.690621 0 1302500 -19.690623 -19.690623 0.024525304 0.029452787 0.049482308 -0.0053591838 -19.690623 0 1302600 -19.690624 -19.690624 -0.026642526 -0.0422006 -0.017642689 -0.020084289 -19.690624 0 1302700 -19.690624 -19.690624 -0.00019193026 -0.00013783171 -0.00041302762 -2.4931461e-05 -19.690624 0 1302800 -19.690624 -19.690624 -1.4653747e-05 2.7927114e-05 -7.2981491e-06 -6.4590206e-05 -19.690624 0 1302855 -19.690624 -19.690624 8.5328208e-07 2.9002091e-06 -9.0421124e-07 5.6384833e-07 -19.690624 0 Loop time of 10.8414 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6889747622 -19.6906243388 -19.6906243388 Force two-norm initial, final = 0.227337 3.06519e-08 Force max component initial, final = 0.222296 1.21751e-08 Final line search alpha, max atom move = 0.5 6.08753e-09 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.509 | 10.509 | 10.509 | 0.0 | 96.93 Neigh | 0.10653 | 0.10653 | 0.10653 | 0.0 | 0.98 Comm | 0.063583 | 0.063583 | 0.063583 | 0.0 | 0.59 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.00 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.01 Other | | 0.1613 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134764 ave 134764 max 134764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134764 Ave neighs/atom = 1161.76 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302855 -19.674061 -19.674061 19.719281 2.0920115 -1.1185592 58.18439 -19.674061 0 1302900 -19.67588 -19.67588 0.36175244 -6.3945669 6.0755805 1.4042437 -19.67588 0 1303000 -19.675967 -19.675967 0.13016283 0.21972224 0.25240653 -0.081640264 -19.675967 0 1303100 -19.675969 -19.675969 0.23421378 -0.018852933 0.16193689 0.55955739 -19.675969 0 1303200 -19.67597 -19.67597 -0.042847234 -0.035433602 0.034010263 -0.12711836 -19.67597 0 1303300 -19.675971 -19.675971 -0.0015980381 -0.0090847038 0.0056111903 -0.0013206007 -19.675971 0 1303400 -19.675971 -19.675971 -1.3144798e-05 6.2158614e-05 -4.7018456e-05 -5.4574553e-05 -19.675971 0 1303500 -19.675971 -19.675971 -8.2365192e-06 -1.8725712e-05 4.3492258e-06 -1.0333071e-05 -19.675971 0 1303566 -19.675971 -19.675971 3.1623076e-09 -2.1689209e-07 -5.2791893e-08 2.7917091e-07 -19.675971 0 Loop time of 10.715 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6740606708 -19.6759709615 -19.6759709615 Force two-norm initial, final = 0.248722 2.38885e-09 Force max component initial, final = 0.244235 1.17176e-09 Final line search alpha, max atom move = 0.5 5.85879e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.373 | 10.373 | 10.373 | 0.0 | 96.80 Neigh | 0.11907 | 0.11907 | 0.11907 | 0.0 | 1.11 Comm | 0.063673 | 0.063673 | 0.063673 | 0.0 | 0.59 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.01 Other | | 0.1586 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134702 ave 134702 max 134702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134702 Ave neighs/atom = 1161.22 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 : 1303566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303566 -19.659851 -19.659851 19.419443 0.20611562 -0.23801956 58.290232 -19.659851 0 1303600 -19.661562 -19.661562 10.373306 6.8916985 11.078936 13.149283 -19.661562 0 1303700 -19.66172 -19.66172 0.21160945 0.19851324 -0.12188192 0.55819703 -19.66172 0 1303800 -19.661724 -19.661724 -0.046438606 -0.25682692 -0.20646385 0.32397495 -19.661724 0 1303900 -19.661725 -19.661725 0.095972987 0.074058942 -0.057770777 0.2716308 -19.661725 0 1304000 -19.661727 -19.661727 0.0028098878 0.01674831 -0.025367021 0.017048375 -19.661727 0 1304100 -19.661727 -19.661727 4.3842073e-05 -0.00021917555 2.2940993e-05 0.00032776078 -19.661727 0 1304168 -19.661727 -19.661727 9.6111038e-06 1.5066854e-05 2.5311845e-06 1.1235273e-05 -19.661727 0 Loop time of 9.14475 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6598512528 -19.661726889 -19.661726889 Force two-norm initial, final = 0.24899 7.98612e-08 Force max component initial, final = 0.244817 6.33237e-08 Final line search alpha, max atom move = 1 6.33237e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8088 | 8.8088 | 8.8088 | 0.0 | 96.33 Neigh | 0.14363 | 0.14363 | 0.14363 | 0.0 | 1.57 Comm | 0.056346 | 0.056346 | 0.056346 | 0.0 | 0.62 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.01 Other | | 0.135 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134569 ave 134569 max 134569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134569 Ave neighs/atom = 1160.08 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 : 1304168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304168 -19.64697 -19.64697 17.986937 -1.1921281 0.24034515 54.912594 -19.64697 0 1304200 -19.648464 -19.648464 1.2736107 4.0908191 7.2876672 -7.5576542 -19.648464 0 1304300 -19.648615 -19.648615 -0.61620015 -1.5397855 0.31844089 -0.62725585 -19.648615 0 1304400 -19.648619 -19.648619 -0.003093122 0.0047619047 -0.014776497 0.00073522647 -19.648619 0 1304500 -19.64862 -19.64862 -0.016910214 -0.010887859 -0.025336855 -0.014505927 -19.64862 0 1304580 -19.64862 -19.64862 -0.00039969704 0.00086644813 -0.0022722638 0.00020672456 -19.64862 0 Loop time of 6.29339 on 1 procs for 412 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6469700174 -19.6486196058 -19.6486196058 Force two-norm initial, final = 0.23464 1.06301e-05 Force max component initial, final = 0.230763 9.55361e-06 Final line search alpha, max atom move = 1 9.55361e-06 Iterations, force evaluations = 412 823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0217 | 6.0217 | 6.0217 | 0.0 | 95.68 Neigh | 0.13796 | 0.13796 | 0.13796 | 0.0 | 2.19 Comm | 0.040418 | 0.040418 | 0.040418 | 0.0 | 0.64 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.01 Other | | 0.09278 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134454 ave 134454 max 134454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134454 Ave neighs/atom = 1159.09 Neighbor list builds = 73 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1304580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304580 -19.635671 -19.635671 15.995155 -2.0173827 0.4776553 49.525191 -19.635671 0 1304600 -19.636836 -19.636836 -5.5831564 -7.9279506 -13.084323 4.2628048 -19.636836 0 1304700 -19.636997 -19.636997 0.059406785 -0.0067021162 0.12720601 0.057716458 -19.636997 0 1304800 -19.637007 -19.637007 0.066072082 -0.18623224 0.41028183 -0.025833346 -19.637007 0 1304900 -19.637011 -19.637011 -0.05173492 -0.16471412 -0.056993348 0.066502711 -19.637011 0 1305000 -19.637012 -19.637012 -0.03266583 -0.038373455 -0.026548702 -0.033075333 -19.637012 0 1305100 -19.637012 -19.637012 0.004927782 0.014598233 -0.002132146 0.0023172594 -19.637012 0 1305200 -19.637012 -19.637012 4.9935581e-05 0.00011676185 -0.00049752493 0.00053056983 -19.637012 0 1305289 -19.637012 -19.637012 2.7312216e-07 -2.0618408e-05 1.9225627e-05 2.2121467e-06 -19.637012 0 Loop time of 10.6507 on 1 procs for 709 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 = -19.6356706754 -19.6370117014 -19.6370117014 Force two-norm initial, final = 0.211777 2.18514e-07 Force max component initial, final = 0.208239 8.67455e-08 Final line search alpha, max atom move = 0.5 4.33727e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.338 | 10.338 | 10.338 | 0.0 | 97.07 Neigh | 0.091118 | 0.091118 | 0.091118 | 0.0 | 0.86 Comm | 0.061865 | 0.061865 | 0.061865 | 0.0 | 0.58 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.00081658 | 0.00081658 | 0.00081658 | 0.0 | 0.01 Other | | 0.1584 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134334 ave 134334 max 134334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134334 Ave neighs/atom = 1158.05 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 : 1305289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305289 -19.639917 -19.639917 -3.6684812 -0.73124033 1.1132327 -11.387436 -19.639917 0 1305300 -19.639984 -19.639984 -0.67844666 -0.88662144 -0.37229091 -0.77642764 -19.639984 0 1305400 -19.639995 -19.639995 -0.21270188 -0.47290057 0.021868242 -0.18707331 -19.639995 0 1305500 -19.639997 -19.639997 0.01251988 -0.086404824 0.3406124 -0.21664794 -19.639997 0 1305600 -19.639998 -19.639998 -0.070871765 0.0514576 -0.090868611 -0.17320428 -19.639998 0 1305700 -19.64 -19.64 -0.01890419 0.16860783 0.12269374 -0.34801413 -19.64 0 1305800 -19.64 -19.64 -0.0014892682 -0.0021767901 -0.00099988784 -0.0012911267 -19.64 0 1305900 -19.64 -19.64 0.00063500936 0.0011426011 1.823063e-06 0.00076060387 -19.64 0 1306000 -19.64 -19.64 9.4213424e-08 -4.5582497e-06 5.2325811e-06 -3.9169116e-07 -19.64 0 1306100 -19.64 -19.64 -3.1611259e-06 -3.1502713e-06 2.2063028e-06 -8.5394091e-06 -19.64 0 1306200 -19.64 -19.64 1.3559357e-08 -9.0275009e-09 3.0018829e-08 1.9686741e-08 -19.64 0 1306250 -19.64 -19.64 -2.1639937e-09 -1.3104043e-09 -2.025393e-10 -4.9790374e-09 -19.64 0 Loop time of 14.4225 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6399169824 -19.6399996104 -19.6399996104 Force two-norm initial, final = 0.0489724 2.51773e-11 Force max component initial, final = 0.0479053 2.09462e-11 Final line search alpha, max atom move = 1 2.09462e-11 Iterations, force evaluations = 961 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.099 | 14.099 | 14.099 | 0.0 | 97.76 Neigh | 0.026667 | 0.026667 | 0.026667 | 0.0 | 0.18 Comm | 0.078546 | 0.078546 | 0.078546 | 0.0 | 0.54 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0011106 | 0.0011106 | 0.0011106 | 0.0 | 0.01 Other | | 0.2164 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134398 ave 134398 max 134398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134398 Ave neighs/atom = 1158.6 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 : 1306250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306250 -19.628985 -19.628985 13.755854 -2.5273541 0.83565714 42.959258 -19.628985 0 1306300 -19.629959 -19.629959 4.4740818 2.2218449 7.6306616 3.5697389 -19.629959 0 1306400 -19.63 -19.63 -0.22129242 -0.34319008 -0.36672799 0.046040817 -19.63 0 1306500 -19.630001 -19.630001 0.031862141 -0.020456306 -0.060937306 0.17698004 -19.630001 0 1306600 -19.630002 -19.630002 -0.013269396 -0.039416104 0.0029099374 -0.0033020231 -19.630002 0 1306700 -19.630002 -19.630002 0.0046195865 0.0069776526 0.0045189096 0.0023621974 -19.630002 0 1306800 -19.630002 -19.630002 -0.0014339224 -0.002757733 -0.0016031717 5.913743e-05 -19.630002 0 1306900 -19.630002 -19.630002 0.00052056721 0.00085423362 0.0026309606 -0.0019234926 -19.630002 0 1307000 -19.630002 -19.630002 -0.00068731683 -0.001504811 9.2175508e-05 -0.00064931504 -19.630002 0 1307100 -19.630002 -19.630002 -0.00032744044 -0.00138252 0.00054952355 -0.0001493249 -19.630002 0 1307141 -19.630002 -19.630002 -0.0010618739 -0.00044699914 -0.001623812 -0.0011148106 -19.630002 0 Loop time of 13.7139 on 1 procs for 891 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6289850108 -19.6300019594 -19.6300019594 Force two-norm initial, final = 0.183901 8.57807e-06 Force max component initial, final = 0.180699 6.83298e-06 Final line search alpha, max atom move = 1 6.83298e-06 Iterations, force evaluations = 891 1781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.337 | 13.337 | 13.337 | 0.0 | 97.25 Neigh | 0.099205 | 0.099205 | 0.099205 | 0.0 | 0.72 Comm | 0.076759 | 0.076759 | 0.076759 | 0.0 | 0.56 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.01 Other | | 0.1997 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134338 ave 134338 max 134338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134338 Ave neighs/atom = 1158.09 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 : 1307141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307141 -19.620892 -19.620892 11.475025 -2.5938476 0.73884947 36.280074 -19.620892 0 1307200 -19.621598 -19.621598 2.2130983 -0.42621352 3.405835 3.6596734 -19.621598 0 1307300 -19.621626 -19.621626 0.12092095 -0.081387945 0.23159591 0.21255487 -19.621626 0 1307400 -19.621626 -19.621626 -0.005016711 0.010349804 -0.019454215 -0.0059457215 -19.621626 0 1307500 -19.621626 -19.621626 0.00133494 0.0018351892 0.0019625956 0.00020703526 -19.621626 0 1307600 -19.621626 -19.621626 3.4581929e-05 8.4991717e-05 -2.4557911e-05 4.331198e-05 -19.621626 0 1307700 -19.621626 -19.621626 -6.5370025e-06 -7.4411988e-06 -5.9740257e-06 -6.195783e-06 -19.621626 0 1307800 -19.621626 -19.621626 5.8601886e-10 8.783148e-11 2.9368403e-09 -1.2666152e-09 -19.621626 0 1307811 -19.621626 -19.621626 6.1785956e-10 1.4040023e-09 -8.8691536e-10 1.3364917e-09 -19.621626 0 Loop time of 10.0616 on 1 procs for 670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6208918209 -19.6216262751 -19.6216262751 Force two-norm initial, final = 0.155466 1.0701e-11 Force max component initial, final = 0.152674 5.91092e-12 Final line search alpha, max atom move = 1 5.91092e-12 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7812 | 9.7812 | 9.7812 | 0.0 | 97.21 Neigh | 0.071613 | 0.071613 | 0.071613 | 0.0 | 0.71 Comm | 0.057533 | 0.057533 | 0.057533 | 0.0 | 0.57 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.00074911 | 0.00074911 | 0.00074911 | 0.0 | 0.01 Other | | 0.1502 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134302 ave 134302 max 134302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134302 Ave neighs/atom = 1157.78 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307811 -19.614351 -19.614351 9.2730859 -2.365432 0.63401186 29.550678 -19.614351 0 1307900 -19.614842 -19.614842 -0.37604235 -0.56466945 -0.31407503 -0.24938257 -19.614842 0 1308000 -19.614845 -19.614845 -0.047595388 -0.030159025 -0.061775631 -0.050851509 -19.614845 0 1308100 -19.614845 -19.614845 0.010366726 0.01226662 0.010747225 0.0080863314 -19.614845 0 1308200 -19.614845 -19.614845 -0.0025016912 -0.0072855431 -0.0017226022 0.0015030718 -19.614845 0 1308300 -19.614845 -19.614845 -7.7449413e-05 -0.00074754344 5.7828401e-05 0.0004573668 -19.614845 0 1308400 -19.614845 -19.614845 0.0010219823 0.00056302663 0.00058469125 0.001918229 -19.614845 0 1308500 -19.614845 -19.614845 6.5767809e-05 7.5685207e-06 0.00018403388 5.7010276e-06 -19.614845 0 1308541 -19.614845 -19.614845 8.5291242e-07 -8.1947387e-06 1.6734353e-06 9.0800407e-06 -19.614845 0 Loop time of 10.9289 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6143505166 -19.6148449171 -19.6148449171 Force two-norm initial, final = 0.126733 1.16508e-07 Force max component initial, final = 0.124404 3.82257e-08 Final line search alpha, max atom move = 1 3.82257e-08 Iterations, force evaluations = 730 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.646 | 10.646 | 10.646 | 0.0 | 97.41 Neigh | 0.056865 | 0.056865 | 0.056865 | 0.0 | 0.52 Comm | 0.061696 | 0.061696 | 0.061696 | 0.0 | 0.56 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.01 Other | | 0.1635 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134290 ave 134290 max 134290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134290 Ave neighs/atom = 1157.67 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308541 -19.6093 -19.6093 7.1786113 -1.9367347 0.53369798 22.938871 -19.6093 0 1308600 -19.609597 -19.609597 0.73724949 1.0954034 0.61530066 0.5010444 -19.609597 0 1308700 -19.609603 -19.609603 -0.11022221 -0.040878599 -0.27744868 -0.01233934 -19.609603 0 1308800 -19.609603 -19.609603 0.01237149 0.0065399883 0.101313 -0.070738522 -19.609603 0 1308900 -19.609603 -19.609603 -0.0033688118 -0.0013749015 -0.0042866854 -0.0044448486 -19.609603 0 1309000 -19.609603 -19.609603 8.3597411e-05 0.0021331454 0.0014166631 -0.0032990162 -19.609603 0 1309100 -19.609603 -19.609603 0.00017296675 0.00020315862 0.00019471178 0.00012102983 -19.609603 0 1309200 -19.609603 -19.609603 9.5724217e-07 -5.9215847e-07 -6.7589806e-08 3.5314748e-06 -19.609603 0 1309247 -19.609603 -19.609603 -6.8701127e-10 1.4749756e-08 -1.8019271e-08 1.208481e-09 -19.609603 0 Loop time of 10.5654 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6092999232 -19.6096034127 -19.6096034127 Force two-norm initial, final = 0.0984318 3.67094e-10 Force max component initial, final = 0.096601 8.17469e-11 Final line search alpha, max atom move = 0.5 4.08734e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.301 | 10.301 | 10.301 | 0.0 | 97.49 Neigh | 0.045811 | 0.045811 | 0.045811 | 0.0 | 0.43 Comm | 0.059448 | 0.059448 | 0.059448 | 0.0 | 0.56 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.00072646 | 0.00072646 | 0.00072646 | 0.0 | 0.01 Other | | 0.1584 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134297 ave 134297 max 134297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134297 Ave neighs/atom = 1157.73 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309247 -19.605681 -19.605681 5.0897126 -1.5083081 0.36412938 16.413316 -19.605681 0 1309300 -19.605836 -19.605836 -0.036512839 0.14766 -0.085399571 -0.17179894 -19.605836 0 1309400 -19.605842 -19.605842 0.0080370352 0.0094416821 -0.014404347 0.02907377 -19.605842 0 1309500 -19.605842 -19.605842 0.0056216293 0.023331198 -0.0047730452 -0.0016932648 -19.605842 0 1309600 -19.605842 -19.605842 0.00076827804 -0.027034977 -0.027117384 0.056457196 -19.605842 0 1309700 -19.605842 -19.605842 0.00064101429 -0.00099677664 0.0018466882 0.0010731314 -19.605842 0 1309747 -19.605842 -19.605842 -9.1492013e-06 3.428429e-05 -4.1556223e-05 -2.0175671e-05 -19.605842 0 Loop time of 7.49178 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6056810633 -19.6058421862 -19.6058421862 Force two-norm initial, final = 0.070503 5.26756e-07 Force max component initial, final = 0.0691383 1.75078e-07 Final line search alpha, max atom move = 1 1.75078e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2955 | 7.2955 | 7.2955 | 0.0 | 97.38 Neigh | 0.041593 | 0.041593 | 0.041593 | 0.0 | 0.56 Comm | 0.042477 | 0.042477 | 0.042477 | 0.0 | 0.57 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.01 Other | | 0.1115 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134325 ave 134325 max 134325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134325 Ave neighs/atom = 1157.97 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 : 1309747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309747 -19.603446 -19.603446 3.1361301 -0.93352599 0.21328849 10.128628 -19.603446 0 1309800 -19.603508 -19.603508 0.02979712 -0.20469436 0.28921825 0.0048674754 -19.603508 0 1309900 -19.603511 -19.603511 0.052151928 0.091399676 0.031945299 0.033110811 -19.603511 0 1310000 -19.603512 -19.603512 0.13614357 0.020978147 0.29657113 0.090881443 -19.603512 0 1310100 -19.603512 -19.603512 0.0034571007 0.12401094 -0.034520055 -0.079119585 -19.603512 0 1310200 -19.603512 -19.603512 0.002098626 -0.0006787115 0.0073082899 -0.00033370043 -19.603512 0 1310300 -19.603512 -19.603512 0.0077181137 0.012533249 -0.00063692696 0.01125802 -19.603512 0 1310400 -19.603512 -19.603512 6.6716865e-05 6.9816049e-05 0.00024489963 -0.00011456508 -19.603512 0 1310500 -19.603512 -19.603512 -9.7728338e-05 -8.5393549e-05 -0.00020676643 -1.0250325e-06 -19.603512 0 1310600 -19.603512 -19.603512 2.971351e-05 1.7310803e-05 3.6784526e-05 3.5045203e-05 -19.603512 0 1310700 -19.603512 -19.603512 -8.1447794e-06 -1.8131739e-05 -6.3668113e-06 6.4212501e-08 -19.603512 0 1310800 -19.603512 -19.603512 -9.1443884e-07 -3.047702e-07 -2.3124229e-07 -2.207304e-06 -19.603512 0 1310827 -19.603512 -19.603512 -2.2633917e-07 1.2210881e-07 -3.5748655e-07 -4.4363977e-07 -19.603512 0 Loop time of 16.0934 on 1 procs for 1080 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 = -19.6034455554 -19.6035118873 -19.6035118873 Force two-norm initial, final = 0.0435522 2.90898e-09 Force max component initial, final = 0.0426732 1.86911e-09 Final line search alpha, max atom move = 0.5 9.34557e-10 Iterations, force evaluations = 1080 2157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.739 | 15.739 | 15.739 | 0.0 | 97.80 Neigh | 0.022694 | 0.022694 | 0.022694 | 0.0 | 0.14 Comm | 0.088013 | 0.088013 | 0.088013 | 0.0 | 0.55 Output | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.00 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.01 Other | | 0.2423 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134257 ave 134257 max 134257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134257 Ave neighs/atom = 1157.39 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 : 1310827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310827 -19.602562 -19.602562 1.2415528 -0.38643198 0.082813023 4.0282772 -19.602562 0 1310900 -19.602578 -19.602578 0.041714147 -0.031130567 0.12708438 0.029188628 -19.602578 0 1311000 -19.602578 -19.602578 0.012396177 0.018860121 0.021057139 -0.0027287281 -19.602578 0 1311100 -19.602578 -19.602578 0.043626894 -0.090538071 0.1208487 0.10057005 -19.602578 0 1311200 -19.602578 -19.602578 -0.0011376887 0.0024330355 -0.0004839378 -0.0053621639 -19.602578 0 1311300 -19.602578 -19.602578 -0.0013361762 -0.0023622826 -0.0017119394 6.5693362e-05 -19.602578 0 1311400 -19.602578 -19.602578 -4.6543818e-05 0.0014539219 -9.5765883e-05 -0.0014977875 -19.602578 0 1311500 -19.602578 -19.602578 0.0056510789 0.005212424 0.0064580808 0.0052827318 -19.602578 0 1311600 -19.602578 -19.602578 -0.00097942236 -0.00032001454 -0.0016706708 -0.00094758176 -19.602578 0 1311700 -19.602578 -19.602578 0.00024223193 0.00029364221 0.00017366626 0.00025938732 -19.602578 0 1311800 -19.602578 -19.602578 -9.2976083e-07 -1.0699027e-06 -6.1175974e-07 -1.10762e-06 -19.602578 0 1311865 -19.602578 -19.602578 -3.0468189e-06 -4.1990576e-06 -7.9113678e-07 -4.1502623e-06 -19.602578 0 Loop time of 15.5034 on 1 procs for 1038 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.602562225 -19.6025784356 -19.6025784356 Force two-norm initial, final = 0.0174694 2.51243e-08 Force max component initial, final = 0.0169736 1.76942e-08 Final line search alpha, max atom move = 1 1.76942e-08 Iterations, force evaluations = 1038 2075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.172 | 15.172 | 15.172 | 0.0 | 97.86 Neigh | 0.011381 | 0.011381 | 0.011381 | 0.0 | 0.07 Comm | 0.084381 | 0.084381 | 0.084381 | 0.0 | 0.54 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.01 Other | | 0.2338 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134277 ave 134277 max 134277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134277 Ave neighs/atom = 1157.56 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 : 1311865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311865 -19.60302 -19.60302 -0.56951626 0.22207778 -0.070860736 -1.8597658 -19.60302 0 1311900 -19.603028 -19.603028 0.046224121 0.05210226 0.060807005 0.025763098 -19.603028 0 1312000 -19.603029 -19.603029 -0.03119713 -0.018921786 -0.054693098 -0.019976505 -19.603029 0 1312100 -19.603029 -19.603029 0.01600124 -0.028407851 0.0033446283 0.073066944 -19.603029 0 1312200 -19.603029 -19.603029 0.0028163545 -0.0032185666 0.011521169 0.00014646161 -19.603029 0 1312300 -19.603029 -19.603029 -0.0054168818 0.0072334295 0.0036533893 -0.027137464 -19.603029 0 1312400 -19.603029 -19.603029 -0.0038449768 -0.0027351131 -0.0017681033 -0.007031714 -19.603029 0 1312500 -19.603029 -19.603029 -0.0013176257 -0.0018203072 -0.0011482032 -0.00098436664 -19.603029 0 1312600 -19.603029 -19.603029 -9.8302668e-06 -1.7271036e-05 2.0159238e-05 -3.2379001e-05 -19.603029 0 1312700 -19.603029 -19.603029 1.4557541e-05 2.6664241e-05 5.6769893e-05 -3.9761509e-05 -19.603029 0 1312800 -19.603029 -19.603029 2.027744e-07 1.6989052e-07 2.0524029e-07 2.3319239e-07 -19.603029 0 1312900 -19.603029 -19.603029 5.4161736e-09 5.8314928e-09 2.9249414e-09 7.4920867e-09 -19.603029 0 1312939 -19.603029 -19.603029 -1.3449118e-08 -2.198437e-08 -7.0244427e-09 -1.1338541e-08 -19.603029 0 Loop time of 15.9793 on 1 procs for 1074 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6030202053 -19.603028901 -19.603028901 Force two-norm initial, final = 0.00835155 1.0924e-10 Force max component initial, final = 0.00783673 9.26359e-11 Final line search alpha, max atom move = 1 9.26359e-11 Iterations, force evaluations = 1074 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.643 | 15.643 | 15.643 | 0.0 | 97.89 Neigh | 0.0074861 | 0.0074861 | 0.0074861 | 0.0 | 0.05 Comm | 0.087071 | 0.087071 | 0.087071 | 0.0 | 0.54 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 0.01 Other | | 0.2404 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134285 ave 134285 max 134285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134285 Ave neighs/atom = 1157.63 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 : 1312939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312939 -19.604826 -19.604826 -2.3732393 0.71715451 -0.18909168 -7.6477806 -19.604826 0 1313000 -19.604868 -19.604868 0.022061221 0.010567739 0.050193544 0.0054223787 -19.604868 0 1313100 -19.604868 -19.604868 0.0014933886 0.0086620763 0.0058443341 -0.010026245 -19.604868 0 1313200 -19.604868 -19.604868 0.037000428 0.033165578 0.030985756 0.04684995 -19.604868 0 1313300 -19.604868 -19.604868 -0.00034170657 0.00056516471 -0.0015199439 -7.0340478e-05 -19.604868 0 1313400 -19.604868 -19.604868 0.0018854985 0.0019075711 0.0014662509 0.0022826734 -19.604868 0 1313500 -19.604868 -19.604868 -0.00015402934 -0.00018296925 -0.0001667995 -0.00011231927 -19.604868 0 1313600 -19.604868 -19.604868 3.4860964e-06 4.3003538e-06 5.9758919e-06 1.8204348e-07 -19.604868 0 1313644 -19.604868 -19.604868 6.6404994e-08 -4.9659361e-07 2.8403965e-07 4.1176895e-07 -19.604868 0 Loop time of 10.5249 on 1 procs for 705 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 = -19.604825991 -19.6048684895 -19.6048684895 Force two-norm initial, final = 0.0329186 5.15452e-09 Force max component initial, final = 0.0322257 2.0923e-09 Final line search alpha, max atom move = 0.5 1.04615e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.291 | 10.291 | 10.291 | 0.0 | 97.78 Neigh | 0.016073 | 0.016073 | 0.016073 | 0.0 | 0.15 Comm | 0.05756 | 0.05756 | 0.05756 | 0.0 | 0.55 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.01 Other | | 0.1588 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134276 ave 134276 max 134276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134276 Ave neighs/atom = 1157.55 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 : 1313644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313644 -19.608007 -19.608007 -4.1257042 1.2322127 -0.31606059 -13.293265 -19.608007 0 1313700 -19.608116 -19.608116 0.33864532 0.60676186 0.35603977 0.053134344 -19.608116 0 1313800 -19.608119 -19.608119 0.081682928 -0.16666239 0.38778265 0.02392852 -19.608119 0 1313900 -19.608121 -19.608121 -0.027005137 0.038749597 -0.22564447 0.10587947 -19.608121 0 1314000 -19.608123 -19.608123 0.071698621 0.04479143 0.058698414 0.11160602 -19.608123 0 1314100 -19.608124 -19.608124 -0.0035160911 -0.0046725017 -0.0033858783 -0.0024898932 -19.608124 0 1314200 -19.608124 -19.608124 -0.0028231787 -0.0013334372 -0.00015083711 -0.0069852619 -19.608124 0 1314300 -19.608124 -19.608124 0.00043541803 0.004483452 0.0024732758 -0.0056504737 -19.608124 0 1314357 -19.608124 -19.608124 1.2122114e-05 -0.00011332961 -7.8548846e-05 0.00022824479 -19.608124 0 Loop time of 10.6491 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6080069217 -19.6081239847 -19.6081239847 Force two-norm initial, final = 0.0571139 1.93283e-06 Force max component initial, final = 0.0560089 9.61669e-07 Final line search alpha, max atom move = 0.5 4.80834e-07 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.402 | 10.402 | 10.402 | 0.0 | 97.68 Neigh | 0.026553 | 0.026553 | 0.026553 | 0.0 | 0.25 Comm | 0.058984 | 0.058984 | 0.058984 | 0.0 | 0.55 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.01 Other | | 0.1603 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134287 ave 134287 max 134287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134287 Ave neighs/atom = 1157.65 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 : 1314357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314357 -19.612608 -19.612608 -5.8769106 1.6186511 -0.45324667 -18.796136 -19.612608 0 1314400 -19.612823 -19.612823 -0.09809911 -0.19124633 -0.1593883 0.056337308 -19.612823 0 1314500 -19.612838 -19.612838 -0.28923175 -0.38175396 -0.34678025 -0.13916104 -19.612838 0 1314600 -19.612839 -19.612839 -0.067148474 -0.031349969 -0.13879223 -0.03130322 -19.612839 0 1314700 -19.61284 -19.61284 -0.15015598 -0.1537373 -0.16256175 -0.13416889 -19.61284 0 1314800 -19.61284 -19.61284 0.0061124673 0.0029202531 0.017811238 -0.002394089 -19.61284 0 1314900 -19.61284 -19.61284 7.6661182e-06 2.2500777e-05 5.7311334e-05 -5.6813757e-05 -19.61284 0 1315000 -19.61284 -19.61284 1.4036157e-05 2.8783196e-05 5.4741794e-06 7.8510958e-06 -19.61284 0 1315051 -19.61284 -19.61284 -5.0640274e-06 -1.1747237e-06 -7.0562992e-06 -6.9610592e-06 -19.61284 0 Loop time of 10.4142 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6126078044 -19.6128403621 -19.6128403621 Force two-norm initial, final = 0.0806781 4.2152e-08 Force max component initial, final = 0.0791814 2.97194e-08 Final line search alpha, max atom move = 1 2.97194e-08 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.133 | 10.133 | 10.133 | 0.0 | 97.30 Neigh | 0.065387 | 0.065387 | 0.065387 | 0.0 | 0.63 Comm | 0.059166 | 0.059166 | 0.059166 | 0.0 | 0.57 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.01 Other | | 0.1561 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134309 ave 134309 max 134309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134309 Ave neighs/atom = 1157.84 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 : 1315051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315051 -19.618686 -19.618686 -7.5969391 1.9410981 -0.55132031 -24.180595 -19.618686 0 1315100 -19.619056 -19.619056 -0.069666214 -0.43636173 0.14194668 0.085416411 -19.619056 0 1315200 -19.619074 -19.619074 0.0015503055 0.018828413 0.043697541 -0.057875038 -19.619074 0 1315300 -19.619074 -19.619074 0.0057823068 0.070562077 -0.012898233 -0.040316923 -19.619074 0 1315400 -19.619075 -19.619075 -0.016394882 -0.0023464039 -0.010401981 -0.036436261 -19.619075 0 1315500 -19.619075 -19.619075 0.0068870406 0.014001661 0.013174944 -0.0065154832 -19.619075 0 1315600 -19.619075 -19.619075 -0.00021224921 -0.0039271144 -0.0021005841 0.0053909509 -19.619075 0 1315700 -19.619075 -19.619075 -7.274575e-05 0.00020958917 -9.5832282e-05 -0.00033199413 -19.619075 0 1315800 -19.619075 -19.619075 -1.3937312e-05 -1.7477177e-05 -5.8502923e-06 -1.8484469e-05 -19.619075 0 1315900 -19.619075 -19.619075 -2.7019613e-07 1.5128497e-07 -2.9535696e-07 -6.665164e-07 -19.619075 0 1316000 -19.619075 -19.619075 -4.3733639e-07 -1.0000704e-06 -3.9001735e-07 7.8078591e-08 -19.619075 0 1316100 -19.619075 -19.619075 -4.6252144e-07 1.0807427e-06 -8.3238039e-07 -1.6359266e-06 -19.619075 0 1316108 -19.619075 -19.619075 1.5283611e-09 1.1801796e-10 2.5869979e-09 1.8800676e-09 -19.619075 0 Loop time of 15.8369 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6186858143 -19.6190745672 -19.6190745672 Force two-norm initial, final = 0.103716 4.98201e-10 Force max component initial, final = 0.10184 1.0491e-10 Final line search alpha, max atom move = 0.5 5.24549e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.429 | 15.429 | 15.429 | 0.0 | 97.42 Neigh | 0.080041 | 0.080041 | 0.080041 | 0.0 | 0.51 Comm | 0.089889 | 0.089889 | 0.089889 | 0.0 | 0.57 Output | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.00 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.01 Other | | 0.2367 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134445 ave 134445 max 134445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134445 Ave neighs/atom = 1159.01 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 : 1316108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316108 -19.626301 -19.626301 -9.2972844 2.1353545 -0.62744207 -29.399766 -19.626301 0 1316200 -19.626828 -19.626828 0.84104748 2.0942019 -0.95379093 1.3827315 -19.626828 0 1316300 -19.626885 -19.626885 0.14955126 0.48549744 0.055824693 -0.09266834 -19.626885 0 1316400 -19.626885 -19.626885 0.018461807 0.019085608 0.010047485 0.026252327 -19.626885 0 1316500 -19.626885 -19.626885 0.00033262094 0.0052278475 -0.0016045848 -0.0026254 -19.626885 0 1316600 -19.626885 -19.626885 0.0011911316 0.00019808453 0.0028737358 0.00050157455 -19.626885 0 1316700 -19.626885 -19.626885 0.00028372803 0.0010967731 -0.00029550163 4.9912657e-05 -19.626885 0 1316800 -19.626885 -19.626885 5.543687e-05 7.3139299e-05 -6.8180844e-05 0.00016135216 -19.626885 0 1316814 -19.626885 -19.626885 -2.7011909e-09 -8.2684648e-07 1.1934045e-06 -3.7466161e-07 -19.626885 0 Loop time of 10.6767 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6263010118 -19.6268854998 -19.6268854998 Force two-norm initial, final = 0.126008 2.94676e-07 Force max component initial, final = 0.123784 5.75725e-08 Final line search alpha, max atom move = 0.5 2.87863e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.32 | 10.32 | 10.32 | 0.0 | 96.66 Neigh | 0.13278 | 0.13278 | 0.13278 | 0.0 | 1.24 Comm | 0.064114 | 0.064114 | 0.064114 | 0.0 | 0.60 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.00 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.01 Other | | 0.1586 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134407 ave 134407 max 134407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134407 Ave neighs/atom = 1158.68 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316814 -19.635499 -19.635499 -11.010334 2.0867274 -0.70853078 -34.409199 -19.635499 0 1316900 -19.636291 -19.636291 1.5575116 1.5086444 0.20557817 2.9583122 -19.636291 0 1317000 -19.636313 -19.636313 0.079989934 -0.16305575 0.073788621 0.32923693 -19.636313 0 1317100 -19.636313 -19.636313 0.089266214 -0.092034975 0.090575195 0.26925842 -19.636313 0 1317200 -19.636314 -19.636314 0.01626592 -0.014797977 0.026675484 0.036920253 -19.636314 0 1317300 -19.636314 -19.636314 -0.00038764477 -0.0062141686 -0.014313561 0.019364795 -19.636314 0 1317400 -19.636314 -19.636314 0.0015430446 -0.0035252813 -0.0034761318 0.011630547 -19.636314 0 1317500 -19.636314 -19.636314 0.014152364 0.015212447 0.017056708 0.010187938 -19.636314 0 1317600 -19.636314 -19.636314 -0.012354172 -0.01589299 -0.0087797674 -0.012389757 -19.636314 0 1317700 -19.636314 -19.636314 -0.0002330997 -0.00024910634 -0.00021325764 -0.00023693512 -19.636314 0 1317800 -19.636314 -19.636314 -9.8496848e-06 -1.2614677e-05 -1.0157975e-05 -6.7764022e-06 -19.636314 0 1317900 -19.636314 -19.636314 2.7093713e-07 1.9060592e-07 2.005816e-07 4.2162388e-07 -19.636314 0 Loop time of 16.3388 on 1 procs for 1086 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6354987412 -19.6363137651 -19.6363137651 Force two-norm initial, final = 0.147338 2.12463e-09 Force max component initial, final = 0.144822 1.77455e-09 Final line search alpha, max atom move = 1 1.77455e-09 Iterations, force evaluations = 1086 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.873 | 15.873 | 15.873 | 0.0 | 97.15 Neigh | 0.12606 | 0.12606 | 0.12606 | 0.0 | 0.77 Comm | 0.094044 | 0.094044 | 0.094044 | 0.0 | 0.58 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 0.01 Other | | 0.2441 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134488 ave 134488 max 134488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134488 Ave neighs/atom = 1159.38 Neighbor list builds = 65 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317900 -19.646282 -19.646282 -12.621919 1.8337269 -0.70072705 -38.998756 -19.646282 0 1318000 -19.647333 -19.647333 -1.0814467 -2.8764483 -1.4984755 1.1305836 -19.647333 0 1318100 -19.647347 -19.647347 0.074694074 -0.10816003 0.14804646 0.18419579 -19.647347 0 1318200 -19.647348 -19.647348 -0.0075386029 0.048685811 -0.0024553628 -0.068846257 -19.647348 0 1318300 -19.647348 -19.647348 -0.036318586 -0.040922967 -0.054648704 -0.013384088 -19.647348 0 1318400 -19.647348 -19.647348 0.0010870615 0.0034235377 0.0017394691 -0.0019018222 -19.647348 0 1318500 -19.647348 -19.647348 -0.00097935148 0.003208931 -0.0073804304 0.001233445 -19.647348 0 1318600 -19.647348 -19.647348 -0.0027637237 -0.0053057545 -0.0008009487 -0.0021844679 -19.647348 0 1318700 -19.647348 -19.647348 -0.00089959921 -0.0016093465 -2.4863523e-05 -0.0010645877 -19.647348 0 1318800 -19.647348 -19.647348 0.00026337447 -4.6395081e-05 0.00053631503 0.00030020345 -19.647348 0 1318834 -19.647348 -19.647348 0.00014967528 -0.0002419023 0.00056887054 0.00012205759 -19.647348 0 Loop time of 14.0976 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6462817104 -19.6473481837 -19.6473481837 Force two-norm initial, final = 0.166833 2.809e-06 Force max component initial, final = 0.164067 2.39219e-06 Final line search alpha, max atom move = 1 2.39219e-06 Iterations, force evaluations = 934 1865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.666 | 13.666 | 13.666 | 0.0 | 96.94 Neigh | 0.13784 | 0.13784 | 0.13784 | 0.0 | 0.98 Comm | 0.082135 | 0.082135 | 0.082135 | 0.0 | 0.58 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.00 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.01 Other | | 0.2102 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134500 ave 134500 max 134500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134500 Ave neighs/atom = 1159.48 Neighbor list builds = 72 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1318834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318834 -19.65855 -19.65855 -13.987584 1.310833 -0.56256745 -42.711017 -19.65855 0 1318900 -19.659831 -19.659831 1.9689856 0.10208871 3.1507767 2.6540915 -19.659831 0 1319000 -19.659858 -19.659858 0.047692471 -0.069339572 0.16667095 0.045746037 -19.659858 0 1319100 -19.659859 -19.659859 -0.0017105631 0.023691344 -0.015294231 -0.013528802 -19.659859 0 1319200 -19.659859 -19.659859 -0.0011139561 0.0009526281 -0.00062905874 -0.0036654375 -19.659859 0 1319300 -19.659859 -19.659859 -0.0083069852 -0.0094749175 -0.016114271 0.00066823293 -19.659859 0 1319383 -19.659859 -19.659859 -0.00020510172 -0.00018014695 6.8894267e-05 -0.00050405246 -19.659859 0 Loop time of 8.30832 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6585503386 -19.6598585336 -19.6598585336 Force two-norm initial, final = 0.182569 2.59992e-06 Force max component initial, final = 0.179597 2.11957e-06 Final line search alpha, max atom move = 1 2.11957e-06 Iterations, force evaluations = 549 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0393 | 8.0393 | 8.0393 | 0.0 | 96.76 Neigh | 0.095749 | 0.095749 | 0.095749 | 0.0 | 1.15 Comm | 0.04891 | 0.04891 | 0.04891 | 0.0 | 0.59 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.01 Other | | 0.1236 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134591 ave 134591 max 134591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134591 Ave neighs/atom = 1160.27 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319383 -19.67201 -19.67201 -14.980474 0.43275772 -0.27788454 -45.096294 -19.67201 0 1319400 -19.673274 -19.673274 -1.413686 -2.1620997 -2.8737134 0.79475492 -19.673274 0 1319500 -19.673495 -19.673495 0.31705598 0.49372541 0.329416 0.12802653 -19.673495 0 1319600 -19.673498 -19.673498 -0.10896103 0.083412024 -0.39802189 -0.01227323 -19.673498 0 1319700 -19.673498 -19.673498 -0.10573652 -0.19877015 -0.019621928 -0.098817493 -19.673498 0 1319800 -19.673499 -19.673499 0.07049718 0.072917826 0.070164909 0.068408804 -19.673499 0 1319900 -19.673499 -19.673499 0.030547486 0.012031085 0.023093705 0.05651767 -19.673499 0 1320000 -19.673499 -19.673499 0.012646845 -0.026488966 -0.022815213 0.087244714 -19.673499 0 1320100 -19.673499 -19.673499 -0.0066755534 -0.0095294252 0.0091593825 -0.019656617 -19.673499 0 1320200 -19.673499 -19.673499 0.0017456501 0.0084386951 -0.0015725286 -0.001629216 -19.673499 0 1320300 -19.673499 -19.673499 0.0018300881 0.0010578994 0.0023573453 0.0020750197 -19.673499 0 1320400 -19.673499 -19.673499 0.0004749583 0.0010659724 0.0021289033 -0.0017700008 -19.673499 0 1320500 -19.673499 -19.673499 -0.00024683247 -0.0014449211 -0.00085818195 0.0015626057 -19.673499 0 1320600 -19.673499 -19.673499 7.6404441e-05 0.00022728961 3.1390531e-05 -2.9466821e-05 -19.673499 0 1320700 -19.673499 -19.673499 -3.2630955e-05 -4.926093e-05 -2.2177642e-05 -2.6454292e-05 -19.673499 0 1320800 -19.673499 -19.673499 -5.336891e-07 -9.0604087e-07 3.449712e-07 -1.0399976e-06 -19.673499 0 1320900 -19.673499 -19.673499 -7.5790576e-09 -5.4093632e-09 -1.4641603e-08 -2.6862064e-09 -19.673499 0 1320964 -19.673499 -19.673499 1.585229e-09 2.1404227e-09 1.5766271e-09 1.0386372e-09 -19.673499 0 Loop time of 23.7068 on 1 procs for 1581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6720101273 -19.6734989359 -19.6734989359 Force two-norm initial, final = 0.192652 1.62256e-11 Force max component initial, final = 0.189526 8.98956e-12 Final line search alpha, max atom move = 1 8.98956e-12 Iterations, force evaluations = 1581 3157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.113 | 23.113 | 23.113 | 0.0 | 97.49 Neigh | 0.1059 | 0.1059 | 0.1059 | 0.0 | 0.45 Comm | 0.13241 | 0.13241 | 0.13241 | 0.0 | 0.56 Output | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.00 Modify | 0.0016861 | 0.0016861 | 0.0016861 | 0.0 | 0.01 Other | | 0.3536 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134672 ave 134672 max 134672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134672 Ave neighs/atom = 1160.97 Neighbor list builds = 55 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320964 -19.686047 -19.686047 -15.284527 -0.84832843 0.28252777 -45.28778 -19.686047 0 1321000 -19.687431 -19.687431 0.55451657 0.63630361 0.68274818 0.34449793 -19.687431 0 1321100 -19.687571 -19.687571 -0.019795445 -0.15170366 -0.057211593 0.14952892 -19.687571 0 1321200 -19.687574 -19.687574 -0.017844458 -0.04457866 0.018139094 -0.027093808 -19.687574 0 1321300 -19.687575 -19.687575 0.036220043 0.070763582 0.034538918 0.0033576298 -19.687575 0 1321400 -19.687575 -19.687575 8.3696361e-05 -0.0041051494 0.0047194629 -0.00036322438 -19.687575 0 1321495 -19.687575 -19.687575 0.00020296008 -0.0012356389 0.0025649099 -0.00072039076 -19.687575 0 Loop time of 8.08332 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6860466186 -19.6875747578 -19.6875747578 Force two-norm initial, final = 0.193478 1.4224e-05 Force max component initial, final = 0.190225 1.07682e-05 Final line search alpha, max atom move = 1 1.07682e-05 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.775 | 7.775 | 7.775 | 0.0 | 96.19 Neigh | 0.13712 | 0.13712 | 0.13712 | 0.0 | 1.70 Comm | 0.050384 | 0.050384 | 0.050384 | 0.0 | 0.62 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.01 Other | | 0.12 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134713 ave 134713 max 134713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134713 Ave neighs/atom = 1161.32 Neighbor list builds = 71 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321495 -19.699579 -19.699579 -14.451373 -2.4865092 1.2516237 -42.119233 -19.699579 0 1321500 -19.700442 -19.700442 9.1976628 20.582761 19.800015 -12.789788 -19.700442 0 1321600 -19.700908 -19.700908 2.8606591 2.0380481 4.4586148 2.0853145 -19.700908 0 1321700 -19.700921 -19.700921 -0.1391269 0.22676043 -0.40792247 -0.23621867 -19.700921 0 1321800 -19.700921 -19.700921 -0.001461839 0.0037432936 0.007547083 -0.015675893 -19.700921 0 1321900 -19.700921 -19.700921 -0.0045856037 -0.0032766444 -0.014150246 0.003670079 -19.700921 0 1322000 -19.700921 -19.700921 0.0052494494 0.0062409409 0.0026146377 0.0068927695 -19.700921 0 1322098 -19.700921 -19.700921 1.4863126e-05 -2.1529734e-05 -3.698627e-05 0.00010310538 -19.700921 0 Loop time of 9.18122 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6995785982 -19.7009209424 -19.7009209424 Force two-norm initial, final = 0.180292 5.35159e-07 Force max component initial, final = 0.17682 4.32881e-07 Final line search alpha, max atom move = 1 4.32881e-07 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8357 | 8.8357 | 8.8357 | 0.0 | 96.24 Neigh | 0.15273 | 0.15273 | 0.15273 | 0.0 | 1.66 Comm | 0.056677 | 0.056677 | 0.056677 | 0.0 | 0.62 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.01 Other | | 0.1352 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134809 ave 134809 max 134809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134809 Ave neighs/atom = 1162.15 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 : 1322098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322098 -19.71102 -19.71102 -12.082867 -4.4103536 2.679032 -34.51728 -19.71102 0 1322100 -19.71106 -19.71106 -3.2328259 -4.3321765 -4.45071 -0.91559132 -19.71106 0 1322200 -19.711914 -19.711914 -0.47993712 1.7764984 -1.8679829 -1.3483268 -19.711914 0 1322300 -19.711937 -19.711937 0.1846617 -0.10175414 0.59717097 0.058568252 -19.711937 0 1322400 -19.71194 -19.71194 0.12750629 -0.0354892 0.12351495 0.29449312 -19.71194 0 1322500 -19.711941 -19.711941 -0.089486566 0.064657444 -0.023522097 -0.30959504 -19.711941 0 1322600 -19.711941 -19.711941 -0.035637193 -0.0083396943 -0.11308293 0.014511045 -19.711941 0 1322700 -19.711941 -19.711941 -0.010579606 0.025441636 0.013505524 -0.070685979 -19.711941 0 1322800 -19.711941 -19.711941 -0.0059759825 -0.0057291373 -0.0069267563 -0.0052720538 -19.711941 0 1322900 -19.711941 -19.711941 0.00083283513 -0.0060145138 0.0058282055 0.0026848137 -19.711941 0 1323000 -19.711941 -19.711941 0.00025679563 0.0003195131 2.5540267e-07 0.00045061838 -19.711941 0 1323100 -19.711941 -19.711941 1.7121767e-05 0.00011461702 3.1164536e-05 -9.4416258e-05 -19.711941 0 1323161 -19.711941 -19.711941 2.5776249e-06 1.9499948e-06 2.4205503e-06 3.3623297e-06 -19.711941 0 Loop time of 16.0592 on 1 procs for 1063 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 = -19.7110200316 -19.7119412534 -19.7119412534 Force two-norm initial, final = 0.149074 1.17748e-07 Force max component initial, final = 0.144835 2.2343e-08 Final line search alpha, max atom move = 0.5 1.11715e-08 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.581 | 15.581 | 15.581 | 0.0 | 97.02 Neigh | 0.14576 | 0.14576 | 0.14576 | 0.0 | 0.91 Comm | 0.093227 | 0.093227 | 0.093227 | 0.0 | 0.58 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.01 Other | | 0.2379 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134846 ave 134846 max 134846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134846 Ave neighs/atom = 1162.47 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323161 -19.718587 -19.718587 -7.9317856 -6.2416254 4.57616 -22.129891 -19.718587 0 1323200 -19.718971 -19.718971 0.50397462 1.6139367 -2.0362003 1.9341874 -19.718971 0 1323300 -19.719003 -19.719003 0.050810249 0.10789433 -0.0050266935 0.049563109 -19.719003 0 1323400 -19.719004 -19.719004 0.0056181205 0.16311892 -0.10053708 -0.045727479 -19.719004 0 1323500 -19.719004 -19.719004 -0.045053492 -0.049222651 -0.11658845 0.030650622 -19.719004 0 1323600 -19.719005 -19.719005 -0.00066718502 0.00028429966 0.00081053216 -0.0030963869 -19.719005 0 1323700 -19.719005 -19.719005 -0.0013412476 -0.0026878296 0.003324628 -0.0046605411 -19.719005 0 1323800 -19.719005 -19.719005 -0.00020331674 0.00015457663 -0.00010497506 -0.00065955178 -19.719005 0 1323900 -19.719005 -19.719005 0.00030963243 -0.00078763443 0.00045024406 0.0012662877 -19.719005 0 1323983 -19.719005 -19.719005 2.0494307e-05 3.365981e-05 4.4486914e-05 -1.6663803e-05 -19.719005 0 Loop time of 12.3953 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7185866059 -19.7190046245 -19.7190046245 Force two-norm initial, final = 0.100161 2.9374e-07 Force max component initial, final = 0.092821 1.86531e-07 Final line search alpha, max atom move = 1 1.86531e-07 Iterations, force evaluations = 822 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.074 | 12.074 | 12.074 | 0.0 | 97.40 Neigh | 0.066811 | 0.066811 | 0.066811 | 0.0 | 0.54 Comm | 0.069589 | 0.069589 | 0.069589 | 0.0 | 0.56 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.01 Other | | 0.1841 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134885 ave 134885 max 134885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134885 Ave neighs/atom = 1162.8 Neighbor list builds = 35 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323983 -19.721057 -19.721057 -2.540742 -7.6449196 6.5455355 -6.522842 -19.721057 0 1324000 -19.721141 -19.721141 0.21024209 0.43079938 0.24866698 -0.048740087 -19.721141 0 1324100 -19.721156 -19.721156 -0.021156008 0.00089318821 -0.057974877 -0.0063863361 -19.721156 0 1324200 -19.721156 -19.721156 0.17757452 0.28935824 0.065136248 0.17822907 -19.721156 0 1324300 -19.721156 -19.721156 0.0081570224 0.0026152695 0.0090524167 0.012803381 -19.721156 0 1324400 -19.721156 -19.721156 -0.0017833488 -0.0018111354 -0.003092825 -0.00044608588 -19.721156 0 1324500 -19.721156 -19.721156 0.00027311456 0.0013948586 0.0010580358 -0.0016335507 -19.721156 0 1324600 -19.721156 -19.721156 -0.00012959441 -0.00010054092 -0.00021909683 -6.914547e-05 -19.721156 0 1324694 -19.721156 -19.721156 -3.0063012e-10 9.1466108e-07 -1.4619923e-06 5.464293e-07 -19.721156 0 Loop time of 10.6922 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7210568488 -19.7211563547 -19.7211563547 Force two-norm initial, final = 0.0511486 1.0642e-08 Force max component initial, final = 0.0320578 6.12932e-09 Final line search alpha, max atom move = 0.5 3.06466e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.446 | 10.446 | 10.446 | 0.0 | 97.70 Neigh | 0.02702 | 0.02702 | 0.02702 | 0.0 | 0.25 Comm | 0.058603 | 0.058603 | 0.058603 | 0.0 | 0.55 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.01 Other | | 0.1598 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134892 ave 134892 max 134892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134892 Ave neighs/atom = 1162.86 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 : 1324694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324694 -19.718525 -19.718525 2.9759148 -8.2689689 8.1434036 9.0533097 -19.718525 0 1324700 -19.718595 -19.718595 6.0837187 4.4674797 9.2829193 4.5007571 -19.718595 0 1324800 -19.718628 -19.718628 -0.011797016 -0.30115096 0.030822318 0.23493759 -19.718628 0 1324900 -19.718629 -19.718629 -0.022599682 -0.072256859 -0.020830953 0.025288767 -19.718629 0 1325000 -19.71863 -19.71863 -0.0034450914 0.023868473 0.041135627 -0.075339374 -19.71863 0 1325100 -19.71863 -19.71863 0.01428926 0.021173858 0.019693113 0.0020008075 -19.71863 0 1325200 -19.71863 -19.71863 -0.012678693 -0.021631452 -0.017596949 0.0011923207 -19.71863 0 1325300 -19.71863 -19.71863 0.0059368235 0.017237503 0.0084273055 -0.0078543384 -19.71863 0 1325400 -19.71863 -19.71863 0.00032185233 0.00029577793 0.00033123168 0.00033854737 -19.71863 0 1325424 -19.71863 -19.71863 -9.5258923e-05 -0.0002325697 -8.6386486e-05 3.3179414e-05 -19.71863 0 Loop time of 10.9745 on 1 procs for 730 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.718524508 -19.7186298961 -19.7186298961 Force two-norm initial, final = 0.0625185 1.84987e-06 Force max component initial, final = 0.0379608 9.75436e-07 Final line search alpha, max atom move = 1 9.75436e-07 Iterations, force evaluations = 730 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.723 | 10.723 | 10.723 | 0.0 | 97.71 Neigh | 0.026762 | 0.026762 | 0.026762 | 0.0 | 0.24 Comm | 0.060016 | 0.060016 | 0.060016 | 0.0 | 0.55 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.00 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.01 Other | | 0.1632 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134912 ave 134912 max 134912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134912 Ave neighs/atom = 1163.03 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 : 1325424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325424 -19.712366 -19.712366 7.2401284 -8.242372 8.9176854 21.045072 -19.712366 0 1325500 -19.712669 -19.712669 -0.0091356922 0.066864995 -0.29636858 0.20209651 -19.712669 0 1325600 -19.712677 -19.712677 -0.030281198 -0.046561986 -0.026523594 -0.017758013 -19.712677 0 1325700 -19.712677 -19.712677 -0.0013790313 -0.00087578395 -0.0013143771 -0.0019469328 -19.712677 0 1325800 -19.712677 -19.712677 -0.00067556868 -0.00030292309 -0.0015582154 -0.00016556751 -19.712677 0 1325816 -19.712677 -19.712677 1.2052971e-07 2.1974171e-06 4.1890071e-06 -6.0248351e-06 -19.712677 0 Loop time of 5.89924 on 1 procs for 392 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7123659121 -19.7126773621 -19.7126773621 Force two-norm initial, final = 0.103407 3.38238e-07 Force max component initial, final = 0.0882499 7.31429e-08 Final line search alpha, max atom move = 0.5 3.65714e-08 Iterations, force evaluations = 392 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7303 | 5.7303 | 5.7303 | 0.0 | 97.14 Neigh | 0.046725 | 0.046725 | 0.046725 | 0.0 | 0.79 Comm | 0.033839 | 0.033839 | 0.033839 | 0.0 | 0.57 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.01 Other | | 0.0878 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134898 ave 134898 max 134898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134898 Ave neighs/atom = 1162.91 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 : 1325816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325816 -19.704408 -19.704408 9.6520282 -7.684954 8.806242 27.834797 -19.704408 0 1325900 -19.7049 -19.7049 -0.96119921 -2.0711516 -0.6462188 -0.16622719 -19.7049 0 1326000 -19.704906 -19.704906 -0.054139571 -0.071926664 -0.096005068 0.005513018 -19.704906 0 1326100 -19.704906 -19.704906 -0.031011122 0.040080632 -0.13958875 0.0064747528 -19.704906 0 1326200 -19.704906 -19.704906 -0.0030906186 -0.0030001901 -0.0041517259 -0.0021199397 -19.704906 0 1326236 -19.704906 -19.704906 0.0010694708 0.0012283497 0.0013120955 0.00066796707 -19.704906 0 Loop time of 6.36604 on 1 procs for 420 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7044076797 -19.704905855 -19.704905855 Force two-norm initial, final = 0.128622 8.12353e-06 Force max component initial, final = 0.116745 5.50408e-06 Final line search alpha, max atom move = 1 5.50408e-06 Iterations, force evaluations = 420 839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1645 | 6.1645 | 6.1645 | 0.0 | 96.83 Neigh | 0.068722 | 0.068722 | 0.068722 | 0.0 | 1.08 Comm | 0.037521 | 0.037521 | 0.037521 | 0.0 | 0.59 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.00 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.01 Other | | 0.09469 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134786 ave 134786 max 134786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134786 Ave neighs/atom = 1161.95 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 : 1326236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326236 -19.69615 -19.69615 10.374545 -6.7291772 8.0537238 29.799089 -19.69615 0 1326300 -19.696685 -19.696685 -0.25358925 -1.5283147 -0.25357557 1.0211225 -19.696685 0 1326400 -19.696704 -19.696704 -0.0063960954 -0.014379057 0.029276636 -0.034085866 -19.696704 0 1326500 -19.696704 -19.696704 0.0025142582 0.0010915761 0.00022763478 0.0062235637 -19.696704 0 1326600 -19.696704 -19.696704 0.0078426311 -0.0027357447 0.023037012 0.0032266261 -19.696704 0 1326700 -19.696704 -19.696704 2.7348088e-05 5.7269214e-06 0.00039304504 -0.0003167277 -19.696704 0 1326800 -19.696704 -19.696704 2.4255027e-05 4.1009225e-05 -8.7980747e-05 0.0001197366 -19.696704 0 1326842 -19.696704 -19.696704 1.5061757e-05 -1.9700571e-05 5.899503e-06 5.8986339e-05 -19.696704 0 Loop time of 9.17383 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6961504238 -19.6967038445 -19.6967038445 Force two-norm initial, final = 0.134685 2.62591e-07 Force max component initial, final = 0.125018 2.47455e-07 Final line search alpha, max atom move = 1 2.47455e-07 Iterations, force evaluations = 606 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8985 | 8.8985 | 8.8985 | 0.0 | 97.00 Neigh | 0.08515 | 0.08515 | 0.08515 | 0.0 | 0.93 Comm | 0.052979 | 0.052979 | 0.052979 | 0.0 | 0.58 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.01 Other | | 0.1364 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134780 ave 134780 max 134780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134780 Ave neighs/atom = 1161.9 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 : 1326842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326842 -19.688542 -19.688542 9.7842804 -5.6726245 6.875889 28.149577 -19.688542 0 1326900 -19.689019 -19.689019 -0.20989706 -0.15175247 -0.19923404 -0.27870468 -19.689019 0 1327000 -19.689031 -19.689031 0.12543172 0.34231845 -0.25534588 0.2893226 -19.689031 0 1327100 -19.689031 -19.689031 0.0075707015 0.02046341 -0.013349832 0.015598526 -19.689031 0 1327200 -19.689031 -19.689031 -0.0064778669 0.0062154279 -0.004001033 -0.021647996 -19.689031 0 1327300 -19.689031 -19.689031 0.0002207906 0.00041451592 -8.2288623e-05 0.00033014452 -19.689031 0 1327400 -19.689031 -19.689031 6.8536049e-06 1.0997764e-05 -4.5949633e-06 1.4158014e-05 -19.689031 0 1327500 -19.689031 -19.689031 1.955419e-06 5.3671835e-07 -1.41407e-06 6.7436085e-06 -19.689031 0 1327548 -19.689031 -19.689031 5.0641831e-10 1.7306123e-09 -4.3589603e-09 4.1476029e-09 -19.689031 0 Loop time of 10.6302 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.688541534 -19.6890310441 -19.6890310441 Force two-norm initial, final = 0.125927 8.58411e-10 Force max component initial, final = 0.118132 2.13441e-10 Final line search alpha, max atom move = 0.5 1.06721e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.342 | 10.342 | 10.342 | 0.0 | 97.29 Neigh | 0.068348 | 0.068348 | 0.068348 | 0.0 | 0.64 Comm | 0.060425 | 0.060425 | 0.060425 | 0.0 | 0.57 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.00 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.01 Other | | 0.1581 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134792 ave 134792 max 134792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134792 Ave neighs/atom = 1162 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327548 -19.6821 -19.6821 8.3733901 -4.5776393 5.533026 24.164784 -19.6821 0 1327600 -19.68245 -19.68245 -0.12736755 -0.010683767 0.20526685 -0.57668574 -19.68245 0 1327700 -19.682463 -19.682463 -0.062626884 -0.20258761 -0.18704804 0.201755 -19.682463 0 1327800 -19.682464 -19.682464 0.004777466 -0.064596333 0.1024243 -0.023495569 -19.682464 0 1327900 -19.682464 -19.682464 0.0047735448 -0.020096696 0.14853997 -0.11412264 -19.682464 0 1328000 -19.682464 -19.682464 -0.00026122197 -0.0010942352 0.00036847859 -5.7909328e-05 -19.682464 0 1328100 -19.682464 -19.682464 0.00070695177 -0.00020572573 0.00090550903 0.001421072 -19.682464 0 1328200 -19.682464 -19.682464 -6.7634582e-06 -3.9626164e-05 1.5517908e-05 3.8178811e-06 -19.682464 0 1328254 -19.682464 -19.682464 -7.1697833e-09 -3.4789751e-08 1.5866603e-10 1.3121735e-08 -19.682464 0 Loop time of 10.6286 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6821004384 -19.6824639457 -19.6824639457 Force two-norm initial, final = 0.107553 2.23907e-08 Force max component initial, final = 0.101439 5.41386e-09 Final line search alpha, max atom move = 0.5 2.70693e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.359 | 10.359 | 10.359 | 0.0 | 97.46 Neigh | 0.049811 | 0.049811 | 0.049811 | 0.0 | 0.47 Comm | 0.059063 | 0.059063 | 0.059063 | 0.0 | 0.56 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.01 Other | | 0.1596 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134767 ave 134767 max 134767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134767 Ave neighs/atom = 1161.78 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 : 1328254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328254 -19.677087 -19.677087 6.5824378 -3.3948815 4.1387517 19.003443 -19.677087 0 1328300 -19.677306 -19.677306 0.39828834 0.025102957 -0.76303905 1.9328011 -19.677306 0 1328400 -19.677315 -19.677315 0.048749182 0.19279643 0.070333877 -0.11688276 -19.677315 0 1328500 -19.677316 -19.677316 0.063476079 0.096885292 0.061868406 0.031674538 -19.677316 0 1328600 -19.677316 -19.677316 0.010867141 -0.012399734 0.036481144 0.0085200128 -19.677316 0 1328700 -19.677316 -19.677316 9.513564e-05 0.00013909001 0.00012531381 2.1003103e-05 -19.677316 0 1328733 -19.677316 -19.677316 2.3395341e-06 1.1032454e-05 3.361239e-06 -7.3750907e-06 -19.677316 0 Loop time of 7.22067 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6770874787 -19.6773156895 -19.6773156895 Force two-norm initial, final = 0.08426 9.39492e-08 Force max component initial, final = 0.0797926 4.63351e-08 Final line search alpha, max atom move = 1 4.63351e-08 Iterations, force evaluations = 479 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0262 | 7.0262 | 7.0262 | 0.0 | 97.31 Neigh | 0.045446 | 0.045446 | 0.045446 | 0.0 | 0.63 Comm | 0.040784 | 0.040784 | 0.040784 | 0.0 | 0.56 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.01 Other | | 0.1075 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134705 ave 134705 max 134705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134705 Ave neighs/atom = 1161.25 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328733 -19.673626 -19.673626 4.5673985 -2.2983782 2.7986188 13.201955 -19.673626 0 1328800 -19.673737 -19.673737 -0.028939914 -0.055534678 -0.002217947 -0.029067117 -19.673737 0 1328900 -19.673738 -19.673738 -0.096823575 -0.19494488 -0.06581834 -0.029707506 -19.673738 0 1329000 -19.673739 -19.673739 -0.06604234 -0.052174665 -0.061498984 -0.084453371 -19.673739 0 1329100 -19.673741 -19.673741 0.055059627 0.24117438 0.3812057 -0.4572012 -19.673741 0 1329200 -19.673741 -19.673741 -0.0015921831 -0.0024622143 -0.005133861 0.002819526 -19.673741 0 1329300 -19.673741 -19.673741 -0.0010248073 0.00033525276 -0.00085720214 -0.0025524724 -19.673741 0 1329398 -19.673741 -19.673741 -0.0015559239 -0.0013314773 -0.0024420879 -0.00089420662 -19.673741 0 Loop time of 9.95188 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6736263649 -19.6737409277 -19.6737409277 Force two-norm initial, final = 0.0584595 1.26367e-05 Force max component initial, final = 0.0554442 1.02573e-05 Final line search alpha, max atom move = 1 1.02573e-05 Iterations, force evaluations = 665 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7158 | 9.7158 | 9.7158 | 0.0 | 97.63 Neigh | 0.030771 | 0.030771 | 0.030771 | 0.0 | 0.31 Comm | 0.055556 | 0.055556 | 0.055556 | 0.0 | 0.56 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.01 Other | | 0.1489 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14007 ave 14007 max 14007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134676 ave 134676 max 134676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134676 Ave neighs/atom = 1161 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 : 1329398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329398 -19.67177 -19.67177 2.451935 -1.1969815 1.4779599 7.0748267 -19.67177 0 1329400 -19.671772 -19.671772 -0.089049638 0.40639889 0.23989918 -0.91344698 -19.671772 0 1329500 -19.671809 -19.671809 0.013063706 0.032340114 0.031491718 -0.024640714 -19.671809 0 1329600 -19.671809 -19.671809 -0.01682668 -0.0092023766 -0.013187605 -0.028090059 -19.671809 0 1329700 -19.671809 -19.671809 -0.0097658975 -0.010993903 0.0078343387 -0.026138129 -19.671809 0 1329800 -19.671809 -19.671809 0.0024242765 -0.0055020736 0.0059509631 0.0068239401 -19.671809 0 1329867 -19.671809 -19.671809 4.8945444e-05 9.6805434e-05 0.00010948334 -5.9452439e-05 -19.671809 0 Loop time of 7.01826 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.671770236 -19.6718090859 -19.6718090859 Force two-norm initial, final = 0.0313733 1.00066e-06 Force max component initial, final = 0.0297164 4.59895e-07 Final line search alpha, max atom move = 1 4.59895e-07 Iterations, force evaluations = 469 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8585 | 6.8585 | 6.8585 | 0.0 | 97.72 Neigh | 0.015082 | 0.015082 | 0.015082 | 0.0 | 0.21 Comm | 0.038702 | 0.038702 | 0.038702 | 0.0 | 0.55 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.01 Other | | 0.1054 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134613 ave 134613 max 134613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134613 Ave neighs/atom = 1160.46 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 : 1329867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329867 -19.671538 -19.671538 0.34668533 -0.15553256 0.21780972 0.97777883 -19.671538 0 1329900 -19.671545 -19.671545 0.014174383 0.028323611 -0.23417816 0.2483777 -19.671545 0 1330000 -19.671546 -19.671546 -0.0020274585 0.039839871 -0.029993722 -0.015928524 -19.671546 0 1330100 -19.671546 -19.671546 -0.066506376 -0.10555297 -0.039107879 -0.054858284 -19.671546 0 1330200 -19.671546 -19.671546 0.020922848 0.0014999965 0.020485318 0.040783229 -19.671546 0 1330300 -19.671546 -19.671546 0.0041285092 0.0039472242 0.0039612386 0.0044770649 -19.671546 0 1330400 -19.671546 -19.671546 0.00037885448 0.00011218105 0.00015719702 0.00086718536 -19.671546 0 1330500 -19.671546 -19.671546 -0.00015341118 -0.00071767895 -0.00060854237 0.00086598778 -19.671546 0 1330573 -19.671546 -19.671546 -1.2041446e-06 -3.3934686e-05 3.4793045e-05 -4.4707926e-06 -19.671546 0 Loop time of 10.5555 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6715379128 -19.6715459198 -19.6715459198 Force two-norm initial, final = 0.00507113 3.07583e-07 Force max component initial, final = 0.00410729 1.46154e-07 Final line search alpha, max atom move = 0.5 7.30771e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.331 | 10.331 | 10.331 | 0.0 | 97.88 Neigh | 0.007755 | 0.007755 | 0.007755 | 0.0 | 0.07 Comm | 0.057106 | 0.057106 | 0.057106 | 0.0 | 0.54 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.01 Other | | 0.1581 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134632 ave 134632 max 134632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134632 Ave neighs/atom = 1160.62 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 : 1330573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330573 -19.672931 -19.672931 -1.7108763 0.87596942 -1.0265788 -4.9820195 -19.672931 0 1330600 -19.672953 -19.672953 0.0071819769 0.041801391 0.095933122 -0.11618858 -19.672953 0 1330700 -19.672954 -19.672954 -0.072556082 -0.078537571 -0.067391623 -0.071739051 -19.672954 0 1330800 -19.672954 -19.672954 0.05831377 0.055643503 0.02370974 0.095588067 -19.672954 0 1330900 -19.672955 -19.672955 0.01194352 0.082302562 -0.07408853 0.027616529 -19.672955 0 1331000 -19.672955 -19.672955 0.0036514046 0.0023401943 0.0040489554 0.0045650642 -19.672955 0 1331100 -19.672955 -19.672955 -0.0017653278 -0.0071261722 -0.0031172566 0.0049474455 -19.672955 0 1331188 -19.672955 -19.672955 6.3486058e-07 -0.00018698941 3.3864275e-05 0.00015502972 -19.672955 0 Loop time of 9.22395 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6729312557 -19.6729547091 -19.6729547091 Force two-norm initial, final = 0.0221695 1.87545e-06 Force max component initial, final = 0.0209279 7.8543e-07 Final line search alpha, max atom move = 1 7.8543e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0106 | 9.0106 | 9.0106 | 0.0 | 97.69 Neigh | 0.023132 | 0.023132 | 0.023132 | 0.0 | 0.25 Comm | 0.051069 | 0.051069 | 0.051069 | 0.0 | 0.55 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.00 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.01 Other | | 0.1383 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134605 ave 134605 max 134605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134605 Ave neighs/atom = 1160.39 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 : 1331188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331188 -19.675935 -19.675935 -3.672536 1.8792669 -2.2066575 -10.690217 -19.675935 0 1331200 -19.676003 -19.676003 -0.40228464 -0.8714571 -0.17459551 -0.16080131 -19.676003 0 1331300 -19.676016 -19.676016 0.0096926469 -0.087945785 0.10917972 0.0078440025 -19.676016 0 1331400 -19.676017 -19.676017 -0.031682298 -0.010411903 -0.10839808 0.023763086 -19.676017 0 1331500 -19.676017 -19.676017 0.020638476 -0.071546316 0.064448195 0.069013548 -19.676017 0 1331600 -19.676018 -19.676018 0.00043193131 -0.0004338458 0.003159574 -0.0014299343 -19.676018 0 1331700 -19.676018 -19.676018 0.00011742732 0.0008626307 -6.2906121e-05 -0.00044744262 -19.676018 0 1331800 -19.676018 -19.676018 0.00023095156 0.00015834876 0.000158821 0.00037568492 -19.676018 0 1331900 -19.676018 -19.676018 -7.3702602e-05 4.4840153e-05 -8.331812e-05 -0.00018262984 -19.676018 0 1332000 -19.676018 -19.676018 -6.782832e-06 -6.7135464e-06 -9.8202884e-06 -3.8146613e-06 -19.676018 0 1332041 -19.676018 -19.676018 -1.1196307e-05 -1.6773327e-05 -7.5570376e-06 -9.2585562e-06 -19.676018 0 Loop time of 12.7709 on 1 procs for 853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.675935208 -19.6760178888 -19.6760178888 Force two-norm initial, final = 0.0473186 8.73006e-08 Force max component initial, final = 0.0449036 7.04451e-08 Final line search alpha, max atom move = 1 7.04451e-08 Iterations, force evaluations = 853 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.482 | 12.482 | 12.482 | 0.0 | 97.74 Neigh | 0.026802 | 0.026802 | 0.026802 | 0.0 | 0.21 Comm | 0.07071 | 0.07071 | 0.07071 | 0.0 | 0.55 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.01 Other | | 0.1904 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134653 ave 134653 max 134653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134653 Ave neighs/atom = 1160.8 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 : 1332041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332041 -19.680505 -19.680505 -5.4831675 2.8668294 -3.3649713 -15.951361 -19.680505 0 1332100 -19.680675 -19.680675 0.073229136 0.30832639 -0.14261472 0.053975744 -19.680675 0 1332200 -19.680683 -19.680683 -0.0044767684 0.023626769 -0.044256131 0.0071990562 -19.680683 0 1332300 -19.680684 -19.680684 -0.09682297 0.010240315 -0.21885914 -0.081850081 -19.680684 0 1332400 -19.680684 -19.680684 0.00037675495 5.8265377e-06 0.0015759232 -0.00045148492 -19.680684 0 1332500 -19.680684 -19.680684 0.0070690788 0.0083958124 0.0079964613 0.0048149627 -19.680684 0 1332600 -19.680684 -19.680684 0.0019732959 0.00030687295 -0.00070862137 0.0063216362 -19.680684 0 1332700 -19.680684 -19.680684 -0.0016305351 -0.0038043219 -0.0024317119 0.0013444286 -19.680684 0 1332800 -19.680684 -19.680684 -5.9769647e-06 -6.3710986e-06 -6.6894251e-06 -4.8703704e-06 -19.680684 0 1332900 -19.680684 -19.680684 -1.4160397e-06 -1.1378515e-06 -2.1636814e-06 -9.4658609e-07 -19.680684 0 1333000 -19.680684 -19.680684 -1.7603361e-08 -2.6610555e-08 -1.471245e-08 -1.1487077e-08 -19.680684 0 1333005 -19.680684 -19.680684 8.7388821e-09 7.5781989e-08 -5.8037115e-09 -4.3761631e-08 -19.680684 0 Loop time of 14.4172 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6805046854 -19.6806837183 -19.6806837183 Force two-norm initial, final = 0.0706582 3.7503e-10 Force max component initial, final = 0.0669946 3.18208e-10 Final line search alpha, max atom move = 1 3.18208e-10 Iterations, force evaluations = 964 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.058 | 14.058 | 14.058 | 0.0 | 97.51 Neigh | 0.060714 | 0.060714 | 0.060714 | 0.0 | 0.42 Comm | 0.080642 | 0.080642 | 0.080642 | 0.0 | 0.56 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.01 Other | | 0.2167 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134650 ave 134650 max 134650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134650 Ave neighs/atom = 1160.78 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 : 1333005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333005 -19.686531 -19.686531 -7.1013418 3.836345 -4.5533419 -20.587029 -19.686531 0 1333100 -19.686828 -19.686828 0.15257 -0.46108478 0.50299733 0.41579744 -19.686828 0 1333200 -19.68683 -19.68683 0.1118603 0.34368508 -0.044623955 0.03651977 -19.68683 0 1333300 -19.68683 -19.68683 -0.0018304517 -0.18152833 0.031981618 0.14405536 -19.68683 0 1333400 -19.68683 -19.68683 0.080739417 0.11262057 0.04461832 0.084979363 -19.68683 0 1333500 -19.68683 -19.68683 -0.0016530297 0.022464589 -0.0017490961 -0.025674582 -19.68683 0 1333600 -19.68683 -19.68683 -0.001333546 -0.0017747301 -0.0015230918 -0.00070281602 -19.68683 0 1333700 -19.68683 -19.68683 0.00029571928 0.00036955144 -3.0367329e-05 0.00054797373 -19.68683 0 1333714 -19.68683 -19.68683 1.0185702e-07 1.86964e-05 -1.6940283e-05 -1.4505462e-06 -19.68683 0 Loop time of 10.6507 on 1 procs for 709 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 = -19.6865309217 -19.6868303379 -19.6868303379 Force two-norm initial, final = 0.0914486 2.02843e-07 Force max component initial, final = 0.0864482 7.84858e-08 Final line search alpha, max atom move = 0.5 3.92429e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.379 | 10.379 | 10.379 | 0.0 | 97.44 Neigh | 0.052071 | 0.052071 | 0.052071 | 0.0 | 0.49 Comm | 0.060184 | 0.060184 | 0.060184 | 0.0 | 0.57 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.01 Other | | 0.1588 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134658 ave 134658 max 134658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134658 Ave neighs/atom = 1160.84 Neighbor list builds = 27 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333714 -19.693786 -19.693786 -8.4231861 4.7250325 -5.6718942 -24.322696 -19.693786 0 1333800 -19.6942 -19.6942 -0.023553692 -0.01325896 -0.12956675 0.072164635 -19.6942 0 1333900 -19.694204 -19.694204 -0.033538832 0.079118679 -0.16456645 -0.015168724 -19.694204 0 1334000 -19.694204 -19.694204 0.085115443 0.1682487 0.032153139 0.054944495 -19.694204 0 1334100 -19.694206 -19.694206 0.0067804635 -0.024492809 -0.045976437 0.090810637 -19.694206 0 1334200 -19.694206 -19.694206 -0.0082645669 0.036680447 -0.053535498 -0.0079386497 -19.694206 0 1334300 -19.694206 -19.694206 -0.003300369 0.023380329 -0.006291308 -0.026990128 -19.694206 0 1334400 -19.694206 -19.694206 0.016529745 0.0089964325 0.029458094 0.011134709 -19.694206 0 1334500 -19.694206 -19.694206 0.0085514976 0.013716831 0.0041246049 0.0078130574 -19.694206 0 1334600 -19.694206 -19.694206 -0.0019493593 0.00058572021 -0.0078874121 0.0014536139 -19.694206 0 1334667 -19.694206 -19.694206 0.0028272813 0.00099697627 0.0051392663 0.0023456013 -19.694206 0 Loop time of 14.3272 on 1 procs for 953 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6937856529 -19.6942058411 -19.6942058411 Force two-norm initial, final = 0.108421 2.43778e-05 Force max component initial, final = 0.102111 2.15707e-05 Final line search alpha, max atom move = 1 2.15707e-05 Iterations, force evaluations = 953 1905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.946 | 13.946 | 13.946 | 0.0 | 97.34 Neigh | 0.084887 | 0.084887 | 0.084887 | 0.0 | 0.59 Comm | 0.081541 | 0.081541 | 0.081541 | 0.0 | 0.57 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.01 Other | | 0.2134 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134740 ave 134740 max 134740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134740 Ave neighs/atom = 1161.55 Neighbor list builds = 45 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1334667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334667 -19.701829 -19.701829 -9.1605029 5.6030428 -6.717382 -26.367169 -19.701829 0 1334700 -19.70229 -19.70229 1.2788983 1.5931338 -1.2772084 3.5207694 -19.70229 0 1334800 -19.702327 -19.702327 0.45913838 0.35755608 0.68129347 0.33856559 -19.702327 0 1334900 -19.702328 -19.702328 -0.033892595 -0.092846374 -0.060189274 0.051357863 -19.702328 0 1335000 -19.702329 -19.702329 0.067438286 0.013420911 0.087040334 0.10185361 -19.702329 0 1335100 -19.70233 -19.70233 0.001148739 0.056553414 -0.021894004 -0.031213192 -19.70233 0 1335200 -19.70233 -19.70233 -0.021655421 0.020659244 -0.045316516 -0.04030899 -19.70233 0 1335300 -19.70233 -19.70233 0.0011315116 0.012507746 -0.0074719911 -0.0016412196 -19.70233 0 1335400 -19.70233 -19.70233 -0.00031919774 -0.0054074524 0.0061301106 -0.0016802515 -19.70233 0 1335500 -19.70233 -19.70233 0.0016729377 0.0011401504 0.0022827983 0.0015958643 -19.70233 0 1335600 -19.70233 -19.70233 -0.00033726652 -0.00093492657 0.0003231058 -0.0003999788 -19.70233 0 1335700 -19.70233 -19.70233 -2.1320371e-05 -0.00020848778 0.00019215534 -4.7628671e-05 -19.70233 0 1335724 -19.70233 -19.70233 -4.5201902e-07 8.7792377e-08 -4.1604147e-07 -1.027808e-06 -19.70233 0 Loop time of 15.9042 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.701829373 -19.7023303773 -19.7023303773 Force two-norm initial, final = 0.118453 1.72261e-07 Force max component initial, final = 0.110663 3.25122e-08 Final line search alpha, max atom move = 0.5 1.62561e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.491 | 15.491 | 15.491 | 0.0 | 97.40 Neigh | 0.085344 | 0.085344 | 0.085344 | 0.0 | 0.54 Comm | 0.089961 | 0.089961 | 0.089961 | 0.0 | 0.57 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.01 Other | | 0.2368 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134822 ave 134822 max 134822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134822 Ave neighs/atom = 1162.26 Neighbor list builds = 45 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335724 -19.709887 -19.709887 -8.9391437 6.5476368 -7.5646976 -25.80037 -19.709887 0 1335800 -19.710363 -19.710363 0.69347946 -1.2021741 2.3155726 0.96703993 -19.710363 0 1335900 -19.710376 -19.710376 -0.021359377 -0.12942294 0.00769331 0.057651501 -19.710376 0 1336000 -19.710377 -19.710377 0.012824108 0.0057849432 -0.024164343 0.056851723 -19.710377 0 1336100 -19.710377 -19.710377 -0.0095057834 -0.18657298 0.085401036 0.072654595 -19.710377 0 1336200 -19.710377 -19.710377 0.0031002041 -0.0013782886 0.0086444963 0.0020344045 -19.710377 0 1336300 -19.710377 -19.710377 -0.0052137819 -0.012301729 -0.0010331512 -0.002306466 -19.710377 0 1336400 -19.710377 -19.710377 0.0061691419 -0.00065228187 0.0060662917 0.013093416 -19.710377 0 1336500 -19.710377 -19.710377 -0.0014628906 0.0016176439 6.2921868e-05 -0.0060692377 -19.710377 0 1336600 -19.710377 -19.710377 -7.6689573e-05 -0.00012045017 -8.3088502e-05 -2.6530044e-05 -19.710377 0 1336700 -19.710377 -19.710377 1.1990359e-05 1.1494206e-05 7.7511876e-06 1.6725685e-05 -19.710377 0 1336781 -19.710377 -19.710377 -5.7977203e-09 2.848834e-08 -3.1089275e-08 -1.4792226e-08 -19.710377 0 Loop time of 15.9113 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7098874074 -19.7103769146 -19.7103769146 Force two-norm initial, final = 0.117931 1.5693e-08 Force max component initial, final = 0.108252 4.15316e-09 Final line search alpha, max atom move = 0.5 2.07658e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.47 | 15.47 | 15.47 | 0.0 | 97.23 Neigh | 0.11074 | 0.11074 | 0.11074 | 0.0 | 0.70 Comm | 0.091301 | 0.091301 | 0.091301 | 0.0 | 0.57 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.01 Other | | 0.2376 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134779 ave 134779 max 134779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134779 Ave neighs/atom = 1161.89 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 : 1336781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336781 -19.716732 -19.716732 -7.4261325 7.2913027 -8.0394172 -21.530283 -19.716732 0 1336800 -19.717038 -19.717038 -0.43807485 -0.12826458 -0.10419269 -1.0817673 -19.717038 0 1336900 -19.71708 -19.71708 0.39803397 0.66957765 0.19325427 0.33127 -19.71708 0 1337000 -19.717082 -19.717082 -0.09936634 -0.076090127 0.11126548 -0.33327437 -19.717082 0 1337100 -19.717083 -19.717083 -0.073809627 -0.29550202 0.2222626 -0.14818946 -19.717083 0 1337200 -19.717086 -19.717086 -0.02056264 -0.029074516 0.011948012 -0.044561416 -19.717086 0 1337300 -19.717086 -19.717086 -0.021791203 0.023430585 -0.041060527 -0.047743667 -19.717086 0 1337400 -19.717086 -19.717086 -0.0034262571 -0.0057254349 -0.0032176453 -0.0013356912 -19.717086 0 1337500 -19.717086 -19.717086 -0.0018556229 -0.002225815 -0.0048920176 0.0015509641 -19.717086 0 1337599 -19.717086 -19.717086 -2.619752e-06 -3.0614238e-06 -5.8346284e-06 1.0367963e-06 -19.717086 0 Loop time of 12.3021 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7167317765 -19.7170864774 -19.7170864774 Force two-norm initial, final = 0.102658 3.81404e-08 Force max component initial, final = 0.0903105 2.44715e-08 Final line search alpha, max atom move = 0.5 1.22357e-08 Iterations, force evaluations = 818 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.973 | 11.973 | 11.973 | 0.0 | 97.32 Neigh | 0.074462 | 0.074462 | 0.074462 | 0.0 | 0.61 Comm | 0.06989 | 0.06989 | 0.06989 | 0.0 | 0.57 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.01 Other | | 0.1839 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134851 ave 134851 max 134851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134851 Ave neighs/atom = 1162.51 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 : 1337599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337599 -19.720725 -19.720725 -4.1771221 7.8396386 -7.9577906 -12.413214 -19.720725 0 1337600 -19.720734 -19.720734 2.8515257 5.4721651 0.95742522 2.1249867 -19.720734 0 1337700 -19.720871 -19.720871 0.069196596 0.070064742 -0.2005598 0.33808484 -19.720871 0 1337800 -19.720873 -19.720873 0.10384629 0.064940063 -0.0082093347 0.25480813 -19.720873 0 1337900 -19.720874 -19.720874 -0.0072459828 -0.094311683 0.14717155 -0.074597811 -19.720874 0 1338000 -19.720876 -19.720876 0.00047123414 -0.0024593686 -0.0094457383 0.013318809 -19.720876 0 1338100 -19.720876 -19.720876 -0.0077929779 -0.0054268353 -0.010986592 -0.0069655059 -19.720876 0 1338200 -19.720876 -19.720876 0.0007034335 -0.00042120244 0.0068862316 -0.0043547287 -19.720876 0 1338300 -19.720876 -19.720876 0.0058915569 0.0076634677 0.0024607988 0.0075504043 -19.720876 0 1338400 -19.720876 -19.720876 2.6180434e-05 0.00024627544 -0.00018470984 1.6975695e-05 -19.720876 0 1338500 -19.720876 -19.720876 3.3207153e-07 1.312059e-07 -7.0411735e-07 1.569126e-06 -19.720876 0 1338600 -19.720876 -19.720876 7.6217569e-07 1.0438678e-06 -1.7200435e-06 2.9627028e-06 -19.720876 0 1338656 -19.720876 -19.720876 -7.912601e-10 8.5525013e-10 -2.4288373e-09 -8.0019317e-10 -19.720876 0 Loop time of 15.8459 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7207249631 -19.7208760856 -19.7208760856 Force two-norm initial, final = 0.0709568 2.18989e-10 Force max component initial, final = 0.0520563 5.64737e-11 Final line search alpha, max atom move = 0.5 2.82368e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.486 | 15.486 | 15.486 | 0.0 | 97.73 Neigh | 0.034678 | 0.034678 | 0.034678 | 0.0 | 0.22 Comm | 0.086915 | 0.086915 | 0.086915 | 0.0 | 0.55 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.0011158 | 0.0011158 | 0.0011158 | 0.0 | 0.01 Other | | 0.237 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134899 ave 134899 max 134899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134899 Ave neighs/atom = 1162.92 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 : 1338656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338656 -19.720231 -19.720231 0.88451512 7.9321268 -7.1370338 1.8584524 -19.720231 0 1338700 -19.720291 -19.720291 -0.22060791 -0.66940119 -0.38433698 0.39191444 -19.720291 0 1338800 -19.720294 -19.720294 0.27334937 0.28702221 -0.0088436107 0.5418695 -19.720294 0 1338900 -19.720296 -19.720296 0.0079905825 -0.22065527 -0.077269691 0.32189671 -19.720296 0 1339000 -19.720298 -19.720298 0.0076568469 0.31471994 -0.15004459 -0.14170481 -19.720298 0 1339100 -19.720299 -19.720299 -0.01433662 -0.065889523 0.019275621 0.0036040426 -19.720299 0 1339200 -19.720299 -19.720299 0.0050955375 -0.0038656297 0.010014352 0.0091378897 -19.720299 0 1339300 -19.720299 -19.720299 -0.0026108899 0.012705394 0.0016706201 -0.022208683 -19.720299 0 1339400 -19.720299 -19.720299 -0.0010374947 0.000820044 -0.0011448602 -0.0027876679 -19.720299 0 1339500 -19.720299 -19.720299 -0.00025015954 -0.00026391846 0.00013861998 -0.00062518014 -19.720299 0 1339600 -19.720299 -19.720299 -0.00021254336 9.0127993e-05 -0.00019016143 -0.00053759665 -19.720299 0 1339614 -19.720299 -19.720299 -3.1287304e-05 -0.00017445776 -9.6611667e-05 0.00017720751 -19.720299 0 Loop time of 14.3414 on 1 procs for 958 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7202311072 -19.720299229 -19.720299229 Force two-norm initial, final = 0.0460845 1.15436e-06 Force max component initial, final = 0.0332601 7.43049e-07 Final line search alpha, max atom move = 1 7.43049e-07 Iterations, force evaluations = 958 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.025 | 14.025 | 14.025 | 0.0 | 97.79 Neigh | 0.022802 | 0.022802 | 0.022802 | 0.0 | 0.16 Comm | 0.077661 | 0.077661 | 0.077661 | 0.0 | 0.54 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.01 Other | | 0.2144 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134839 ave 134839 max 134839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134839 Ave neighs/atom = 1162.41 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 : 1339614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339614 -19.714437 -19.714437 6.9515399 7.3000969 -5.5992554 19.153778 -19.714437 0 1339700 -19.714713 -19.714713 0.40268029 0.69906116 0.24783152 0.26114819 -19.714713 0 1339800 -19.714741 -19.714741 0.16449115 0.48919876 0.4460526 -0.44177789 -19.714741 0 1339900 -19.714742 -19.714742 0.13161538 0.23427729 -0.0019167038 0.16248555 -19.714742 0 1340000 -19.714744 -19.714744 -0.018961219 -0.011612066 -0.13238776 0.087116167 -19.714744 0 1340100 -19.714744 -19.714744 0.11555536 0.13009494 0.16703152 0.049539624 -19.714744 0 1340200 -19.714745 -19.714745 -0.0050734888 -0.021946108 -0.0064038575 0.013129499 -19.714745 0 1340300 -19.714745 -19.714745 -0.027731263 -0.019023277 -0.023666978 -0.040503534 -19.714745 0 1340400 -19.714745 -19.714745 0.0028420195 -0.0047706772 0.013499362 -0.00020262646 -19.714745 0 1340500 -19.714745 -19.714745 0.00042323629 2.5604098e-05 0.00026109514 0.00098300964 -19.714745 0 1340600 -19.714745 -19.714745 2.5983522e-05 9.2843403e-05 -9.9903499e-05 8.5010662e-05 -19.714745 0 1340700 -19.714745 -19.714745 2.5908154e-06 5.2406909e-06 -8.8791332e-06 1.1410888e-05 -19.714745 0 1340800 -19.714745 -19.714745 -4.8351211e-07 1.4968796e-06 -2.1072683e-06 -8.4014765e-07 -19.714745 0 1340900 -19.714745 -19.714745 -1.1991494e-06 -2.1370542e-06 -2.7737151e-07 -1.1830226e-06 -19.714745 0 1340902 -19.714745 -19.714745 9.6890396e-07 1.6732532e-06 2.775116e-07 9.5594708e-07 -19.714745 0 Loop time of 19.3022 on 1 procs for 1288 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7144370462 -19.7147449387 -19.7147449387 Force two-norm initial, final = 0.0908486 8.23847e-09 Force max component initial, final = 0.0803153 7.01712e-09 Final line search alpha, max atom move = 1 7.01712e-09 Iterations, force evaluations = 1288 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.873 | 18.873 | 18.873 | 0.0 | 97.78 Neigh | 0.033934 | 0.033934 | 0.033934 | 0.0 | 0.18 Comm | 0.10495 | 0.10495 | 0.10495 | 0.0 | 0.54 Output | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.00 Modify | 0.0013931 | 0.0013931 | 0.0013931 | 0.0 | 0.01 Other | | 0.2885 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134858 ave 134858 max 134858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134858 Ave neighs/atom = 1162.57 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 : 1340902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340902 -19.703973 -19.703973 12.698442 5.8381733 -3.7394964 35.996649 -19.703973 0 1341000 -19.70481 -19.70481 0.73586563 2.2517479 1.1796765 -1.2238275 -19.70481 0 1341100 -19.704818 -19.704818 -0.029617451 -0.060640645 -0.065482198 0.03727049 -19.704818 0 1341200 -19.704818 -19.704818 -0.056146229 -0.044200008 -0.040627068 -0.08361161 -19.704818 0 1341300 -19.704819 -19.704819 -5.1597052e-05 -0.0018288739 0.0032937378 -0.001619655 -19.704819 0 1341400 -19.704819 -19.704819 -0.0001303568 0.0017863329 -0.0017444608 -0.00043294247 -19.704819 0 1341500 -19.704819 -19.704819 -7.8430023e-05 0.00051595178 -0.00032956162 -0.00042168023 -19.704819 0 1341600 -19.704819 -19.704819 -4.8171856e-05 0.00023199143 -0.00025682426 -0.00011968274 -19.704819 0 1341608 -19.704819 -19.704819 -3.1600397e-08 -1.9020218e-07 -4.7987498e-07 5.7527597e-07 -19.704819 0 Loop time of 10.642 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7039728129 -19.7048185364 -19.7048185364 Force two-norm initial, final = 0.156635 9.23943e-08 Force max component initial, final = 0.150969 2.21459e-08 Final line search alpha, max atom move = 0.5 1.1073e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.336 | 10.336 | 10.336 | 0.0 | 97.12 Neigh | 0.085871 | 0.085871 | 0.085871 | 0.0 | 0.81 Comm | 0.061103 | 0.061103 | 0.061103 | 0.0 | 0.57 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.01 Other | | 0.1581 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134810 ave 134810 max 134810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134810 Ave neighs/atom = 1162.16 Neighbor list builds = 45 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1341608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341608 -19.690612 -19.690612 16.754922 3.8007151 -2.0567775 48.520827 -19.690612 0 1341700 -19.691976 -19.691976 -0.089456218 -1.0155103 0.37627732 0.37086431 -19.691976 0 1341800 -19.692019 -19.692019 -4.9693412e-05 0.0010720112 -0.00032854085 -0.00089255058 -19.692019 0 1341900 -19.692019 -19.692019 0.019328637 0.060352458 0.053708576 -0.056075122 -19.692019 0 1342000 -19.692019 -19.692019 -0.019904077 -0.021824567 -0.018126786 -0.019760879 -19.692019 0 1342100 -19.692019 -19.692019 -0.0052445963 -0.018516073 0.019629356 -0.016847072 -19.692019 0 1342200 -19.692019 -19.692019 0.0082429985 0.0060529515 0.014772132 0.0039039123 -19.692019 0 1342300 -19.692019 -19.692019 0.0011283029 -0.0025873358 0.0037363493 0.002235895 -19.692019 0 1342400 -19.692019 -19.692019 0.00023912641 0.00030050656 -0.00084118563 0.0012580583 -19.692019 0 1342446 -19.692019 -19.692019 0.00016127642 -4.0634985e-05 0.00045073666 7.3727577e-05 -19.692019 0 Loop time of 12.6438 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6906116353 -19.6920191668 -19.6920191668 Force two-norm initial, final = 0.208081 2.08822e-06 Force max component initial, final = 0.203566 1.89192e-06 Final line search alpha, max atom move = 1 1.89192e-06 Iterations, force evaluations = 838 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.262 | 12.262 | 12.262 | 0.0 | 96.98 Neigh | 0.11799 | 0.11799 | 0.11799 | 0.0 | 0.93 Comm | 0.073651 | 0.073651 | 0.073651 | 0.0 | 0.58 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.00 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.01 Other | | 0.1891 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134752 ave 134752 max 134752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134752 Ave neighs/atom = 1161.66 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 : 1342446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342446 -19.676283 -19.676283 18.68947 1.6700615 -0.72310067 55.121449 -19.676283 0 1342500 -19.677949 -19.677949 -0.31653315 -0.13358839 -0.13026105 -0.68575002 -19.677949 0 1342600 -19.678013 -19.678013 0.043727599 0.12501065 0.078687753 -0.072515603 -19.678013 0 1342700 -19.678016 -19.678016 -0.073934922 -0.27716287 -0.0066237987 0.061981906 -19.678016 0 1342800 -19.678018 -19.678018 0.00046730638 0.0009028706 4.3262477e-05 0.00045578607 -19.678018 0 1342900 -19.678018 -19.678018 0.001842185 0.0032667461 0.0015826203 0.00067718881 -19.678018 0 1343000 -19.678018 -19.678018 0.00019716786 0.0040915356 -0.0025057081 -0.00099432391 -19.678018 0 1343100 -19.678018 -19.678018 1.9645809e-05 8.3368711e-05 1.392345e-05 -3.8354735e-05 -19.678018 0 1343200 -19.678018 -19.678018 -5.2858767e-06 1.9925363e-06 -7.4705425e-06 -1.0379624e-05 -19.678018 0 1343300 -19.678018 -19.678018 -9.1022668e-07 7.2592536e-07 -3.7053254e-06 2.4871998e-07 -19.678018 0 1343400 -19.678018 -19.678018 -7.3273997e-07 6.0674471e-07 -2.2612164e-06 -5.4374824e-07 -19.678018 0 1343500 -19.678018 -19.678018 -1.5758013e-08 -8.5068985e-08 7.9404054e-08 -4.1609108e-08 -19.678018 0 1343512 -19.678018 -19.678018 -9.872631e-10 1.2671057e-08 1.7935049e-08 -3.3567896e-08 -19.678018 0 Loop time of 16.0283 on 1 procs for 1066 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6762826153 -19.6780179169 -19.6780179169 Force two-norm initial, final = 0.235571 1.80896e-10 Force max component initial, final = 0.231366 1.40886e-10 Final line search alpha, max atom move = 1 1.40886e-10 Iterations, force evaluations = 1066 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.558 | 15.558 | 15.558 | 0.0 | 97.07 Neigh | 0.13712 | 0.13712 | 0.13712 | 0.0 | 0.86 Comm | 0.092541 | 0.092541 | 0.092541 | 0.0 | 0.58 Output | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.00 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.01 Other | | 0.2388 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134770 ave 134770 max 134770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134770 Ave neighs/atom = 1161.81 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 : 1343512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343512 -19.662368 -19.662368 18.814939 -0.081713043 0.14813364 56.378398 -19.662368 0 1343600 -19.664113 -19.664113 0.48734837 -1.4763782 -0.27052611 3.2089494 -19.664113 0 1343700 -19.664136 -19.664136 0.030928853 0.048409299 0.02013434 0.024242922 -19.664136 0 1343800 -19.664136 -19.664136 0.01202833 -0.0019945473 0.016031399 0.022048138 -19.664136 0 1343900 -19.664136 -19.664136 -0.025577844 -0.0028101124 -0.057696019 -0.016227399 -19.664136 0 1344000 -19.664136 -19.664136 -0.0016517389 -0.0047611915 -0.0019106827 0.0017166577 -19.664136 0 1344100 -19.664136 -19.664136 -1.6311212e-05 9.2750694e-07 -0.00013655013 8.6688982e-05 -19.664136 0 1344200 -19.664136 -19.664136 9.594661e-06 1.4743348e-05 -3.9306056e-07 1.4433696e-05 -19.664136 0 1344249 -19.664136 -19.664136 -1.0233241e-08 -4.5825205e-07 -5.8949581e-07 1.0170481e-06 -19.664136 0 Loop time of 11.1095 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6623676417 -19.6641362716 -19.6641362716 Force two-norm initial, final = 0.240819 1.65039e-08 Force max component initial, final = 0.236768 4.27097e-09 Final line search alpha, max atom move = 0.5 2.13549e-09 Iterations, force evaluations = 737 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.761 | 10.761 | 10.761 | 0.0 | 96.86 Neigh | 0.11687 | 0.11687 | 0.11687 | 0.0 | 1.05 Comm | 0.065605 | 0.065605 | 0.065605 | 0.0 | 0.59 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.01 Other | | 0.1648 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134605 ave 134605 max 134605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134605 Ave neighs/atom = 1160.39 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 : 1344249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344249 -19.649619 -19.649619 17.652958 -1.4109103 0.58921824 53.780565 -19.649619 0 1344300 -19.651138 -19.651138 2.243248 -0.23732034 1.9529302 5.0141341 -19.651138 0 1344400 -19.651207 -19.651207 0.47099106 0.86601868 0.57077683 -0.023822345 -19.651207 0 1344500 -19.651209 -19.651209 -0.028767317 0.18831747 -0.015991579 -0.25862784 -19.651209 0 1344600 -19.651209 -19.651209 0.020210842 0.014085519 0.025905671 0.020641335 -19.651209 0 1344700 -19.65121 -19.65121 -0.036320383 -0.046947924 -0.014703041 -0.047310182 -19.65121 0 1344800 -19.65121 -19.65121 -0.001023567 -0.0014491578 0.00025681213 -0.0018783554 -19.65121 0 1344900 -19.65121 -19.65121 -8.1088788e-05 -0.00013638225 -7.0459065e-06 -9.9838211e-05 -19.65121 0 1345000 -19.65121 -19.65121 5.0185062e-05 6.7666079e-05 3.6688611e-05 4.6200497e-05 -19.65121 0 1345100 -19.65121 -19.65121 -4.0271687e-07 6.304274e-06 -6.4308472e-06 -1.0815775e-06 -19.65121 0 1345200 -19.65121 -19.65121 -3.0523702e-07 -1.1896922e-07 -4.7177376e-07 -3.2496808e-07 -19.65121 0 1345300 -19.65121 -19.65121 1.2160718e-08 -1.548219e-08 -7.5142126e-09 5.9478555e-08 -19.65121 0 1345305 -19.65121 -19.65121 -5.2331315e-10 -5.5241584e-10 -3.6215486e-10 -6.5536876e-10 -19.65121 0 Loop time of 15.8363 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6496187085 -19.6512095947 -19.6512095947 Force two-norm initial, final = 0.229831 5.338e-11 Force max component initial, final = 0.225984 1.25934e-11 Final line search alpha, max atom move = 1 1.25934e-11 Iterations, force evaluations = 1056 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.411 | 15.411 | 15.411 | 0.0 | 97.32 Neigh | 0.096397 | 0.096397 | 0.096397 | 0.0 | 0.61 Comm | 0.090203 | 0.090203 | 0.090203 | 0.0 | 0.57 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.01 Other | | 0.237 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134498 ave 134498 max 134498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134498 Ave neighs/atom = 1159.47 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 : 1345305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345305 -19.638368 -19.638368 15.828958 -2.1778879 0.79255603 48.872205 -19.638368 0 1345400 -19.639661 -19.639661 -0.12961912 0.068491623 1.0994278 -1.5567768 -19.639661 0 1345500 -19.639678 -19.639678 0.019976611 -0.039444303 -0.050580751 0.14995489 -19.639678 0 1345600 -19.639678 -19.639678 0.0048061673 -0.014455421 0.066888026 -0.038014103 -19.639678 0 1345700 -19.639679 -19.639679 -0.0077587609 -0.010859361 -0.012914619 0.00049769702 -19.639679 0 1345800 -19.639679 -19.639679 0.00021491401 -0.032537345 0.0084273536 0.024754734 -19.639679 0 1345900 -19.639679 -19.639679 0.00041771741 -0.0039570551 0.00097356756 0.0042366398 -19.639679 0 1346000 -19.639679 -19.639679 -0.0021295513 0.0018550248 0.0047067095 -0.012950388 -19.639679 0 1346100 -19.639679 -19.639679 -0.0045216835 0.013932099 -0.0059032661 -0.021593883 -19.639679 0 1346200 -19.639679 -19.639679 2.5690244e-05 -0.00017178787 6.5164737e-05 0.00018369386 -19.639679 0 1346300 -19.639679 -19.639679 3.5945852e-06 2.6793528e-05 -2.6378435e-06 -1.3371929e-05 -19.639679 0 1346362 -19.639679 -19.639679 -2.7757684e-08 4.42452e-08 9.5332227e-08 -2.2285048e-07 -19.639679 0 Loop time of 15.8921 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.638368043 -19.6396788666 -19.6396788666 Force two-norm initial, final = 0.209026 3.03024e-08 Force max component initial, final = 0.20547 6.19028e-09 Final line search alpha, max atom move = 0.5 3.09514e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.455 | 15.455 | 15.455 | 0.0 | 97.25 Neigh | 0.10707 | 0.10707 | 0.10707 | 0.0 | 0.67 Comm | 0.090973 | 0.090973 | 0.090973 | 0.0 | 0.57 Output | 0.00036454 | 0.00036454 | 0.00036454 | 0.0 | 0.00 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.01 Other | | 0.2374 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134398 ave 134398 max 134398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134398 Ave neighs/atom = 1158.6 Neighbor list builds = 57 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346362 -19.643071 -19.643071 -4.2663803 -0.84210911 1.2432692 -13.200301 -19.643071 0 1346400 -19.643173 -19.643173 -0.48918016 -0.59039516 -1.1866152 0.30946993 -19.643173 0 1346500 -19.643183 -19.643183 0.096508263 0.04724242 -0.093552893 0.33583526 -19.643183 0 1346600 -19.643183 -19.643183 0.015597626 0.031654895 0.054757229 -0.039619246 -19.643183 0 1346700 -19.643183 -19.643183 0.0047598448 0.0094152734 -0.0040442808 0.0089085418 -19.643183 0 1346800 -19.643183 -19.643183 0.00040167493 0.00051740854 -0.00038846441 0.0010760807 -19.643183 0 1346900 -19.643183 -19.643183 -3.9172974e-05 -5.7235972e-06 -4.7084212e-05 -6.4711112e-05 -19.643183 0 1347000 -19.643183 -19.643183 2.9316841e-06 4.8703541e-06 2.4774705e-06 1.4472277e-06 -19.643183 0 Loop time of 9.55228 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6430709788 -19.6431830684 -19.6431830684 Force two-norm initial, final = 0.0567486 2.94019e-08 Force max component initial, final = 0.0555251 2.04834e-08 Final line search alpha, max atom move = 1 2.04834e-08 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3107 | 9.3107 | 9.3107 | 0.0 | 97.47 Neigh | 0.043859 | 0.043859 | 0.043859 | 0.0 | 0.46 Comm | 0.053556 | 0.053556 | 0.053556 | 0.0 | 0.56 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.01 Other | | 0.1433 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134406 ave 134406 max 134406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134406 Ave neighs/atom = 1158.67 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347000 -19.632213 -19.632213 13.620554 -2.7033134 1.1053929 42.459583 -19.632213 0 1347100 -19.633202 -19.633202 0.089168696 0.029603191 0.039990251 0.19791265 -19.633202 0 1347200 -19.633211 -19.633211 -0.047985044 -0.10916544 -0.0084063492 -0.026383342 -19.633211 0 1347300 -19.633211 -19.633211 0.026209088 0.088108791 -0.078159297 0.06867777 -19.633211 0 1347400 -19.633212 -19.633212 -0.020412874 0.026539029 -0.028576141 -0.05920151 -19.633212 0 1347500 -19.633212 -19.633212 0.0089326903 0.020057825 0.0075994855 -0.00085924012 -19.633212 0 1347600 -19.633212 -19.633212 0.001558765 0.0025413573 0.0013744345 0.00076050334 -19.633212 0 1347700 -19.633212 -19.633212 0.00010027823 0.00013739335 0.00010022082 6.3220518e-05 -19.633212 0 1347800 -19.633212 -19.633212 -2.6745882e-05 -4.0050957e-05 -7.4510478e-06 -3.2735641e-05 -19.633212 0 1347900 -19.633212 -19.633212 -7.0811832e-06 -5.6242383e-06 -8.6859507e-06 -6.9333606e-06 -19.633212 0 1347991 -19.633212 -19.633212 1.988897e-07 1.0246522e-06 -2.9469864e-07 -1.332844e-07 -19.633212 0 Loop time of 14.8674 on 1 procs for 991 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6322126241 -19.6332116418 -19.6332116418 Force two-norm initial, final = 0.181837 4.68886e-09 Force max component initial, final = 0.178572 4.31158e-09 Final line search alpha, max atom move = 1 4.31158e-09 Iterations, force evaluations = 991 1979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.461 | 14.461 | 14.461 | 0.0 | 97.26 Neigh | 0.099145 | 0.099145 | 0.099145 | 0.0 | 0.67 Comm | 0.084265 | 0.084265 | 0.084265 | 0.0 | 0.57 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.0010459 | 0.0010459 | 0.0010459 | 0.0 | 0.01 Other | | 0.2219 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134334 ave 134334 max 134334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134334 Ave neighs/atom = 1158.05 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 : 1347991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347991 -19.624107 -19.624107 11.447317 -2.6783829 1.0048733 36.015461 -19.624107 0 1348000 -19.624606 -19.624606 1.0323595 2.4977862 2.8012329 -2.2019405 -19.624606 0 1348100 -19.624824 -19.624824 0.02197562 -1.6895981 0.47931064 1.2762143 -19.624824 0 1348200 -19.624831 -19.624831 -0.096534954 0.14641897 -0.55250386 0.11648003 -19.624831 0 1348300 -19.624832 -19.624832 -0.052857636 -0.089673093 0.057193439 -0.12609325 -19.624832 0 1348400 -19.624833 -19.624833 0.011605544 0.0053731893 0.00052630746 0.028917134 -19.624833 0 1348500 -19.624833 -19.624833 0.021696096 0.06034338 0.020731977 -0.015987069 -19.624833 0 1348600 -19.624833 -19.624833 -0.012972019 -0.02387623 -0.032437671 0.017397846 -19.624833 0 1348700 -19.624833 -19.624833 0.0048568274 0.0047059594 -0.026953985 0.036818508 -19.624833 0 1348779 -19.624833 -19.624833 0.00016505026 0.00023694545 9.5785402e-05 0.00016241994 -19.624833 0 Loop time of 11.8235 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6241069968 -19.6248327797 -19.6248327797 Force two-norm initial, final = 0.154382 1.73034e-06 Force max component initial, final = 0.151538 9.97402e-07 Final line search alpha, max atom move = 1 9.97402e-07 Iterations, force evaluations = 788 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.498 | 11.498 | 11.498 | 0.0 | 97.25 Neigh | 0.079689 | 0.079689 | 0.079689 | 0.0 | 0.67 Comm | 0.067605 | 0.067605 | 0.067605 | 0.0 | 0.57 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.00 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.01 Other | | 0.177 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134314 ave 134314 max 134314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134314 Ave neighs/atom = 1157.88 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 : 1348779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348779 -19.617549 -19.617549 9.2517841 -2.4363747 0.83648088 29.355246 -19.617549 0 1348800 -19.617984 -19.617984 -0.096929114 2.5168095 0.57013411 -3.3777309 -19.617984 0 1348900 -19.618039 -19.618039 0.0037887177 -0.032092936 0.044197411 -0.00073832268 -19.618039 0 1349000 -19.618039 -19.618039 0.010330194 0.039215807 0.033670545 -0.041895771 -19.618039 0 1349100 -19.618039 -19.618039 0.017111976 0.020275552 0.021600762 0.0094596154 -19.618039 0 1349200 -19.618039 -19.618039 -0.0054988045 -0.0081990717 -0.0033129919 -0.0049843498 -19.618039 0 1349300 -19.618039 -19.618039 -4.2952116e-05 5.1820425e-05 -9.9466542e-05 -8.121023e-05 -19.618039 0 1349400 -19.618039 -19.618039 7.8405173e-06 -1.8823773e-05 9.3666723e-05 -5.1321398e-05 -19.618039 0 1349485 -19.618039 -19.618039 1.5109776e-09 -1.1815547e-09 -1.5561064e-08 2.1275552e-08 -19.618039 0 Loop time of 10.5639 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6175494656 -19.6180390848 -19.6180390848 Force two-norm initial, final = 0.12594 2.83268e-09 Force max component initial, final = 0.123563 5.6112e-10 Final line search alpha, max atom move = 0.5 2.8056e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.289 | 10.289 | 10.289 | 0.0 | 97.40 Neigh | 0.056857 | 0.056857 | 0.056857 | 0.0 | 0.54 Comm | 0.059608 | 0.059608 | 0.059608 | 0.0 | 0.56 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.01 Other | | 0.1573 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134302 ave 134302 max 134302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134302 Ave neighs/atom = 1157.78 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349485 -19.612488 -19.612488 7.1466555 -2.0011488 0.66205571 22.77906 -19.612488 0 1349500 -19.612729 -19.612729 -2.4685159 -6.070982 -4.6245821 3.2900164 -19.612729 0 1349600 -19.612783 -19.612783 -0.32753689 -0.39759251 -0.26730585 -0.31771232 -19.612783 0 1349700 -19.612786 -19.612786 0.089059316 0.23439001 0.17141657 -0.13862863 -19.612786 0 1349800 -19.612786 -19.612786 -0.061140517 0.10960909 -0.0023692397 -0.2906614 -19.612786 0 1349900 -19.612788 -19.612788 -0.0093578864 0.0405588 -0.084080572 0.015448113 -19.612788 0 1350000 -19.612788 -19.612788 0.0090675824 -0.0093779776 -0.011482297 0.048063022 -19.612788 0 1350100 -19.612788 -19.612788 0.0021538753 0.0035511064 0.0043642493 -0.0014537297 -19.612788 0 1350200 -19.612788 -19.612788 0.00096372324 0.0015244082 0.0013543505 1.2410982e-05 -19.612788 0 1350300 -19.612788 -19.612788 0.00047675198 0.00077722593 0.00060018835 5.2841653e-05 -19.612788 0 1350400 -19.612788 -19.612788 6.9550914e-05 -1.9200389e-05 7.6977999e-05 0.00015087513 -19.612788 0 1350500 -19.612788 -19.612788 7.9049846e-05 0.00020612688 -6.3535003e-05 9.4557666e-05 -19.612788 0 1350600 -19.612788 -19.612788 5.7462262e-06 2.0419485e-05 -1.3402255e-05 1.0221448e-05 -19.612788 0 1350700 -19.612788 -19.612788 8.9473526e-09 -1.5708223e-09 -8.821246e-10 2.9295005e-08 -19.612788 0 1350701 -19.612788 -19.612788 -6.8162597e-09 1.7964372e-09 -1.1832903e-10 -2.2126887e-08 -19.612788 0 Loop time of 18.2058 on 1 procs for 1216 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6124876772 -19.612788096 -19.612788096 Force two-norm initial, final = 0.0977846 1.42401e-10 Force max component initial, final = 0.095913 9.31672e-11 Final line search alpha, max atom move = 1 9.31672e-11 Iterations, force evaluations = 1216 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.773 | 17.773 | 17.773 | 0.0 | 97.62 Neigh | 0.057076 | 0.057076 | 0.057076 | 0.0 | 0.31 Comm | 0.10061 | 0.10061 | 0.10061 | 0.0 | 0.55 Output | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.00 Modify | 0.0013607 | 0.0013607 | 0.0013607 | 0.0 | 0.01 Other | | 0.2733 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134345 ave 134345 max 134345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134345 Ave neighs/atom = 1158.15 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350701 -19.608868 -19.608868 5.0577501 -1.5486755 0.46058247 16.261343 -19.608868 0 1350800 -19.609027 -19.609027 -0.066212399 -0.10943826 -0.08772429 -0.0014746476 -19.609027 0 1350900 -19.609027 -19.609027 -0.027148389 -0.084921477 -0.0056164267 0.0090927356 -19.609027 0 1351000 -19.609027 -19.609027 -0.016819402 -0.04792076 -0.0010922146 -0.0014452315 -19.609027 0 1351100 -19.609027 -19.609027 -0.00077450139 -0.0052233687 0.00017707531 0.0027227893 -19.609027 0 1351200 -19.609027 -19.609027 0.0016196894 0.0014360193 0.00049532243 0.0029277265 -19.609027 0 1351285 -19.609027 -19.609027 -0.00011880876 -0.00023864472 0.00024258002 -0.00036036159 -19.609027 0 Loop time of 8.79275 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6088683509 -19.6090272532 -19.6090272532 Force two-norm initial, final = 0.0698801 2.47068e-06 Force max component initial, final = 0.0684873 1.51772e-06 Final line search alpha, max atom move = 1 1.51772e-06 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.576 | 8.576 | 8.576 | 0.0 | 97.53 Neigh | 0.035141 | 0.035141 | 0.035141 | 0.0 | 0.40 Comm | 0.049021 | 0.049021 | 0.049021 | 0.0 | 0.56 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.01 Other | | 0.1318 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134297 ave 134297 max 134297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134297 Ave neighs/atom = 1157.73 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 : 1351285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351285 -19.606646 -19.606646 3.1079631 -0.93897861 0.2893853 9.9734826 -19.606646 0 1351300 -19.606701 -19.606701 -0.30802283 -0.99324649 -0.13160395 0.20078197 -19.606701 0 1351400 -19.606711 -19.606711 0.020026398 0.0071775268 -0.019952998 0.072854666 -19.606711 0 1351500 -19.606711 -19.606711 0.0044393071 -0.091512237 0.0078748992 0.096955259 -19.606711 0 1351600 -19.606711 -19.606711 0.014668316 0.011406264 0.011555276 0.02104341 -19.606711 0 1351700 -19.606711 -19.606711 0.011308011 0.010863511 0.010556842 0.012503681 -19.606711 0 1351800 -19.606711 -19.606711 -0.0045540663 0.0027528786 0.0016976558 -0.018112733 -19.606711 0 1351900 -19.606711 -19.606711 -0.005041324 -0.017028732 -0.012757944 0.014662704 -19.606711 0 1352000 -19.606711 -19.606711 0.0021284719 0.0024724563 0.00077105866 0.0031419008 -19.606711 0 1352100 -19.606711 -19.606711 0.0015101972 0.0018329406 -0.0014144178 0.0041120689 -19.606711 0 1352200 -19.606711 -19.606711 0.00012452257 0.0001266064 -0.00031682939 0.00056379071 -19.606711 0 1352300 -19.606711 -19.606711 3.3251887e-06 -3.4183357e-06 -3.155253e-06 1.6549155e-05 -19.606711 0 1352342 -19.606711 -19.606711 -3.6126202e-09 3.2799773e-07 -2.1874524e-08 -3.1696106e-07 -19.606711 0 Loop time of 15.7645 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.606646488 -19.6067113136 -19.6067113136 Force two-norm initial, final = 0.0429025 6.87986e-08 Force max component initial, final = 0.0420128 1.48309e-08 Final line search alpha, max atom move = 0.5 7.41544e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.418 | 15.418 | 15.418 | 0.0 | 97.80 Neigh | 0.020327 | 0.020327 | 0.020327 | 0.0 | 0.13 Comm | 0.086676 | 0.086676 | 0.086676 | 0.0 | 0.55 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.01 Other | | 0.238 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134309 ave 134309 max 134309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134309 Ave neighs/atom = 1157.84 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 : 1352342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352342 -19.605793 -19.605793 1.1994431 -0.37400579 0.098652577 3.8736825 -19.605793 0 1352400 -19.605808 -19.605808 -0.01644061 -0.048711374 -0.030640884 0.030030429 -19.605808 0 1352500 -19.605808 -19.605808 -0.053368731 -0.027327462 -0.015498434 -0.1172803 -19.605808 0 1352600 -19.605808 -19.605808 -0.039950708 -0.030536564 -0.09287279 0.0035572304 -19.605808 0 1352700 -19.605808 -19.605808 0.00086486622 -0.0029440116 0.0097038732 -0.0041652629 -19.605808 0 1352800 -19.605808 -19.605808 0.0018943486 0.0036693259 0.0046918416 -0.0026781217 -19.605808 0 1352900 -19.605808 -19.605808 0.001419824 0.0019543165 0.00047495556 0.0018302001 -19.605808 0 1353000 -19.605808 -19.605808 0.00083344897 -0.00085536109 0.0025392612 0.00081644683 -19.605808 0 1353100 -19.605808 -19.605808 -1.1494829e-05 8.7809388e-06 -9.3631636e-05 5.0366209e-05 -19.605808 0 1353200 -19.605808 -19.605808 -6.9948832e-05 -0.00022184868 -0.00014639172 0.0001583939 -19.605808 0 1353300 -19.605808 -19.605808 -2.7035477e-06 -8.19206e-06 5.5658443e-06 -5.4844274e-06 -19.605808 0 1353400 -19.605808 -19.605808 2.2542584e-08 -2.5967348e-07 3.699063e-07 -4.2605068e-08 -19.605808 0 1353500 -19.605808 -19.605808 2.5102783e-09 2.2014521e-10 1.2132804e-08 -4.8221138e-09 -19.605808 0 1353600 -19.605808 -19.605808 4.0410651e-10 1.8465715e-10 6.3461473e-10 3.9304765e-10 -19.605808 0 1353689 -19.605808 -19.605808 -1.3779819e-10 -2.420197e-10 1.4894003e-11 -1.8626887e-10 -19.605808 0 Loop time of 20.0335 on 1 procs for 1347 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.605792873 -19.605808402 -19.605808402 Force two-norm initial, final = 0.0168152 1.35281e-12 Force max component initial, final = 0.0163196 1.01966e-12 Final line search alpha, max atom move = 1 1.01966e-12 Iterations, force evaluations = 1347 2691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.609 | 19.609 | 19.609 | 0.0 | 97.88 Neigh | 0.011502 | 0.011502 | 0.011502 | 0.0 | 0.06 Comm | 0.10857 | 0.10857 | 0.10857 | 0.0 | 0.54 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.0015352 | 0.0015352 | 0.0015352 | 0.0 | 0.01 Other | | 0.3027 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134297 ave 134297 max 134297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134297 Ave neighs/atom = 1157.73 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 : 1353689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353689 -19.606297 -19.606297 -0.61695631 0.24703239 -0.066870199 -2.0310311 -19.606297 0 1353700 -19.606303 -19.606303 -0.12028405 -0.018199145 -0.26530786 -0.077345142 -19.606303 0 1353800 -19.606306 -19.606306 -0.018816634 -0.075185499 0.040610541 -0.021874942 -19.606306 0 1353900 -19.606306 -19.606306 -0.020514883 -0.077148696 0.052485863 -0.036881817 -19.606306 0 1354000 -19.606306 -19.606306 0.030709565 -0.0049639563 0.035277942 0.061814709 -19.606306 0 1354100 -19.606306 -19.606306 -0.0025813381 -0.014700464 0.0090237859 -0.0020673358 -19.606306 0 1354200 -19.606306 -19.606306 0.02427458 0.027381139 0.022684228 0.022758374 -19.606306 0 1354300 -19.606306 -19.606306 -3.8437546e-05 3.4111141e-05 -0.00023731509 8.7891312e-05 -19.606306 0 1354400 -19.606306 -19.606306 -5.7987075e-06 -3.6450844e-06 -7.6620648e-06 -6.0889732e-06 -19.606306 0 1354418 -19.606306 -19.606306 4.5467777e-06 9.3408057e-07 7.8749738e-06 4.8312788e-06 -19.606306 0 Loop time of 10.8448 on 1 procs for 729 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 = -19.6062969302 -19.6063061236 -19.6063061236 Force two-norm initial, final = 0.00906716 6.58596e-08 Force max component initial, final = 0.008557 3.31776e-08 Final line search alpha, max atom move = 0.5 1.65888e-08 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.614 | 10.614 | 10.614 | 0.0 | 97.87 Neigh | 0.0076821 | 0.0076821 | 0.0076821 | 0.0 | 0.07 Comm | 0.058553 | 0.058553 | 0.058553 | 0.0 | 0.54 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.01 Other | | 0.1635 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134285 ave 134285 max 134285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134285 Ave neighs/atom = 1157.63 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 : 1354418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354418 -19.608166 -19.608166 -2.4656068 0.75581073 -0.27198887 -7.8806422 -19.608166 0 1354500 -19.60821 -19.60821 0.038733514 -0.016429623 -0.084584268 0.21721443 -19.60821 0 1354600 -19.608211 -19.608211 0.045713168 -0.11763432 0.1996012 0.055172624 -19.608211 0 1354700 -19.608211 -19.608211 -0.00088151809 -0.0063827937 0.011833448 -0.0080952081 -19.608211 0 1354800 -19.608211 -19.608211 -0.00055033394 -0.00079822383 -0.00049296325 -0.00035981473 -19.608211 0 1354900 -19.608211 -19.608211 -0.00099613012 0.00019782314 -0.0018326829 -0.0013535306 -19.608211 0 1355000 -19.608211 -19.608211 -8.9319698e-05 -8.9882475e-06 -7.271291e-05 -0.00018625794 -19.608211 0 1355100 -19.608211 -19.608211 -1.6386161e-05 2.0665834e-05 3.9305317e-07 -7.0217369e-05 -19.608211 0 1355200 -19.608211 -19.608211 -3.3179593e-05 -8.6150134e-05 -1.9163148e-05 5.7745021e-06 -19.608211 0 1355300 -19.608211 -19.608211 -3.5886612e-07 7.5079451e-07 -1.8934442e-06 6.6051349e-08 -19.608211 0 1355400 -19.608211 -19.608211 -4.5042427e-10 -1.8503552e-09 2.4405338e-10 2.5502898e-10 -19.608211 0 1355469 -19.608211 -19.608211 1.8029046e-11 2.6833831e-11 3.939477e-11 -1.2141462e-11 -19.608211 0 Loop time of 15.6507 on 1 procs for 1051 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6081661324 -19.6082108486 -19.6082108486 Force two-norm initial, final = 0.0339275 5.15139e-13 Force max component initial, final = 0.0332014 1.65957e-13 Final line search alpha, max atom move = 1 1.65957e-13 Iterations, force evaluations = 1051 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.313 | 15.313 | 15.313 | 0.0 | 97.84 Neigh | 0.015327 | 0.015327 | 0.015327 | 0.0 | 0.10 Comm | 0.084987 | 0.084987 | 0.084987 | 0.0 | 0.54 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.01 Other | | 0.2357 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134288 ave 134288 max 134288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134288 Ave neighs/atom = 1157.66 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 : 1355469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355469 -19.611428 -19.611428 -4.2012601 1.2810024 -0.40957996 -13.475203 -19.611428 0 1355500 -19.61153 -19.61153 -0.80432008 -1.1811301 -0.26385773 -0.96797238 -19.61153 0 1355600 -19.611548 -19.611548 0.046088366 -0.11119607 0.054922967 0.1945382 -19.611548 0 1355700 -19.611548 -19.611548 -0.12530725 -0.16749194 -0.075290021 -0.1331398 -19.611548 0 1355800 -19.611548 -19.611548 -0.11220724 -0.20758477 -0.041482949 -0.087554006 -19.611548 0 1355900 -19.611549 -19.611549 0.0055066513 0.002861432 0.0062761635 0.0073823583 -19.611549 0 1356000 -19.611549 -19.611549 -0.013556011 -0.019424989 -0.0087134753 -0.012529568 -19.611549 0 1356100 -19.611549 -19.611549 0.0022833339 0.00097427227 0.0031504479 0.0027252815 -19.611549 0 1356200 -19.611549 -19.611549 -5.3426629e-05 -0.00033749551 -0.00013543759 0.00031265321 -19.611549 0 1356300 -19.611549 -19.611549 5.4420823e-05 0.00011130349 8.4247221e-05 -3.2288243e-05 -19.611549 0 1356400 -19.611549 -19.611549 -2.2815565e-07 -2.7025684e-07 -2.9142419e-07 -1.2278592e-07 -19.611549 0 1356500 -19.611549 -19.611549 5.4439448e-08 2.629719e-08 6.352872e-08 7.3492433e-08 -19.611549 0 1356535 -19.611549 -19.611549 1.1237265e-09 3.056088e-09 -1.6739613e-09 1.9890529e-09 -19.611549 0 Loop time of 15.8987 on 1 procs for 1066 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6114279128 -19.6115487719 -19.6115487719 Force two-norm initial, final = 0.0579174 1.72634e-11 Force max component initial, final = 0.0567659 1.28718e-11 Final line search alpha, max atom move = 1 1.28718e-11 Iterations, force evaluations = 1066 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.524 | 15.524 | 15.524 | 0.0 | 97.64 Neigh | 0.045688 | 0.045688 | 0.045688 | 0.0 | 0.29 Comm | 0.088426 | 0.088426 | 0.088426 | 0.0 | 0.56 Output | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.00 Modify | 0.0011244 | 0.0011244 | 0.0011244 | 0.0 | 0.01 Other | | 0.2395 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134280 ave 134280 max 134280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134280 Ave neighs/atom = 1157.59 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 : 1356535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356535 -19.616123 -19.616123 -5.9517528 1.6962042 -0.55684181 -18.994621 -19.616123 0 1356600 -19.616351 -19.616351 1.6280052 0.93682268 0.56895092 3.378242 -19.616351 0 1356700 -19.616361 -19.616361 -0.01888883 -0.013877486 -0.040701682 -0.0020873212 -19.616361 0 1356800 -19.616361 -19.616361 -0.10456103 -0.20316897 -0.12876363 0.018249522 -19.616361 0 1356900 -19.616361 -19.616361 0.0092553321 0.028468006 -0.0092480635 0.0085460541 -19.616361 0 1357000 -19.616361 -19.616361 0.0076765957 0.0036699585 0.031255019 -0.011895191 -19.616361 0 1357100 -19.616361 -19.616361 -0.010983495 -0.014102928 -0.0090312569 -0.0098163001 -19.616361 0 1357200 -19.616361 -19.616361 0.0048021387 0.0096926985 -0.00055940288 0.0052731206 -19.616361 0 1357300 -19.616361 -19.616361 8.2446714e-06 -0.00035345777 -0.00029370752 0.0006718993 -19.616361 0 1357400 -19.616361 -19.616361 -0.00030705506 -6.1895615e-05 4.5530084e-05 -0.00090479966 -19.616361 0 1357500 -19.616361 -19.616361 1.0940012e-06 8.4680238e-07 8.6496811e-07 1.5702331e-06 -19.616361 0 1357592 -19.616361 -19.616361 7.4215171e-10 7.0686443e-09 -3.2259691e-09 -1.61622e-09 -19.616361 0 Loop time of 15.7908 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6161231421 -19.616361336 -19.616361336 Force two-norm initial, final = 0.0815593 3.74275e-10 Force max component initial, final = 0.0800038 1.04163e-10 Final line search alpha, max atom move = 0.5 5.20814e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.403 | 15.403 | 15.403 | 0.0 | 97.54 Neigh | 0.060931 | 0.060931 | 0.060931 | 0.0 | 0.39 Comm | 0.087867 | 0.087867 | 0.087867 | 0.0 | 0.56 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.01 Other | | 0.2379 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134349 ave 134349 max 134349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134349 Ave neighs/atom = 1158.18 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 : 1357592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357592 -19.622305 -19.622305 -7.6795116 2.0240384 -0.70406581 -24.358507 -19.622305 0 1357600 -19.622569 -19.622569 1.831051 -1.0867716 0.84218917 5.7377355 -19.622569 0 1357700 -19.622697 -19.622697 0.8271843 0.54121238 1.2868351 0.65350539 -19.622697 0 1357800 -19.622701 -19.622701 -0.040024854 -0.068993498 -0.015915499 -0.035165567 -19.622701 0 1357900 -19.622701 -19.622701 -0.0086891863 -0.1390297 0.027072878 0.085889264 -19.622701 0 1358000 -19.622701 -19.622701 0.033459166 0.030771238 0.027778101 0.04182816 -19.622701 0 1358100 -19.622701 -19.622701 -0.017867313 -0.036859631 -0.030211358 0.013469051 -19.622701 0 1358200 -19.622701 -19.622701 -0.0037932407 0.00018098996 0.00094245115 -0.012503163 -19.622701 0 1358300 -19.622701 -19.622701 -7.520049e-06 -0.00028670374 2.3537455e-05 0.00024060613 -19.622701 0 1358400 -19.622701 -19.622701 0.00030983817 -0.00039476674 0.0002927726 0.0010315087 -19.622701 0 1358465 -19.622701 -19.622701 -0.00033523141 -0.00064970331 -0.00012524632 -0.00023074461 -19.622701 0 Loop time of 13.1168 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6223051177 -19.6227010012 -19.6227010012 Force two-norm initial, final = 0.104514 2.96128e-06 Force max component initial, final = 0.102572 2.73493e-06 Final line search alpha, max atom move = 1 2.73493e-06 Iterations, force evaluations = 873 1743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.736 | 12.736 | 12.736 | 0.0 | 97.10 Neigh | 0.10705 | 0.10705 | 0.10705 | 0.0 | 0.82 Comm | 0.075727 | 0.075727 | 0.075727 | 0.0 | 0.58 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.01 Other | | 0.1964 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134402 ave 134402 max 134402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134402 Ave neighs/atom = 1158.64 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 : 1358465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358465 -19.630024 -19.630024 -9.3906302 2.2200339 -0.83791294 -29.554012 -19.630024 0 1358500 -19.630568 -19.630568 -0.81179225 -0.10595417 -0.60138833 -1.7280342 -19.630568 0 1358600 -19.630608 -19.630608 -0.14191914 0.043236429 0.14317717 -0.61217103 -19.630608 0 1358700 -19.630615 -19.630615 -0.12450934 0.10438764 -0.16848185 -0.3094338 -19.630615 0 1358800 -19.630616 -19.630616 0.10106812 0.12336652 -0.035943985 0.21578184 -19.630616 0 1358900 -19.630616 -19.630616 -0.013644633 0.0065565707 -0.03513335 -0.012357119 -19.630616 0 1359000 -19.630616 -19.630616 0.0017467922 0.0042173578 -0.0026001192 0.0036231378 -19.630616 0 1359100 -19.630616 -19.630616 -2.5340261e-05 -0.00016446106 -0.00015374074 0.00024218101 -19.630616 0 1359179 -19.630616 -19.630616 -1.815307e-05 -4.0990548e-05 -9.0414755e-07 -1.2564515e-05 -19.630616 0 Loop time of 10.7204 on 1 procs for 714 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 = -19.6300241959 -19.6306157697 -19.6306157697 Force two-norm initial, final = 0.126704 1.05566e-06 Force max component initial, final = 0.124412 2.31094e-07 Final line search alpha, max atom move = 0.5 1.15547e-07 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.406 | 10.406 | 10.406 | 0.0 | 97.06 Neigh | 0.091408 | 0.091408 | 0.091408 | 0.0 | 0.85 Comm | 0.062043 | 0.062043 | 0.062043 | 0.0 | 0.58 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.01 Other | | 0.1602 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134407 ave 134407 max 134407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134407 Ave neighs/atom = 1158.68 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 : 1359179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359179 -19.639309 -19.639309 -11.069441 2.1957119 -0.93998566 -34.464049 -19.639309 0 1359200 -19.640028 -19.640028 0.65791319 1.473226 2.2223024 -1.7217888 -19.640028 0 1359300 -19.640124 -19.640124 -0.67840614 -0.86953577 -1.2579705 0.092287859 -19.640124 0 1359400 -19.640125 -19.640125 -0.042474677 0.023851875 -0.054365694 -0.096910211 -19.640125 0 1359500 -19.640126 -19.640126 0.13826459 0.33609621 0.091090575 -0.012393018 -19.640126 0 1359600 -19.640127 -19.640127 0.0017794358 -0.13094678 0.010969385 0.1253157 -19.640127 0 1359700 -19.640128 -19.640128 0.0054904006 0.0082482583 -0.013083385 0.021306329 -19.640128 0 1359800 -19.640128 -19.640128 -0.0066803559 0.018549506 -0.010344976 -0.028245598 -19.640128 0 1359900 -19.640128 -19.640128 -0.031858375 -0.050509891 -0.04269554 -0.0023696926 -19.640128 0 1360000 -19.640128 -19.640128 4.830906e-05 7.6969712e-05 0.00026125347 -0.000193296 -19.640128 0 1360100 -19.640128 -19.640128 0.00023625498 0.00073774578 -0.0012052039 0.0011762231 -19.640128 0 1360200 -19.640128 -19.640128 5.1511853e-06 -1.5682894e-05 1.6180507e-05 1.4955943e-05 -19.640128 0 1360241 -19.640128 -19.640128 1.6207727e-08 1.0303218e-06 -5.7874228e-07 -4.0295632e-07 -19.640128 0 Loop time of 15.9289 on 1 procs for 1062 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 = -19.6393093226 -19.6401276671 -19.6401276671 Force two-norm initial, final = 0.14761 1.13647e-08 Force max component initial, final = 0.145028 4.33355e-09 Final line search alpha, max atom move = 0.5 2.16677e-09 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.52 | 15.52 | 15.52 | 0.0 | 97.43 Neigh | 0.080087 | 0.080087 | 0.080087 | 0.0 | 0.50 Comm | 0.089316 | 0.089316 | 0.089316 | 0.0 | 0.56 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.01 Other | | 0.2384 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134420 ave 134420 max 134420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134420 Ave neighs/atom = 1158.79 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 : 1360241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360241 -19.650129 -19.650129 -12.586714 1.9662999 -0.96032555 -38.766118 -19.650129 0 1360300 -19.651142 -19.651142 -0.20872869 0.28151314 -1.125016 0.21731678 -19.651142 0 1360400 -19.651186 -19.651186 -0.011807309 -0.014551477 -0.021291558 0.00042110685 -19.651186 0 1360500 -19.651186 -19.651186 0.016313829 0.019851348 0.017978309 0.011111831 -19.651186 0 1360600 -19.651186 -19.651186 -0.10330479 -0.11982632 -0.11221893 -0.077869109 -19.651186 0 1360700 -19.651186 -19.651186 -0.0014190267 0.0082697289 -0.011820446 -0.00070636277 -19.651186 0 1360800 -19.651186 -19.651186 -0.0016847766 0.0001675852 -0.0035856092 -0.0016363058 -19.651186 0 1360900 -19.651186 -19.651186 -0.0019225519 -0.0038169505 0.00055344689 -0.0025041521 -19.651186 0 1361000 -19.651186 -19.651186 -2.7756225e-07 -4.8389569e-05 -2.0506779e-05 6.8063662e-05 -19.651186 0 1361016 -19.651186 -19.651186 -3.3031418e-07 1.7369705e-05 -1.5282445e-05 -3.0782022e-06 -19.651186 0 Loop time of 11.6457 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6501288671 -19.6511863874 -19.6511863874 Force two-norm initial, final = 0.165887 1.99984e-07 Force max component initial, final = 0.16306 7.30206e-08 Final line search alpha, max atom move = 1 7.30206e-08 Iterations, force evaluations = 775 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.291 | 11.291 | 11.291 | 0.0 | 96.95 Neigh | 0.11192 | 0.11192 | 0.11192 | 0.0 | 0.96 Comm | 0.06824 | 0.06824 | 0.06824 | 0.0 | 0.59 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.00 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.01 Other | | 0.1735 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134464 ave 134464 max 134464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134464 Ave neighs/atom = 1159.17 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 : 1361016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361016 -19.662325 -19.662325 -13.846749 1.4576757 -0.86011329 -42.137809 -19.662325 0 1361100 -19.663575 -19.663575 0.0096360124 -3.8717979 4.4438212 -0.54311528 -19.663575 0 1361200 -19.663598 -19.663598 -0.21709942 -0.14950118 -0.39235729 -0.10943978 -19.663598 0 1361300 -19.663599 -19.663599 -0.0065586787 0.093120359 -0.065597124 -0.047199272 -19.663599 0 1361400 -19.6636 -19.6636 -0.024966159 -0.053294291 -0.02143434 -0.00016984678 -19.6636 0 1361500 -19.6636 -19.6636 -0.0067942113 0.013072464 0.0023599528 -0.03581505 -19.6636 0 1361600 -19.6636 -19.6636 0.020592278 0.039928971 -0.01345836 0.035306224 -19.6636 0 1361700 -19.6636 -19.6636 -0.021143858 -0.014434231 -0.043648496 -0.0053488463 -19.6636 0 1361800 -19.6636 -19.6636 -0.00027410087 0.0011442811 -0.00097136543 -0.00099521823 -19.6636 0 1361900 -19.6636 -19.6636 0.0013642589 -0.0014904822 0.0011363602 0.0044468987 -19.6636 0 1362000 -19.6636 -19.6636 -1.4075115e-05 9.744176e-05 0.0001269326 -0.0002665997 -19.6636 0 1362100 -19.6636 -19.6636 -0.0001275455 -8.4190528e-05 -0.00016735909 -0.00013108688 -19.6636 0 1362200 -19.6636 -19.6636 -2.1418727e-06 -5.500734e-06 1.526187e-06 -2.4510712e-06 -19.6636 0 1362300 -19.6636 -19.6636 -8.9260403e-07 -3.1878374e-06 1.5754065e-06 -1.0653812e-06 -19.6636 0 1362400 -19.6636 -19.6636 8.1320989e-09 -1.9921973e-09 2.2374738e-08 4.0137561e-09 -19.6636 0 1362427 -19.6636 -19.6636 5.3873861e-09 -3.5550995e-08 5.7000434e-08 -5.2872799e-09 -19.6636 0 Loop time of 21.1491 on 1 procs for 1411 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6623249076 -19.663599828 -19.663599828 Force two-norm initial, final = 0.180155 2.99646e-10 Force max component initial, final = 0.177157 2.39532e-10 Final line search alpha, max atom move = 1 2.39532e-10 Iterations, force evaluations = 1411 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.615 | 20.615 | 20.615 | 0.0 | 97.47 Neigh | 0.097855 | 0.097855 | 0.097855 | 0.0 | 0.46 Comm | 0.11845 | 0.11845 | 0.11845 | 0.0 | 0.56 Output | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.00 Modify | 0.0015156 | 0.0015156 | 0.0015156 | 0.0 | 0.01 Other | | 0.3162 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134603 ave 134603 max 134603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134603 Ave neighs/atom = 1160.37 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362427 -19.675511 -19.675511 -14.610843 0.63690196 -0.58322871 -43.886202 -19.675511 0 1362500 -19.676883 -19.676883 -0.73239838 -0.5856497 -0.50159244 -1.109953 -19.676883 0 1362600 -19.676921 -19.676921 0.023504332 0.040897617 -0.0045012314 0.034116612 -19.676921 0 1362700 -19.676921 -19.676921 -0.03838922 -0.072088064 -0.03583768 -0.0072419153 -19.676921 0 1362800 -19.676921 -19.676921 -0.040814795 -0.056701722 -0.084472652 0.018729989 -19.676921 0 1362900 -19.676921 -19.676921 -0.0012070063 -0.0038628577 0.0067764448 -0.006534606 -19.676921 0 1363000 -19.676921 -19.676921 3.5433119e-05 4.4829976e-05 1.3613891e-06 6.0107991e-05 -19.676921 0 1363100 -19.676921 -19.676921 3.9374915e-10 3.4104023e-09 3.1914212e-09 -5.420576e-09 -19.676921 0 1363103 -19.676921 -19.676921 -1.5950318e-08 -4.3152226e-08 7.8679284e-08 -8.337801e-08 -19.676921 0 Loop time of 10.2411 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.675510738 -19.6769213038 -19.6769213038 Force two-norm initial, final = 0.187501 5.17963e-10 Force max component initial, final = 0.184412 3.50377e-10 Final line search alpha, max atom move = 1 3.50377e-10 Iterations, force evaluations = 676 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9086 | 9.9086 | 9.9086 | 0.0 | 96.75 Neigh | 0.11918 | 0.11918 | 0.11918 | 0.0 | 1.16 Comm | 0.060855 | 0.060855 | 0.060855 | 0.0 | 0.59 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.01 Other | | 0.1516 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134700 ave 134700 max 134700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134700 Ave neighs/atom = 1161.21 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 : 1363103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363103 -19.688933 -19.688933 -14.582713 -0.61556275 -0.028925501 -43.10365 -19.688933 0 1363200 -19.690313 -19.690313 -0.53413345 -1.1906545 0.24912339 -0.66086921 -19.690313 0 1363300 -19.690315 -19.690315 0.017937257 0.10066049 0.012999981 -0.059848696 -19.690315 0 1363400 -19.690315 -19.690315 -0.0023045125 0.0027092107 -0.00098957575 -0.0086331723 -19.690315 0 1363500 -19.690315 -19.690315 -0.0045243332 0.0012249613 -0.0044998793 -0.010298082 -19.690315 0 1363600 -19.690315 -19.690315 0.00093331592 -0.0011237498 0.0012474864 0.0026762112 -19.690315 0 1363700 -19.690315 -19.690315 0.00040876621 0.0035081512 0.00019296976 -0.0024748224 -19.690315 0 1363800 -19.690315 -19.690315 -0.00023475618 -0.00039859166 -0.00037322243 6.7545557e-05 -19.690315 0 1363900 -19.690315 -19.690315 -2.8713748e-05 4.8149432e-06 2.7931494e-05 -0.00011888768 -19.690315 0 1363978 -19.690315 -19.690315 -3.6421038e-05 -5.735306e-05 -0.00018641684 0.00013450679 -19.690315 0 Loop time of 13.134 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6889328359 -19.6903153483 -19.6903153483 Force two-norm initial, final = 0.184129 1.04067e-06 Force max component initial, final = 0.181027 7.82546e-07 Final line search alpha, max atom move = 1 7.82546e-07 Iterations, force evaluations = 875 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.774 | 12.774 | 12.774 | 0.0 | 97.26 Neigh | 0.08804 | 0.08804 | 0.08804 | 0.0 | 0.67 Comm | 0.074548 | 0.074548 | 0.074548 | 0.0 | 0.57 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.00 Modify | 0.0009625 | 0.0009625 | 0.0009625 | 0.0 | 0.01 Other | | 0.1957 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134717 ave 134717 max 134717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134717 Ave neighs/atom = 1161.35 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 : 1363978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363978 -19.701347 -19.701347 -13.26032 -2.1696549 0.94169944 -38.553003 -19.701347 0 1364000 -19.702317 -19.702317 -1.6015218 -7.328216 -1.4931005 4.016751 -19.702317 0 1364100 -19.702468 -19.702468 0.60510715 0.74757467 0.30504303 0.76270374 -19.702468 0 1364200 -19.70247 -19.70247 -0.01717329 -0.084243146 0.06958126 -0.036857983 -19.70247 0 1364300 -19.70247 -19.70247 0.0031717388 -0.020886323 0.018789269 0.011612271 -19.70247 0 1364400 -19.70247 -19.70247 -0.037085861 -0.055731966 -0.016684366 -0.03884125 -19.70247 0 1364500 -19.70247 -19.70247 -0.00053035901 -0.00040616633 -0.00079889137 -0.00038601932 -19.70247 0 1364600 -19.70247 -19.70247 -0.0001303784 -0.00018749926 -0.00016571051 -3.7925441e-05 -19.70247 0 1364700 -19.70247 -19.70247 -6.093088e-05 -4.5869154e-05 -2.2565278e-05 -0.00011435821 -19.70247 0 1364800 -19.70247 -19.70247 -7.3362468e-06 -1.020419e-05 -1.3001925e-05 1.1973747e-06 -19.70247 0 1364900 -19.70247 -19.70247 -1.0875978e-05 -1.7416116e-05 -2.4979069e-05 9.7672515e-06 -19.70247 0 1364937 -19.70247 -19.70247 1.1654411e-05 1.8928622e-05 3.0635493e-05 -1.4600881e-05 -19.70247 0 Loop time of 14.478 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7013470114 -19.7024702503 -19.7024702503 Force two-norm initial, final = 0.16499 1.65025e-07 Force max component initial, final = 0.161832 1.28541e-07 Final line search alpha, max atom move = 1 1.28541e-07 Iterations, force evaluations = 959 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.037 | 14.037 | 14.037 | 0.0 | 96.95 Neigh | 0.14004 | 0.14004 | 0.14004 | 0.0 | 0.97 Comm | 0.084733 | 0.084733 | 0.084733 | 0.0 | 0.59 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.01 Other | | 0.2148 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134765 ave 134765 max 134765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134765 Ave neighs/atom = 1161.77 Neighbor list builds = 73 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 : 1364937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364937 -19.711062 -19.711062 -10.243371 -3.881261 2.420879 -29.26973 -19.711062 0 1365000 -19.711709 -19.711709 -0.051128621 0.32139272 -0.10488302 -0.36989557 -19.711709 0 1365100 -19.711733 -19.711733 0.41906203 0.47381051 0.32444603 0.45892955 -19.711733 0 1365200 -19.711734 -19.711734 0.11143625 0.027224194 0.12002084 0.18706372 -19.711734 0 1365300 -19.711734 -19.711734 0.0084290614 0.0014130144 0.021667431 0.002206739 -19.711734 0 1365400 -19.711734 -19.711734 -0.067871365 -0.068034535 -0.038893276 -0.096686284 -19.711734 0 1365500 -19.711734 -19.711734 0.014042407 0.013171777 0.036231933 -0.0072764899 -19.711734 0 1365600 -19.711734 -19.711734 0.00013125463 -0.0017858097 0.00024846333 0.0019311102 -19.711734 0 1365700 -19.711734 -19.711734 0.00013888653 0.00017668675 -0.00020463032 0.00044460315 -19.711734 0 1365800 -19.711734 -19.711734 -4.9292872e-05 -0.00034581203 0.0001388397 5.9093709e-05 -19.711734 0 1365884 -19.711734 -19.711734 3.7819677e-06 6.6325107e-06 1.8777424e-06 2.8356499e-06 -19.711734 0 Loop time of 14.2415 on 1 procs for 947 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7110618494 -19.7117341447 -19.7117341447 Force two-norm initial, final = 0.12659 3.14664e-08 Force max component initial, final = 0.122809 2.78184e-08 Final line search alpha, max atom move = 1 2.78184e-08 Iterations, force evaluations = 947 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.838 | 13.838 | 13.838 | 0.0 | 97.17 Neigh | 0.10929 | 0.10929 | 0.10929 | 0.0 | 0.77 Comm | 0.081912 | 0.081912 | 0.081912 | 0.0 | 0.58 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.01 Other | | 0.2111 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134881 ave 134881 max 134881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134881 Ave neighs/atom = 1162.77 Neighbor list builds = 57 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 : 1365884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365884 -19.716399 -19.716399 -5.619622 -5.5384315 4.2191031 -15.539538 -19.716399 0 1365900 -19.7166 -19.7166 -6.5586002 -9.1738185 -6.5925433 -3.9094389 -19.7166 0 1366000 -19.716633 -19.716633 0.12721546 1.3082884 -0.70431645 -0.22232559 -19.716633 0 1366100 -19.716636 -19.716636 0.0074447146 -0.0066097243 -0.029389647 0.058333515 -19.716636 0 1366200 -19.716636 -19.716636 0.002921007 -0.011971808 0.024475543 -0.003740714 -19.716636 0 1366300 -19.716636 -19.716636 -0.012763489 -0.022164339 -0.017647747 0.0015216194 -19.716636 0 1366400 -19.716636 -19.716636 -0.0082284928 -0.010817551 -0.016301342 0.0024334149 -19.716636 0 1366500 -19.716636 -19.716636 0.00013562664 0.0048046232 -0.0024156927 -0.0019820506 -19.716636 0 1366600 -19.716636 -19.716636 -0.00025209457 -8.3660607e-05 -0.00037468464 -0.00029793848 -19.716636 0 1366700 -19.716636 -19.716636 -9.5672687e-05 0.0001352456 -0.00029340975 -0.00012885391 -19.716636 0 1366800 -19.716636 -19.716636 -7.2318829e-05 -0.00010517241 -2.2234345e-05 -8.9549728e-05 -19.716636 0 1366900 -19.716636 -19.716636 -8.5484847e-06 2.7617743e-06 -3.3452173e-05 5.0449448e-06 -19.716636 0 1366941 -19.716636 -19.716636 -3.7386828e-10 1.9488064e-08 -5.4629701e-09 -1.5146699e-08 -19.716636 0 Loop time of 15.8659 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7163990615 -19.7166360821 -19.7166360821 Force two-norm initial, final = 0.0728634 4.29322e-09 Force max component initial, final = 0.0651792 8.2068e-10 Final line search alpha, max atom move = 0.5 4.1034e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.492 | 15.492 | 15.492 | 0.0 | 97.64 Neigh | 0.048314 | 0.048314 | 0.048314 | 0.0 | 0.30 Comm | 0.08693 | 0.08693 | 0.08693 | 0.0 | 0.55 Output | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.00 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.01 Other | | 0.2369 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134925 ave 134925 max 134925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134925 Ave neighs/atom = 1163.15 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 : 1366941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366941 -19.716536 -19.716536 -0.019801712 -6.7275258 6.0243381 0.6437825 -19.716536 0 1367000 -19.716598 -19.716598 -0.13625972 -0.030902125 -0.24650722 -0.13136981 -19.716598 0 1367100 -19.7166 -19.7166 -0.10975044 -0.11832567 -0.16993213 -0.040993531 -19.7166 0 1367200 -19.716601 -19.716601 0.0076754217 0.011151024 -0.010217465 0.022092706 -19.716601 0 1367300 -19.716601 -19.716601 0.043062287 0.042391933 0.043280416 0.043514512 -19.716601 0 1367400 -19.716601 -19.716601 0.0077875791 0.014354367 0.014355189 -0.0053468188 -19.716601 0 1367500 -19.716601 -19.716601 0.0028268153 0.00091321786 0.0008015122 0.0067657157 -19.716601 0 1367600 -19.716601 -19.716601 -0.0043701511 -0.0051785762 -0.0050645997 -0.0028672772 -19.716601 0 1367700 -19.716601 -19.716601 4.1151064e-06 -0.00025713091 0.00048761086 -0.00021813464 -19.716601 0 1367800 -19.716601 -19.716601 0.0012155057 0.00052849386 0.0017749121 0.0013431112 -19.716601 0 1367843 -19.716601 -19.716601 0.00018012129 0.00035026862 0.00012951067 6.0584577e-05 -19.716601 0 Loop time of 13.4938 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7165364949 -19.7166010304 -19.7166010304 Force two-norm initial, final = 0.0387279 1.69891e-06 Force max component initial, final = 0.0282132 1.46911e-06 Final line search alpha, max atom move = 1 1.46911e-06 Iterations, force evaluations = 902 1801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.199 | 13.199 | 13.199 | 0.0 | 97.82 Neigh | 0.01916 | 0.01916 | 0.01916 | 0.0 | 0.14 Comm | 0.072831 | 0.072831 | 0.072831 | 0.0 | 0.54 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.01 Other | | 0.2015 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134900 ave 134900 max 134900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134900 Ave neighs/atom = 1162.93 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 : 1367843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367843 -19.712064 -19.712064 5.186953 -7.2615389 7.3723106 15.450087 -19.712064 0 1367900 -19.712253 -19.712253 -0.86481309 -0.90065457 -1.061973 -0.63181175 -19.712253 0 1368000 -19.71226 -19.71226 0.014459434 0.010146786 0.12657489 -0.093343372 -19.71226 0 1368100 -19.71226 -19.71226 0.0028394308 -0.0019474675 0.049621023 -0.039155263 -19.71226 0 1368200 -19.71226 -19.71226 0.00051087165 0.021153922 -0.011620688 -0.0080006184 -19.71226 0 1368300 -19.712261 -19.712261 -0.00088157057 -0.00052312945 -0.0022769651 0.00015538278 -19.712261 0 1368351 -19.712261 -19.712261 4.4047416e-05 0.00028615115 7.6434855e-05 -0.00023044376 -19.712261 0 Loop time of 7.64402 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7120638023 -19.7122605247 -19.7122605247 Force two-norm initial, final = 0.0792185 1.96001e-06 Force max component initial, final = 0.0647928 1.20042e-06 Final line search alpha, max atom move = 1 1.20042e-06 Iterations, force evaluations = 508 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4326 | 7.4326 | 7.4326 | 0.0 | 97.23 Neigh | 0.053145 | 0.053145 | 0.053145 | 0.0 | 0.70 Comm | 0.043652 | 0.043652 | 0.043652 | 0.0 | 0.57 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.01 Other | | 0.1138 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134888 ave 134888 max 134888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134888 Ave neighs/atom = 1162.83 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 : 1368351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368351 -19.704618 -19.704618 8.87647 -7.2510107 7.9324782 25.947943 -19.704618 0 1368400 -19.705041 -19.705041 0.33460437 0.43187031 0.33741489 0.23452792 -19.705041 0 1368500 -19.70506 -19.70506 0.33420361 0.13162228 0.11954514 0.7514434 -19.70506 0 1368600 -19.705061 -19.705061 -0.10816032 0.12970116 -0.35653399 -0.097648135 -19.705061 0 1368700 -19.705061 -19.705061 0.0074138836 -0.015246884 0.034487206 0.0030013288 -19.705061 0 1368800 -19.705061 -19.705061 0.0037804582 0.0049950169 0.0091889779 -0.0028426203 -19.705061 0 1368900 -19.705061 -19.705061 -0.0020725866 -0.0023643707 -0.00084096093 -0.0030124281 -19.705061 0 1369000 -19.705061 -19.705061 7.5191435e-06 -0.0010566831 -0.00054440325 0.0016236438 -19.705061 0 1369063 -19.705061 -19.705061 -5.2102232e-06 -7.5877599e-06 -2.5120442e-06 -5.5308654e-06 -19.705061 0 Loop time of 10.7419 on 1 procs for 712 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 = -19.7046181925 -19.705061044 -19.705061044 Force two-norm initial, final = 0.119701 1.16934e-06 Force max component initial, final = 0.108833 2.53984e-07 Final line search alpha, max atom move = 0.5 1.26992e-07 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.446 | 10.446 | 10.446 | 0.0 | 97.25 Neigh | 0.073158 | 0.073158 | 0.073158 | 0.0 | 0.68 Comm | 0.061184 | 0.061184 | 0.061184 | 0.0 | 0.57 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.01 Other | | 0.1602 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134810 ave 134810 max 134810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134810 Ave neighs/atom = 1162.16 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 : 1369063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369063 -19.695973 -19.695973 10.723345 -6.7582578 7.7641896 31.164103 -19.695973 0 1369100 -19.696539 -19.696539 -1.7731829 -4.0956711 -0.86918216 -0.3546954 -19.696539 0 1369200 -19.696574 -19.696574 -0.47624248 -0.52280215 -0.15310955 -0.75281573 -19.696574 0 1369300 -19.696575 -19.696575 -0.0027701829 0.0023300444 0.0069081138 -0.017548707 -19.696575 0 1369400 -19.696575 -19.696575 -0.012851222 -0.0016531149 0.0089477221 -0.045848273 -19.696575 0 1369500 -19.696575 -19.696575 -0.001940274 -0.0028905147 -0.0015635731 -0.0013667342 -19.696575 0 1369600 -19.696575 -19.696575 0.0014018618 0.00082037155 0.0020327574 0.0013524563 -19.696575 0 1369700 -19.696575 -19.696575 -0.0010989725 -0.0016449626 -0.00020559769 -0.0014463573 -19.696575 0 1369775 -19.696575 -19.696575 -1.0389487e-06 -2.2256982e-07 -2.7178908e-06 -1.7638538e-07 -19.696575 0 Loop time of 10.6881 on 1 procs for 712 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 = -19.6959728511 -19.6965754008 -19.6965754008 Force two-norm initial, final = 0.139937 4.24776e-07 Force max component initial, final = 0.130744 9.08806e-08 Final line search alpha, max atom move = 0.5 4.54403e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.413 | 10.413 | 10.413 | 0.0 | 97.43 Neigh | 0.053844 | 0.053844 | 0.053844 | 0.0 | 0.50 Comm | 0.060068 | 0.060068 | 0.060068 | 0.0 | 0.56 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.01 Other | | 0.1597 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134778 ave 134778 max 134778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134778 Ave neighs/atom = 1161.88 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 : 1369775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369775 -19.687432 -19.687432 10.872969 -6.0334201 6.9684023 31.683926 -19.687432 0 1369800 -19.687984 -19.687984 0.43111602 -0.50308686 0.082891353 1.7135436 -19.687984 0 1369900 -19.688043 -19.688043 0.16694382 0.026541181 0.088896086 0.38539418 -19.688043 0 1370000 -19.688044 -19.688044 -0.034554708 -0.054170469 -0.068440425 0.018946771 -19.688044 0 1370100 -19.688044 -19.688044 0.0019932203 0.0010424924 0.0011670229 0.0037701455 -19.688044 0 1370200 -19.688044 -19.688044 -3.3392208e-05 -0.00045689837 0.00024432949 0.00011239225 -19.688044 0 1370300 -19.688044 -19.688044 5.0058536e-06 -2.9567971e-06 2.432317e-05 -6.3488119e-06 -19.688044 0 1370400 -19.688044 -19.688044 -2.0671958e-07 1.293565e-07 -6.7726957e-07 -7.224567e-08 -19.688044 0 1370487 -19.688044 -19.688044 -9.7986747e-11 1.9751878e-10 7.9369388e-11 -5.7084841e-10 -19.688044 0 Loop time of 10.7128 on 1 procs for 712 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 = -19.6874316994 -19.6880442773 -19.6880442773 Force two-norm initial, final = 0.140752 1.05705e-10 Force max component initial, final = 0.132965 2.59801e-11 Final line search alpha, max atom move = 0.5 1.29901e-11 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.424 | 10.424 | 10.424 | 0.0 | 97.30 Neigh | 0.066579 | 0.066579 | 0.066579 | 0.0 | 0.62 Comm | 0.061169 | 0.061169 | 0.061169 | 0.0 | 0.57 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.00073385 | 0.00073385 | 0.00073385 | 0.0 | 0.01 Other | | 0.1602 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134756 ave 134756 max 134756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134756 Ave neighs/atom = 1161.69 Neighbor list builds = 35 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370487 -19.679763 -19.679763 9.9622129 -5.106072 5.9062592 29.086451 -19.679763 0 1370500 -19.680176 -19.680176 -0.085530768 -0.59571347 0.30553867 0.033582498 -19.680176 0 1370600 -19.680277 -19.680277 0.094241228 0.11985668 0.01305556 0.14981144 -19.680277 0 1370700 -19.680278 -19.680278 0.0041585715 0.0041923286 0.017455975 -0.0091725895 -19.680278 0 1370800 -19.680278 -19.680278 -0.00027749344 -0.00086996158 -0.00042017138 0.00045765264 -19.680278 0 1370900 -19.680278 -19.680278 0.0038885062 0.0053229874 0.0030074236 0.0033351076 -19.680278 0 1370992 -19.680278 -19.680278 -1.8454563e-05 -3.6581544e-05 2.531851e-06 -2.1313995e-05 -19.680278 0 Loop time of 7.62099 on 1 procs for 505 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6797628348 -19.6802777195 -19.6802777195 Force two-norm initial, final = 0.128501 1.9195e-07 Force max component initial, final = 0.122104 1.53627e-07 Final line search alpha, max atom move = 1 1.53627e-07 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4043 | 7.4043 | 7.4043 | 0.0 | 97.16 Neigh | 0.05891 | 0.05891 | 0.05891 | 0.0 | 0.77 Comm | 0.043756 | 0.043756 | 0.043756 | 0.0 | 0.57 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.01 Other | | 0.1133 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134756 ave 134756 max 134756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134756 Ave neighs/atom = 1161.69 Neighbor list builds = 31 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370992 -19.673369 -19.673369 8.3682284 -4.1386147 4.7111607 24.532139 -19.673369 0 1371000 -19.673625 -19.673625 -1.0018104 -1.0328618 -0.84267901 -1.1298904 -19.673625 0 1371100 -19.673737 -19.673737 -0.36552144 -0.87566354 0.64286405 -0.86376483 -19.673737 0 1371200 -19.673739 -19.673739 0.060480597 -0.13616859 0.099864925 0.21774546 -19.673739 0 1371300 -19.673739 -19.673739 -0.0072844475 -0.0059905752 -0.015787392 -7.5375864e-05 -19.673739 0 1371400 -19.673739 -19.673739 -0.0019047278 -0.0022840983 -0.00032291083 -0.0031071743 -19.673739 0 1371500 -19.673739 -19.673739 -0.00016490685 -0.00019302203 -3.4711338e-05 -0.00026698717 -19.673739 0 1371600 -19.673739 -19.673739 -0.00012475861 -9.2718915e-05 -0.00015191724 -0.00012963968 -19.673739 0 1371697 -19.673739 -19.673739 4.6504406e-08 1.476794e-07 -6.3945451e-07 6.3128833e-07 -19.673739 0 Loop time of 10.6031 on 1 procs for 705 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 = -19.6733689092 -19.6737394167 -19.6737394167 Force two-norm initial, final = 0.108077 4.73681e-09 Force max component initial, final = 0.103015 2.6858e-09 Final line search alpha, max atom move = 0.5 1.3429e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.331 | 10.331 | 10.331 | 0.0 | 97.43 Neigh | 0.053419 | 0.053419 | 0.053419 | 0.0 | 0.50 Comm | 0.059424 | 0.059424 | 0.059424 | 0.0 | 0.56 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.01 Other | | 0.1584 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134687 ave 134687 max 134687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134687 Ave neighs/atom = 1161.09 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 : 1371697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371697 -19.668445 -19.668445 6.4885991 -3.1204065 3.5323444 19.05386 -19.668445 0 1371700 -19.66846 -19.66846 3.4936567 2.1895896 1.6365594 6.6548213 -19.66846 0 1371800 -19.668663 -19.668663 0.47319316 0.43334037 0.36182954 0.62440956 -19.668663 0 1371900 -19.668666 -19.668666 0.26072798 0.37784934 0.20171932 0.20261528 -19.668666 0 1372000 -19.668667 -19.668667 0.27190986 0.17260926 0.17734165 0.46577867 -19.668667 0 1372100 -19.668672 -19.668672 -0.072029141 -0.45483218 -0.075904695 0.31464945 -19.668672 0 1372200 -19.668672 -19.668672 -0.0022489088 -0.042593811 0.024876159 0.010970925 -19.668672 0 1372300 -19.668672 -19.668672 0.0012187949 0.00068131936 0.002271519 0.00070354631 -19.668672 0 1372400 -19.668672 -19.668672 -0.0027413472 -0.0022530525 -0.0025685514 -0.0034024376 -19.668672 0 1372432 -19.668672 -19.668672 0.00079442912 0.00084213835 0.00020818369 0.0013329653 -19.668672 0 Loop time of 11.0379 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6684447391 -19.6686722426 -19.6686722426 Force two-norm initial, final = 0.0838038 6.685e-06 Force max component initial, final = 0.0800317 5.59875e-06 Final line search alpha, max atom move = 1 5.59875e-06 Iterations, force evaluations = 735 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.768 | 10.768 | 10.768 | 0.0 | 97.56 Neigh | 0.04212 | 0.04212 | 0.04212 | 0.0 | 0.38 Comm | 0.061357 | 0.061357 | 0.061357 | 0.0 | 0.56 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.01 Other | | 0.1653 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134620 ave 134620 max 134620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134620 Ave neighs/atom = 1160.52 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 : 1372432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372432 -19.665076 -19.665076 4.4736886 -2.0842781 2.3655857 13.139758 -19.665076 0 1372500 -19.665186 -19.665186 -0.16192427 -0.22364943 0.019100599 -0.28122397 -19.665186 0 1372600 -19.665188 -19.665188 0.072221656 0.1450576 0.23962438 -0.16801702 -19.665188 0 1372700 -19.665188 -19.665188 0.011133518 0.047142136 -0.047799903 0.034058321 -19.665188 0 1372800 -19.665188 -19.665188 -0.11014369 -0.1208666 -0.12549212 -0.084072346 -19.665188 0 1372900 -19.665188 -19.665188 -0.0034654971 0.039204031 0.039296509 -0.088897032 -19.665188 0 1373000 -19.665188 -19.665188 0.00023978733 -3.759632e-05 4.6092201e-05 0.00071086611 -19.665188 0 1373100 -19.665188 -19.665188 -0.00086877542 0.0001176141 2.7838855e-05 -0.0027517792 -19.665188 0 1373200 -19.665188 -19.665188 -4.178103e-06 -1.3083619e-05 1.1862602e-05 -1.1313292e-05 -19.665188 0 1373258 -19.665188 -19.665188 1.6387945e-06 -9.6588271e-07 2.0090298e-06 3.8732364e-06 -19.665188 0 Loop time of 12.3357 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6650757892 -19.6651881174 -19.6651881174 Force two-norm initial, final = 0.0577238 3.07956e-08 Force max component initial, final = 0.055202 1.62719e-08 Final line search alpha, max atom move = 0.5 8.13593e-09 Iterations, force evaluations = 826 1649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.054 | 12.054 | 12.054 | 0.0 | 97.72 Neigh | 0.026754 | 0.026754 | 0.026754 | 0.0 | 0.22 Comm | 0.067976 | 0.067976 | 0.067976 | 0.0 | 0.55 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.01 Other | | 0.1855 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14007 ave 14007 max 14007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134597 ave 134597 max 134597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134597 Ave neighs/atom = 1160.32 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 : 1373258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373258 -19.663296 -19.663296 2.3612318 -1.0755243 1.232269 6.9269508 -19.663296 0 1373300 -19.663331 -19.663331 0.08701983 -0.29813277 0.15881094 0.40038132 -19.663331 0 1373400 -19.663333 -19.663333 -0.016480545 -0.0030282153 -0.010604269 -0.03580915 -19.663333 0 1373500 -19.663333 -19.663333 -0.0072081282 -0.0040350007 -0.018103172 0.00051378803 -19.663333 0 1373600 -19.663333 -19.663333 -0.0012047348 -0.0016951623 -0.0012383101 -0.00068073188 -19.663333 0 1373700 -19.663333 -19.663333 -0.00020405547 -0.00021391619 -0.00024291633 -0.0001553339 -19.663333 0 1373800 -19.663333 -19.663333 -0.00017150824 -1.4886663e-05 -0.00022759837 -0.00027203969 -19.663333 0 1373882 -19.663333 -19.663333 1.5966002e-06 4.0513517e-06 1.9045111e-06 -1.1660622e-06 -19.663333 0 Loop time of 9.31344 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6632955013 -19.6633327197 -19.6633327197 Force two-norm initial, final = 0.0304962 1.97692e-08 Force max component initial, final = 0.0291053 1.70243e-08 Final line search alpha, max atom move = 1 1.70243e-08 Iterations, force evaluations = 624 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1105 | 9.1105 | 9.1105 | 0.0 | 97.82 Neigh | 0.011422 | 0.011422 | 0.011422 | 0.0 | 0.12 Comm | 0.050846 | 0.050846 | 0.050846 | 0.0 | 0.55 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.00 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.01 Other | | 0.1398 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134542 ave 134542 max 134542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134542 Ave neighs/atom = 1159.84 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 : 1373882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373882 -19.663114 -19.663114 0.29342593 -0.084698012 0.14587962 0.81909617 -19.663114 0 1373900 -19.663121 -19.663121 -0.095927727 -0.16018717 -0.78469901 0.657103 -19.663121 0 1374000 -19.663121 -19.663121 0.073389192 -0.077008303 0.14793157 0.14924431 -19.663121 0 1374100 -19.663122 -19.663122 -0.13194426 -0.15547062 -0.0096851407 -0.23067701 -19.663122 0 1374200 -19.663122 -19.663122 -0.048217318 -0.0023602591 -0.075790287 -0.066501407 -19.663122 0 1374300 -19.663122 -19.663122 0.00017171645 0.0021740053 0.0025010994 -0.0041599554 -19.663122 0 1374400 -19.663122 -19.663122 -0.001362517 -0.00068261024 -0.0017235266 -0.001681414 -19.663122 0 1374500 -19.663122 -19.663122 -0.0020478093 -0.0019225614 -0.0029303508 -0.0012905157 -19.663122 0 1374600 -19.663122 -19.663122 -0.00062691902 -0.0018771803 0.00013059207 -0.00013416882 -19.663122 0 1374700 -19.663122 -19.663122 4.2692929e-05 0.00056006274 -0.00018005454 -0.00025192941 -19.663122 0 1374800 -19.663122 -19.663122 2.7605341e-06 -4.1604336e-06 2.4713928e-06 9.970643e-06 -19.663122 0 1374900 -19.663122 -19.663122 -2.3846339e-07 -1.672788e-07 -2.320205e-07 -3.1609089e-07 -19.663122 0 1374915 -19.663122 -19.663122 1.2109709e-07 2.6233219e-07 1.1155905e-07 -1.0599952e-08 -19.663122 0 Loop time of 15.3968 on 1 procs for 1033 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6631140252 -19.6631218197 -19.6631218197 Force two-norm initial, final = 0.00443396 1.2007e-09 Force max component initial, final = 0.0034419 1.10235e-09 Final line search alpha, max atom move = 1 1.10235e-09 Iterations, force evaluations = 1033 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.076 | 15.076 | 15.076 | 0.0 | 97.92 Neigh | 0.003917 | 0.003917 | 0.003917 | 0.0 | 0.03 Comm | 0.083344 | 0.083344 | 0.083344 | 0.0 | 0.54 Output | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.00 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.01 Other | | 0.2317 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134517 ave 134517 max 134517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134517 Ave neighs/atom = 1159.63 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 : 1374915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374915 -19.664533 -19.664533 -1.7397218 0.83385391 -0.88534858 -5.1676707 -19.664533 0 1375000 -19.664557 -19.664557 -0.0030882525 -0.045455015 -0.018501386 0.054691644 -19.664557 0 1375100 -19.664557 -19.664557 -0.088337214 0.0081441988 -0.1143986 -0.15875724 -19.664557 0 1375200 -19.664557 -19.664557 0.085582253 0.11325693 0.16260911 -0.019119282 -19.664557 0 1375300 -19.664557 -19.664557 -0.0033384794 -0.0077429702 -0.0079241055 0.0056516375 -19.664557 0 1375400 -19.664557 -19.664557 0.0018145367 0.0011286116 0.0031744448 0.0011405537 -19.664557 0 1375500 -19.664557 -19.664557 -0.00039252504 -0.00036598652 -0.0002933461 -0.00051824249 -19.664557 0 1375600 -19.664557 -19.664557 0.00029912477 0.00047578078 -0.00022411759 0.00064571111 -19.664557 0 1375627 -19.664557 -19.664557 3.5905209e-06 4.037104e-06 2.5962156e-06 4.1382432e-06 -19.664557 0 Loop time of 10.6481 on 1 procs for 712 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 = -19.6645327097 -19.6645572417 -19.6645572417 Force two-norm initial, final = 0.0228012 3.64819e-07 Force max component initial, final = 0.0217151 9.30598e-08 Final line search alpha, max atom move = 0.5 4.65299e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.413 | 10.413 | 10.413 | 0.0 | 97.80 Neigh | 0.015284 | 0.015284 | 0.015284 | 0.0 | 0.14 Comm | 0.057902 | 0.057902 | 0.057902 | 0.0 | 0.54 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.01 Other | | 0.1605 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134568 ave 134568 max 134568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134568 Ave neighs/atom = 1160.07 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 : 1375627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375627 -19.667543 -19.667543 -3.7035897 1.7400076 -1.925119 -10.925658 -19.667543 0 1375700 -19.667627 -19.667627 -0.039526032 0.075578676 -0.013823803 -0.18033297 -19.667627 0 1375800 -19.667628 -19.667628 -0.044438585 0.025459081 -0.033071053 -0.12570378 -19.667628 0 1375900 -19.667628 -19.667628 -0.039707239 -0.056709085 0.049405798 -0.11181843 -19.667628 0 1376000 -19.667629 -19.667629 -0.00042018108 -0.0040518472 -0.0018803935 0.0046716975 -19.667629 0 1376100 -19.667629 -19.667629 -0.0087911681 -0.006136895 -0.011203755 -0.0090328547 -19.667629 0 1376200 -19.667629 -19.667629 -0.0014586075 -0.0020389469 -0.004491675 0.0021547993 -19.667629 0 1376300 -19.667629 -19.667629 -0.0031971186 -0.0078932388 -0.0029254871 0.0012273702 -19.667629 0 1376400 -19.667629 -19.667629 0.00056853669 -0.0010870104 8.2074844e-05 0.0027105456 -19.667629 0 1376500 -19.667629 -19.667629 0.00020513576 0.00029736848 0.00021439726 0.00010364155 -19.667629 0 1376600 -19.667629 -19.667629 -5.4566798e-06 5.9709441e-05 8.254943e-05 -0.00015862891 -19.667629 0 1376684 -19.667629 -19.667629 -2.7363795e-09 -3.4142574e-08 4.9644216e-08 -2.3710781e-08 -19.667629 0 Loop time of 15.7979 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6675433638 -19.6676286792 -19.6676286792 Force two-norm initial, final = 0.0479871 1.40246e-08 Force max component initial, final = 0.0459081 2.87262e-09 Final line search alpha, max atom move = 0.5 1.43631e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.446 | 15.446 | 15.446 | 0.0 | 97.77 Neigh | 0.025399 | 0.025399 | 0.025399 | 0.0 | 0.16 Comm | 0.086929 | 0.086929 | 0.086929 | 0.0 | 0.55 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.00 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.01 Other | | 0.2377 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134559 ave 134559 max 134559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134559 Ave neighs/atom = 1159.99 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 : 1376684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376684 -19.672116 -19.672116 -5.4776432 2.6810446 -2.9132402 -16.200734 -19.672116 0 1376700 -19.672273 -19.672273 1.2241851 1.5226503 0.54044422 1.6094608 -19.672273 0 1376800 -19.672299 -19.672299 0.045027451 0.020566459 0.069236525 0.045279369 -19.672299 0 1376900 -19.6723 -19.6723 -0.0002178255 -0.0014932987 -0.00025030753 0.0010901297 -19.6723 0 1377000 -19.6723 -19.6723 0.014061189 0.0085838121 0.014639251 0.018960505 -19.6723 0 1377100 -19.6723 -19.6723 -0.00019798253 6.3819021e-05 1.430929e-05 -0.0006720759 -19.6723 0 1377200 -19.6723 -19.6723 6.8672843e-05 8.1575891e-05 0.00010512686 1.9315784e-05 -19.6723 0 1377275 -19.6723 -19.6723 1.866934e-06 3.4059538e-07 9.6235469e-07 4.2978519e-06 -19.6723 0 Loop time of 8.87407 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6721156322 -19.6722996103 -19.6722996103 Force two-norm initial, final = 0.0712221 1.85987e-08 Force max component initial, final = 0.0680647 1.8057e-08 Final line search alpha, max atom move = 1 1.8057e-08 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6368 | 8.6368 | 8.6368 | 0.0 | 97.33 Neigh | 0.053149 | 0.053149 | 0.053149 | 0.0 | 0.60 Comm | 0.050276 | 0.050276 | 0.050276 | 0.0 | 0.57 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.01 Other | | 0.133 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134631 ave 134631 max 134631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134631 Ave neighs/atom = 1160.61 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 : 1377275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377275 -19.678169 -19.678169 -7.1863167 3.5024935 -3.9266287 -21.134815 -19.678169 0 1377300 -19.678453 -19.678453 -1.2648228 -1.1236024 -0.38153725 -2.2893288 -19.678453 0 1377400 -19.678479 -19.678479 0.046128632 0.068319037 0.023206349 0.04686051 -19.678479 0 1377500 -19.678479 -19.678479 0.010245394 0.019800095 0.055196302 -0.044260214 -19.678479 0 1377600 -19.678479 -19.678479 -0.002429319 -0.0052253212 -0.001934624 -0.00012801175 -19.678479 0 1377700 -19.678479 -19.678479 0.00081922546 -0.0022691781 0.0041192879 0.00060756653 -19.678479 0 1377800 -19.678479 -19.678479 0.00017147681 0.0010335538 -0.00077696809 0.0002578447 -19.678479 0 1377900 -19.678479 -19.678479 -7.1985329e-05 -0.00014772692 2.6943221e-05 -9.5172285e-05 -19.678479 0 1378000 -19.678479 -19.678479 -2.2018209e-06 1.0914589e-05 -2.2819053e-05 5.2990003e-06 -19.678479 0 1378100 -19.678479 -19.678479 -1.2239267e-05 -8.2101969e-06 -1.7251555e-05 -1.1256051e-05 -19.678479 0 1378200 -19.678479 -19.678479 -4.9730798e-06 5.1343022e-06 -1.0874929e-05 -9.1786124e-06 -19.678479 0 1378272 -19.678479 -19.678479 -5.5597339e-07 -1.9142687e-06 4.2876338e-07 -1.8241481e-07 -19.678479 0 Loop time of 14.8901 on 1 procs for 997 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6781686691 -19.6784794066 -19.6784794066 Force two-norm initial, final = 0.0929638 8.42217e-09 Force max component initial, final = 0.0887778 8.03856e-09 Final line search alpha, max atom move = 1 8.03856e-09 Iterations, force evaluations = 997 1989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.524 | 14.524 | 14.524 | 0.0 | 97.54 Neigh | 0.057322 | 0.057322 | 0.057322 | 0.0 | 0.38 Comm | 0.083447 | 0.083447 | 0.083447 | 0.0 | 0.56 Output | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.00 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.01 Other | | 0.2235 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134650 ave 134650 max 134650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134650 Ave neighs/atom = 1160.78 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 : 1378272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378272 -19.685524 -19.685524 -8.5848151 4.283471 -4.9126888 -25.125228 -19.685524 0 1378300 -19.685921 -19.685921 -0.71612355 -0.1751782 -0.19844544 -1.774747 -19.685921 0 1378400 -19.685955 -19.685955 0.23772905 -0.076502202 0.56566634 0.22402301 -19.685955 0 1378500 -19.68596 -19.68596 0.1084312 0.23288546 -0.011617519 0.10402565 -19.68596 0 1378600 -19.685962 -19.685962 0.20232776 0.059078933 0.56098901 -0.013084651 -19.685962 0 1378700 -19.685967 -19.685967 0.011181318 0.0082673038 2.8298197e-05 0.025248351 -19.685967 0 1378800 -19.685967 -19.685967 0.0025464719 -0.0039552498 0.0048393681 0.0067552975 -19.685967 0 1378900 -19.685967 -19.685967 0.0010807914 -0.0011930923 -0.00037730385 0.0048127703 -19.685967 0 1379000 -19.685967 -19.685967 1.6235549e-05 0.00025829734 -0.00017375269 -3.5838004e-05 -19.685967 0 1379100 -19.685967 -19.685967 1.5990424e-05 6.9460404e-05 -5.1276247e-05 2.9787115e-05 -19.685967 0 1379184 -19.685967 -19.685967 5.2712024e-07 3.2029814e-07 7.7149806e-07 4.8956451e-07 -19.685967 0 Loop time of 13.6667 on 1 procs for 912 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6855235347 -19.6859670596 -19.6859670596 Force two-norm initial, final = 0.110761 5.8502e-09 Force max component initial, final = 0.105514 3.23914e-09 Final line search alpha, max atom move = 1 3.23914e-09 Iterations, force evaluations = 912 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.314 | 13.314 | 13.314 | 0.0 | 97.42 Neigh | 0.06864 | 0.06864 | 0.06864 | 0.0 | 0.50 Comm | 0.077233 | 0.077233 | 0.077233 | 0.0 | 0.57 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.01 Other | | 0.2051 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134708 ave 134708 max 134708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134708 Ave neighs/atom = 1161.28 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 : 1379184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379184 -19.693821 -19.693821 -9.4625188 5.0424108 -5.7809041 -27.649063 -19.693821 0 1379200 -19.694284 -19.694284 -0.6927005 -0.66342587 -8.6637399 7.2490643 -19.694284 0 1379300 -19.694351 -19.694351 -0.029329926 -0.28019434 0.13724287 0.054961696 -19.694351 0 1379400 -19.694362 -19.694362 0.34122828 0.29993323 0.30855351 0.41519811 -19.694362 0 1379500 -19.694364 -19.694364 0.28728109 0.56723951 0.14349936 0.15110438 -19.694364 0 1379600 -19.694367 -19.694367 0.045717375 -0.0082014516 0.031532416 0.11382116 -19.694367 0 1379700 -19.694367 -19.694367 0.031970335 0.057991993 0.020170698 0.017748313 -19.694367 0 1379800 -19.694367 -19.694367 0.051937482 0.044241233 0.10535687 0.0062143394 -19.694367 0 1379900 -19.694367 -19.694367 -0.003112444 -0.0018052308 -0.0020447477 -0.0054873535 -19.694367 0 1379980 -19.694367 -19.694367 -0.00035747557 0.00074418646 -0.00074989523 -0.0010667179 -19.694367 0 Loop time of 11.9784 on 1 procs for 796 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.693821343 -19.6943672384 -19.6943672384 Force two-norm initial, final = 0.122409 9.19991e-06 Force max component initial, final = 0.116079 4.47862e-06 Final line search alpha, max atom move = 1 4.47862e-06 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.652 | 11.652 | 11.652 | 0.0 | 97.27 Neigh | 0.078232 | 0.078232 | 0.078232 | 0.0 | 0.65 Comm | 0.068182 | 0.068182 | 0.068182 | 0.0 | 0.57 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.01 Other | | 0.1789 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134778 ave 134778 max 134778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134778 Ave neighs/atom = 1161.88 Neighbor list builds = 41 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379980 -19.702406 -19.702406 -9.5626402 5.7658172 -6.5470102 -27.906728 -19.702406 0 1380000 -19.702879 -19.702879 -2.9946423 -3.1192127 -3.9644868 -1.9002272 -19.702879 0 1380100 -19.702965 -19.702965 0.063805896 -0.44661434 0.1129021 0.52512993 -19.702965 0 1380200 -19.702967 -19.702967 -0.23902802 -0.35255405 -0.17254116 -0.19198883 -19.702967 0 1380300 -19.702968 -19.702968 0.0041317584 -0.29988712 -0.0012294496 0.31351185 -19.702968 0 1380400 -19.702972 -19.702972 0.010086688 0.016387384 -0.019861016 0.033733695 -19.702972 0 1380500 -19.702972 -19.702972 0.0012109308 0.00095602724 0.0034793467 -0.00080258149 -19.702972 0 1380600 -19.702972 -19.702972 -0.00091331516 -0.00078757146 -0.0011005682 -0.00085180583 -19.702972 0 1380700 -19.702972 -19.702972 -8.1579086e-06 8.0614719e-06 6.490224e-06 -3.9025422e-05 -19.702972 0 1380800 -19.702972 -19.702972 5.3301824e-05 -7.61871e-06 5.5422764e-05 0.00011210142 -19.702972 0 1380900 -19.702972 -19.702972 1.7517873e-05 3.1807769e-05 6.0632755e-06 1.4682574e-05 -19.702972 0 1381000 -19.702972 -19.702972 -6.113426e-08 2.6140606e-06 -1.8813799e-06 -9.1608344e-07 -19.702972 0 1381035 -19.702972 -19.702972 -7.0537235e-07 -1.9191937e-07 -2.3068481e-07 -1.6935129e-06 -19.702972 0 Loop time of 15.8162 on 1 procs for 1055 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 = -19.7024057652 -19.7029715835 -19.7029715835 Force two-norm initial, final = 0.124695 9.44155e-09 Force max component initial, final = 0.117124 7.10807e-09 Final line search alpha, max atom move = 0.5 3.55403e-09 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.42 | 15.42 | 15.42 | 0.0 | 97.50 Neigh | 0.069718 | 0.069718 | 0.069718 | 0.0 | 0.44 Comm | 0.088916 | 0.088916 | 0.088916 | 0.0 | 0.56 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.0011475 | 0.0011475 | 0.0011475 | 0.0 | 0.01 Other | | 0.2356 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134759 ave 134759 max 134759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134759 Ave neighs/atom = 1161.72 Neighbor list builds = 37 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381035 -19.710193 -19.710193 -8.4807315 6.338396 -6.9837459 -24.796844 -19.710193 0 1381100 -19.71063 -19.71063 2.534941 0.95570835 2.7353598 3.9137548 -19.71063 0 1381200 -19.710651 -19.710651 0.043214763 0.099260106 0.075513139 -0.045128957 -19.710651 0 1381300 -19.710651 -19.710651 0.0080740796 0.063389692 -0.036044199 -0.0031232539 -19.710651 0 1381400 -19.710651 -19.710651 -0.0028057019 -0.012584233 -0.01095932 0.015126448 -19.710651 0 1381500 -19.710651 -19.710651 0.00025828826 0.00053226682 0.0011754335 -0.00093283554 -19.710651 0 1381600 -19.710651 -19.710651 -0.00030885258 -0.0027100114 0.00051806124 0.0012653925 -19.710651 0 1381700 -19.710651 -19.710651 3.073792e-06 -8.5656626e-06 6.4922747e-05 -4.7135708e-05 -19.710651 0 1381741 -19.710651 -19.710651 -9.697837e-07 2.4593951e-07 -1.2807975e-06 -1.8744931e-06 -19.710651 0 Loop time of 10.662 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7101927365 -19.7106512202 -19.7106512202 Force two-norm initial, final = 0.113088 3.81553e-07 Force max component initial, final = 0.10404 1.00712e-07 Final line search alpha, max atom move = 0.5 5.0356e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.336 | 10.336 | 10.336 | 0.0 | 96.94 Neigh | 0.10411 | 0.10411 | 0.10411 | 0.0 | 0.98 Comm | 0.062333 | 0.062333 | 0.062333 | 0.0 | 0.58 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.01 Other | | 0.1584 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134819 ave 134819 max 134819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134819 Ave neighs/atom = 1162.23 Neighbor list builds = 55 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381741 -19.715649 -19.715649 -5.7726865 6.7214091 -6.9528572 -17.086611 -19.715649 0 1381800 -19.715868 -19.715868 0.75675715 -0.69803508 0.65936023 2.3089463 -19.715868 0 1381900 -19.71589 -19.71589 0.58304304 0.54547446 0.15604167 1.047613 -19.71589 0 1382000 -19.715891 -19.715891 -0.092549422 -0.065131153 -0.12149394 -0.091023175 -19.715891 0 1382100 -19.715891 -19.715891 -0.002298129 0.0064219837 -0.010894564 -0.002421807 -19.715891 0 1382200 -19.715892 -19.715892 0.0006493878 0.00031993769 0.0050030235 -0.0033747978 -19.715892 0 1382300 -19.715892 -19.715892 0.00011811138 0.00027304948 -0.00076342425 0.00084470892 -19.715892 0 1382400 -19.715892 -19.715892 -0.00059069866 -0.00034074195 -0.00080046052 -0.00063089351 -19.715892 0 1382447 -19.715892 -19.715892 -9.5307873e-07 -1.1795608e-05 1.4142848e-05 -5.2064759e-06 -19.715892 0 Loop time of 10.6491 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7156489827 -19.7158915204 -19.7158915204 Force two-norm initial, final = 0.0836292 7.23046e-07 Force max component initial, final = 0.0716706 1.46005e-07 Final line search alpha, max atom move = 0.5 7.30025e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.329 | 10.329 | 10.329 | 0.0 | 97.00 Neigh | 0.098159 | 0.098159 | 0.098159 | 0.0 | 0.92 Comm | 0.062283 | 0.062283 | 0.062283 | 0.0 | 0.58 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.01 Other | | 0.1583 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134825 ave 134825 max 134825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134825 Ave neighs/atom = 1162.28 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 : 1382447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382447 -19.717076 -19.717076 -1.2276533 6.7594234 -6.240086 -4.2022974 -19.717076 0 1382500 -19.717143 -19.717143 0.14264168 -0.54613491 0.24075569 0.73330425 -19.717143 0 1382600 -19.717146 -19.717146 0.22993115 0.27634445 0.24328957 0.17015944 -19.717146 0 1382700 -19.717147 -19.717147 -0.035715614 -0.064438859 -0.09027881 0.047570828 -19.717147 0 1382800 -19.717147 -19.717147 0.014756917 0.33219814 -0.38683084 0.098903451 -19.717147 0 1382900 -19.717147 -19.717147 0.058681198 -0.032836975 0.12381564 0.08506493 -19.717147 0 1383000 -19.717147 -19.717147 -0.020037626 0.016157056 -0.055578713 -0.020691221 -19.717147 0 1383100 -19.717147 -19.717147 7.1038426e-05 0.0050370686 -0.010173446 0.0053494924 -19.717147 0 1383200 -19.717148 -19.717148 0.11796474 0.14680342 0.078457037 0.12863377 -19.717148 0 1383300 -19.717148 -19.717148 0.0021377141 0.0024206975 -0.00060983704 0.0046022817 -19.717148 0 1383400 -19.717148 -19.717148 3.2723925e-05 0.00023592202 -0.00025831369 0.00012056345 -19.717148 0 1383500 -19.717148 -19.717148 4.5980833e-06 2.116179e-05 -3.3417438e-05 2.6049897e-05 -19.717148 0 1383504 -19.717148 -19.717148 -2.4838424e-07 -9.3500715e-07 -2.6541871e-07 4.5527315e-07 -19.717148 0 Loop time of 15.8159 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7170758837 -19.7171475379 -19.7171475379 Force two-norm initial, final = 0.0431412 1.33593e-07 Force max component initial, final = 0.0283477 3.38077e-08 Final line search alpha, max atom move = 0.5 1.69038e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.458 | 15.458 | 15.458 | 0.0 | 97.74 Neigh | 0.03395 | 0.03395 | 0.03395 | 0.0 | 0.21 Comm | 0.086645 | 0.086645 | 0.086645 | 0.0 | 0.55 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 0.01 Other | | 0.236 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134811 ave 134811 max 134811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134811 Ave neighs/atom = 1162.16 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 : 1383504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383504 -19.713344 -19.713344 4.537125 6.1525066 -4.9225959 12.381464 -19.713344 0 1383600 -19.713512 -19.713512 0.091052281 0.22478972 -0.0025419413 0.050909061 -19.713512 0 1383700 -19.713514 -19.713514 -0.17441514 -0.12402024 -0.16312229 -0.23610288 -19.713514 0 1383800 -19.713514 -19.713514 -0.014856282 0.0099070884 0.038572667 -0.0930486 -19.713514 0 1383900 -19.713515 -19.713515 -0.23434466 -0.49629018 -0.25962851 0.052884718 -19.713515 0 1384000 -19.713515 -19.713515 -0.068250414 -0.13993935 0.030083244 -0.09489513 -19.713515 0 1384100 -19.713515 -19.713515 -0.024774714 -0.066506397 -0.0076745034 -0.00014324173 -19.713515 0 1384200 -19.713515 -19.713515 -0.020667325 0.001440845 -0.047396335 -0.016046486 -19.713515 0 1384300 -19.713515 -19.713515 0.0076266916 -0.0072231328 0.014486303 0.015616905 -19.713515 0 1384400 -19.713515 -19.713515 -0.0013446721 0.0022061109 -0.0075246303 0.0012845032 -19.713515 0 1384500 -19.713515 -19.713515 -0.0046860148 -0.0066297749 -0.0022746413 -0.0051536282 -19.713515 0 1384600 -19.713515 -19.713515 -3.5785066e-05 -6.3800077e-05 -1.0199553e-05 -3.3355567e-05 -19.713515 0 1384700 -19.713515 -19.713515 -9.9691492e-07 -7.4959825e-07 -7.9302817e-07 -1.4481183e-06 -19.713515 0 1384800 -19.713515 -19.713515 -6.8305933e-08 -1.1428866e-07 -2.189712e-08 -6.8732016e-08 -19.713515 0 1384881 -19.713515 -19.713515 5.5103164e-09 4.3981636e-09 4.9814572e-09 7.1513285e-09 -19.713515 0 Loop time of 20.5681 on 1 procs for 1377 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7133443351 -19.7135150378 -19.7135150378 Force two-norm initial, final = 0.0629205 4.24413e-11 Force max component initial, final = 0.0519234 2.99893e-11 Final line search alpha, max atom move = 1 2.99893e-11 Iterations, force evaluations = 1377 2749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.124 | 20.124 | 20.124 | 0.0 | 97.84 Neigh | 0.022921 | 0.022921 | 0.022921 | 0.0 | 0.11 Comm | 0.11163 | 0.11163 | 0.11163 | 0.0 | 0.54 Output | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.00 Modify | 0.0014296 | 0.0014296 | 0.0014296 | 0.0 | 0.01 Other | | 0.3075 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134874 ave 134874 max 134874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134874 Ave neighs/atom = 1162.71 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 : 1384881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384881 -19.704657 -19.704657 10.42824 4.8772235 -3.2198322 29.62733 -19.704657 0 1384900 -19.705166 -19.705166 0.14031527 0.54699841 0.30517076 -0.43122335 -19.705166 0 1385000 -19.705258 -19.705258 0.030262746 -0.047611449 -0.097406091 0.23580578 -19.705258 0 1385100 -19.705259 -19.705259 -0.060306097 0.11902902 -0.075649634 -0.22429768 -19.705259 0 1385200 -19.705259 -19.705259 -0.030661388 -0.021194412 -0.11020349 0.03941374 -19.705259 0 1385300 -19.705259 -19.705259 0.077522808 0.10625065 0.16139468 -0.035076909 -19.705259 0 1385400 -19.705259 -19.705259 -0.0022742262 -0.023239757 0.011100463 0.0053166153 -19.705259 0 1385500 -19.705259 -19.705259 1.7777509e-06 0.00031335221 0.0001979778 -0.00050599676 -19.705259 0 1385563 -19.705259 -19.705259 7.6493698e-06 6.4274593e-05 0.0003968308 -0.00043815729 -19.705259 0 Loop time of 10.25 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7046566736 -19.7052591782 -19.7052591782 Force two-norm initial, final = 0.129119 2.52612e-06 Force max component initial, final = 0.124262 1.83758e-06 Final line search alpha, max atom move = 1 1.83758e-06 Iterations, force evaluations = 682 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.977 | 9.977 | 9.977 | 0.0 | 97.34 Neigh | 0.061153 | 0.061153 | 0.061153 | 0.0 | 0.60 Comm | 0.058146 | 0.058146 | 0.058146 | 0.0 | 0.57 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.00 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.01 Other | | 0.1527 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 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 : 1385563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385563 -19.69253 -19.69253 15.007423 3.1188959 -1.5469885 43.450361 -19.69253 0 1385600 -19.693578 -19.693578 -1.9468338 -0.71703328 -2.0371499 -3.0863183 -19.693578 0 1385700 -19.693676 -19.693676 -0.19769573 -1.8130003 2.1545609 -0.93464775 -19.693676 0 1385800 -19.693683 -19.693683 0.0026018358 0.15866373 -0.22878165 0.07792343 -19.693683 0 1385900 -19.693683 -19.693683 -0.0098468112 -0.079491678 0.043898453 0.0060527916 -19.693683 0 1386000 -19.693684 -19.693684 0.0016336192 -0.0085879979 -0.01114911 0.024637965 -19.693684 0 1386100 -19.693684 -19.693684 -0.014826317 -0.016074784 -0.0087443296 -0.019659839 -19.693684 0 1386200 -19.693684 -19.693684 0.00078242744 0.0010858426 0.0026445111 -0.0013830714 -19.693684 0 1386234 -19.693684 -19.693684 -3.1295515e-05 0.00023298237 1.4417285e-05 -0.0003412862 -19.693684 0 Loop time of 10.144 on 1 procs for 671 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6925300995 -19.69368351 -19.69368351 Force two-norm initial, final = 0.18623 1.73989e-06 Force max component initial, final = 0.182291 1.4317e-06 Final line search alpha, max atom move = 1 1.4317e-06 Iterations, force evaluations = 671 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8216 | 9.8216 | 9.8216 | 0.0 | 96.82 Neigh | 0.11 | 0.11 | 0.11 | 0.0 | 1.08 Comm | 0.0604 | 0.0604 | 0.0604 | 0.0 | 0.60 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.01 Other | | 0.151 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134728 ave 134728 max 134728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134728 Ave neighs/atom = 1161.45 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386234 -19.678919 -19.678919 17.537854 1.2136481 -0.23812873 51.638044 -19.678919 0 1386300 -19.680423 -19.680423 -0.78409786 -0.76566724 0.16791593 -1.7545423 -19.680423 0 1386400 -19.680457 -19.680457 0.28533299 -0.29452776 0.70522168 0.44530506 -19.680457 0 1386500 -19.680459 -19.680459 -0.0080378809 -0.0035511312 -0.023726271 0.0031637593 -19.680459 0 1386600 -19.680459 -19.680459 -0.0046313654 -0.0078482187 -0.010410485 0.004364607 -19.680459 0 1386700 -19.680459 -19.680459 0.0016658494 -0.0063284083 0.0027450853 0.0085808713 -19.680459 0 1386800 -19.680459 -19.680459 1.133183e-06 -6.146985e-05 6.4736898e-05 1.3250155e-07 -19.680459 0 1386900 -19.680459 -19.680459 -2.3633558e-06 -0.00010915883 0.00016872275 -6.6653991e-05 -19.680459 0 1386940 -19.680459 -19.680459 -1.0411887e-07 -1.6161773e-07 -2.3722472e-08 -1.270164e-07 -19.680459 0 Loop time of 10.6623 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6789188257 -19.6804591389 -19.6804591389 Force two-norm initial, final = 0.220627 1.90833e-08 Force max component initial, final = 0.216732 4.66513e-09 Final line search alpha, max atom move = 0.5 2.33257e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.317 | 10.317 | 10.317 | 0.0 | 96.76 Neigh | 0.12282 | 0.12282 | 0.12282 | 0.0 | 1.15 Comm | 0.063265 | 0.063265 | 0.063265 | 0.0 | 0.59 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.01 Other | | 0.158 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134694 ave 134694 max 134694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134694 Ave neighs/atom = 1161.16 Neighbor list builds = 65 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 : 1386940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386940 -19.665368 -19.665368 18.109229 -0.42341799 0.58949783 54.161606 -19.665368 0 1387000 -19.666968 -19.666968 1.1456239 1.198278 1.7872832 0.45131051 -19.666968 0 1387100 -19.667013 -19.667013 0.038129353 0.033507498 0.079269821 0.0016107402 -19.667013 0 1387200 -19.667014 -19.667014 -0.081661499 -0.047757801 -0.089113241 -0.10811345 -19.667014 0 1387300 -19.667014 -19.667014 0.012362183 0.00050470019 0.0051638487 0.031418 -19.667014 0 1387400 -19.667014 -19.667014 -0.018995586 -0.038544137 -0.037088723 0.018646101 -19.667014 0 1387500 -19.667014 -19.667014 -0.013574503 -0.0089844326 -0.012750482 -0.018988593 -19.667014 0 1387600 -19.667014 -19.667014 -0.015726053 -0.0012286852 0.0046056831 -0.050555157 -19.667014 0 1387700 -19.667014 -19.667014 4.404028e-05 6.0047402e-05 0.00027720497 -0.00020513153 -19.667014 0 1387800 -19.667014 -19.667014 0.00025826284 0.00047122952 0.00029979722 3.7617705e-06 -19.667014 0 1387900 -19.667014 -19.667014 2.2256889e-05 2.7869351e-05 2.2180007e-05 1.672131e-05 -19.667014 0 1388000 -19.667014 -19.667014 3.1133599e-08 2.4527288e-07 2.6641817e-06 -2.8160537e-06 -19.667014 0 1388012 -19.667014 -19.667014 2.3304114e-08 2.0757631e-07 -5.7347691e-07 4.3581295e-07 -19.667014 0 Loop time of 16.1143 on 1 procs for 1072 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 = -19.6653679654 -19.6670141658 -19.6670141658 Force two-norm initial, final = 0.231361 7.75827e-09 Force max component initial, final = 0.227437 2.40931e-09 Final line search alpha, max atom move = 0.5 1.20465e-09 Iterations, force evaluations = 1072 2139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.644 | 15.644 | 15.644 | 0.0 | 97.08 Neigh | 0.13589 | 0.13589 | 0.13589 | 0.0 | 0.84 Comm | 0.093172 | 0.093172 | 0.093172 | 0.0 | 0.58 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.00 Modify | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.01 Other | | 0.2398 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134625 ave 134625 max 134625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134625 Ave neighs/atom = 1160.56 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 : 1388012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388012 -19.652783 -19.652783 17.234212 -1.6703424 0.98345639 52.389524 -19.652783 0 1388100 -19.654276 -19.654276 -1.3120792 0.77527322 -1.2613876 -3.4501233 -19.654276 0 1388200 -19.654305 -19.654305 -0.003511699 -0.062970617 -0.032253662 0.084689182 -19.654305 0 1388300 -19.654305 -19.654305 -0.0068536008 -0.0095821452 -0.0096645308 -0.0013141262 -19.654305 0 1388400 -19.654305 -19.654305 -0.00035373024 -0.00018898954 -0.00081369805 -5.8503139e-05 -19.654305 0 1388489 -19.654305 -19.654305 2.206446e-05 1.2719624e-05 -1.4385322e-06 5.4912288e-05 -19.654305 0 Loop time of 7.22396 on 1 procs for 477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6527833483 -19.6543054187 -19.6543054187 Force two-norm initial, final = 0.223947 3.2403e-07 Force max component initial, final = 0.220113 2.30702e-07 Final line search alpha, max atom move = 1 2.30702e-07 Iterations, force evaluations = 477 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9689 | 6.9689 | 6.9689 | 0.0 | 96.47 Neigh | 0.10339 | 0.10339 | 0.10339 | 0.0 | 1.43 Comm | 0.044157 | 0.044157 | 0.044157 | 0.0 | 0.61 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.00 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.01 Other | | 0.1069 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134540 ave 134540 max 134540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134540 Ave neighs/atom = 1159.83 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 : 1388489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388489 -19.64159 -19.64159 15.618856 -2.3663285 1.1278718 48.095026 -19.64159 0 1388500 -19.642566 -19.642566 -22.007551 -29.439323 -29.109901 -7.4734304 -19.642566 0 1388600 -19.642848 -19.642848 -0.37459251 -2.0075245 0.089376281 0.79437073 -19.642848 0 1388700 -19.642865 -19.642865 0.096314246 -0.009903083 0.077268495 0.22157733 -19.642865 0 1388800 -19.642866 -19.642866 0.014275141 0.016260637 -0.032945546 0.059510333 -19.642866 0 1388900 -19.642866 -19.642866 -0.00058082166 -0.0083349883 -0.0012288321 0.0078213554 -19.642866 0 1389000 -19.642866 -19.642866 -0.01324105 -0.013523932 -0.012582715 -0.013616502 -19.642866 0 1389100 -19.642866 -19.642866 0.0025484682 0.0036777185 -0.00013497411 0.0041026602 -19.642866 0 1389200 -19.642866 -19.642866 0.011175934 0.010107748 0.0089497315 0.014470322 -19.642866 0 1389300 -19.642866 -19.642866 0.00016551056 0.00016871747 0.00018671139 0.0001411028 -19.642866 0 1389400 -19.642866 -19.642866 6.4553533e-06 8.5005358e-06 1.7526564e-05 -6.6610396e-06 -19.642866 0 1389500 -19.642866 -19.642866 1.2124971e-08 3.7050621e-08 4.8501019e-08 -4.9176726e-08 -19.642866 0 1389600 -19.642866 -19.642866 2.7276683e-09 1.7576234e-09 4.1795219e-09 2.2458595e-09 -19.642866 0 1389664 -19.642866 -19.642866 -3.2306571e-11 -2.003092e-10 1.4843411e-10 -4.5044622e-11 -19.642866 0 Loop time of 17.6043 on 1 procs for 1175 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 = -19.6415903312 -19.6428659218 -19.6428659218 Force two-norm initial, final = 0.205765 1.55683e-12 Force max component initial, final = 0.202176 8.42521e-13 Final line search alpha, max atom move = 0.5 4.2126e-13 Iterations, force evaluations = 1175 2347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.153 | 17.153 | 17.153 | 0.0 | 97.43 Neigh | 0.087748 | 0.087748 | 0.087748 | 0.0 | 0.50 Comm | 0.099416 | 0.099416 | 0.099416 | 0.0 | 0.56 Output | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.00 Modify | 0.0013537 | 0.0013537 | 0.0013537 | 0.0 | 0.01 Other | | 0.2626 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134405 ave 134405 max 134405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134405 Ave neighs/atom = 1158.66 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389664 -19.646747 -19.646747 -4.8564819 -0.94610029 1.3567543 -14.9801 -19.646747 0 1389700 -19.646884 -19.646884 -0.15908735 -0.17177912 -0.060304628 -0.24517829 -19.646884 0 1389800 -19.646893 -19.646893 -0.078078235 0.08389775 -0.13237211 -0.18576034 -19.646893 0 1389900 -19.646893 -19.646893 0.012585036 0.001041697 0.066683724 -0.029970311 -19.646893 0 1390000 -19.646893 -19.646893 0.018929054 0.037012435 0.032401855 -0.012627129 -19.646893 0 1390100 -19.646893 -19.646893 0.0001366293 0.0010809369 -0.00087668979 0.00020564082 -19.646893 0 1390200 -19.646893 -19.646893 0.00041504571 -0.00036667767 0.00083423887 0.00077757592 -19.646893 0 1390215 -19.646893 -19.646893 -0.00030408737 -0.00033744842 -0.00030259041 -0.00027222328 -19.646893 0 Loop time of 8.25335 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6467467888 -19.6468926872 -19.6468926872 Force two-norm initial, final = 0.0643763 2.40899e-06 Force max component initial, final = 0.0630027 1.41899e-06 Final line search alpha, max atom move = 1 1.41899e-06 Iterations, force evaluations = 551 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0454 | 8.0454 | 8.0454 | 0.0 | 97.48 Neigh | 0.034398 | 0.034398 | 0.034398 | 0.0 | 0.42 Comm | 0.046875 | 0.046875 | 0.046875 | 0.0 | 0.57 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.01 Other | | 0.1259 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134426 ave 134426 max 134426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134426 Ave neighs/atom = 1158.84 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 : 1390215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390215 -19.635974 -19.635974 13.509483 -2.8598858 1.4458619 41.942474 -19.635974 0 1390300 -19.636935 -19.636935 -0.22256708 -0.018586598 -0.051830934 -0.5972837 -19.636935 0 1390400 -19.636953 -19.636953 0.29609057 -0.025480738 0.66675004 0.24700241 -19.636953 0 1390500 -19.636953 -19.636953 0.027435817 0.014888108 0.02706744 0.040351904 -19.636953 0 1390600 -19.636953 -19.636953 0.049372828 0.11525301 -0.016958319 0.049823794 -19.636953 0 1390700 -19.636953 -19.636953 0.00029267613 3.9636483e-05 -0.00049762674 0.0013360187 -19.636953 0 1390800 -19.636953 -19.636953 0.0013361717 0.0014248788 0.0059747501 -0.0033911137 -19.636953 0 1390900 -19.636953 -19.636953 4.2781743e-05 0.00021140398 -0.00011931962 3.626087e-05 -19.636953 0 1391000 -19.636953 -19.636953 4.5827068e-06 1.8783242e-05 -1.2240476e-05 7.2053545e-06 -19.636953 0 1391100 -19.636953 -19.636953 1.269906e-05 3.2396444e-05 -1.9416916e-06 7.6424284e-06 -19.636953 0 1391200 -19.636953 -19.636953 -2.6183146e-07 7.6164018e-07 2.1943267e-07 -1.7665672e-06 -19.636953 0 1391247 -19.636953 -19.636953 2.8618004e-07 7.7033599e-07 -2.5180696e-07 3.400111e-07 -19.636953 0 Loop time of 15.4779 on 1 procs for 1032 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6359744415 -19.6369534864 -19.6369534864 Force two-norm initial, final = 0.179708 4.46721e-09 Force max component initial, final = 0.176369 3.24091e-09 Final line search alpha, max atom move = 1 3.24091e-09 Iterations, force evaluations = 1032 2061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.056 | 15.056 | 15.056 | 0.0 | 97.28 Neigh | 0.095032 | 0.095032 | 0.095032 | 0.0 | 0.61 Comm | 0.089541 | 0.089541 | 0.089541 | 0.0 | 0.58 Output | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.00 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.01 Other | | 0.2355 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134362 ave 134362 max 134362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134362 Ave neighs/atom = 1158.29 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 : 1391247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391247 -19.627852 -19.627852 11.402684 -2.7921008 1.2938345 35.706318 -19.627852 0 1391300 -19.628527 -19.628527 -0.72174074 -0.89979907 0.96823892 -2.2336621 -19.628527 0 1391400 -19.628547 -19.628547 -0.11234717 1.4310957 -0.66607623 -1.1020609 -19.628547 0 1391500 -19.628567 -19.628567 0.033260449 0.064751149 -0.050869935 0.085900134 -19.628567 0 1391600 -19.628568 -19.628568 0.0020448355 -0.002514672 0.01646495 -0.0078157715 -19.628568 0 1391700 -19.628568 -19.628568 0.0091281059 0.0065597978 0.015378486 0.0054460338 -19.628568 0 1391800 -19.628568 -19.628568 0.0014019377 0.0015738919 0.0013365374 0.0012953839 -19.628568 0 1391900 -19.628568 -19.628568 0.00031129304 0.0023087142 -0.00067856826 -0.00069626679 -19.628568 0 1391949 -19.628568 -19.628568 -0.00016208668 -0.00019095708 0.00014034828 -0.00043565125 -19.628568 0 Loop time of 10.5487 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6278518115 -19.6285682445 -19.6285682445 Force two-norm initial, final = 0.153131 2.45188e-06 Force max component initial, final = 0.150212 1.83271e-06 Final line search alpha, max atom move = 1 1.83271e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.238 | 10.238 | 10.238 | 0.0 | 97.05 Neigh | 0.087551 | 0.087551 | 0.087551 | 0.0 | 0.83 Comm | 0.061993 | 0.061993 | 0.061993 | 0.0 | 0.59 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.01 Other | | 0.1606 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134386 ave 134386 max 134386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134386 Ave neighs/atom = 1158.5 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391949 -19.621272 -19.621272 9.2283748 -2.538188 1.0729675 29.150345 -19.621272 0 1392000 -19.621736 -19.621736 0.62123819 1.2869864 -1.8628351 2.4395633 -19.621736 0 1392100 -19.621757 -19.621757 0.0032120964 0.003523223 0.0041251646 0.0019879016 -19.621757 0 1392200 -19.621757 -19.621757 -0.035215873 -0.025701243 -0.028623066 -0.051323309 -19.621757 0 1392300 -19.621757 -19.621757 0.0032018976 0.0043942308 0.0044515682 0.0007598939 -19.621757 0 1392400 -19.621757 -19.621757 0.00076193948 -0.011014859 0.012241887 0.0010587902 -19.621757 0 1392500 -19.621757 -19.621757 0.0019611533 0.0026720765 0.00032709862 0.0028842847 -19.621757 0 1392600 -19.621757 -19.621757 -0.0045149741 -0.0028381882 -0.0051517354 -0.0055549989 -19.621757 0 1392700 -19.621757 -19.621757 -0.0061308756 -0.006715608 -0.0064954955 -0.0051815233 -19.621757 0 1392800 -19.621757 -19.621757 -4.7522737e-05 -2.1353338e-05 -0.00010565533 -1.5559539e-05 -19.621757 0 1392900 -19.621757 -19.621757 -1.3382213e-06 -3.8943198e-07 -3.1252671e-06 -4.9996479e-07 -19.621757 0 1393000 -19.621757 -19.621757 -7.4733268e-09 2.4377594e-08 -9.7720581e-08 5.0923007e-08 -19.621757 0 1393100 -19.621757 -19.621757 -4.7043592e-09 -8.4310983e-09 -5.2111416e-08 4.6429437e-08 -19.621757 0 1393200 -19.621757 -19.621757 9.0630798e-10 7.9301007e-09 -1.2359388e-09 -3.975238e-09 -19.621757 0 1393232 -19.621757 -19.621757 1.5270974e-09 1.6251936e-09 1.6141953e-09 1.3419034e-09 -19.621757 0 Loop time of 19.1706 on 1 procs for 1283 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6212723523 -19.621756972 -19.621756972 Force two-norm initial, final = 0.125129 1.11887e-11 Force max component initial, final = 0.122679 6.84203e-12 Final line search alpha, max atom move = 1 6.84203e-12 Iterations, force evaluations = 1283 2561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.689 | 18.689 | 18.689 | 0.0 | 97.49 Neigh | 0.076807 | 0.076807 | 0.076807 | 0.0 | 0.40 Comm | 0.10882 | 0.10882 | 0.10882 | 0.0 | 0.57 Output | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.00 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.01 Other | | 0.2944 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134342 ave 134342 max 134342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134342 Ave neighs/atom = 1158.12 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 : 1393232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393232 -19.616194 -19.616194 7.1224843 -2.0690748 0.82272521 22.613803 -19.616194 0 1393300 -19.616479 -19.616479 0.087852443 -0.33441618 -0.54118887 1.1391624 -19.616479 0 1393400 -19.616487 -19.616487 0.26796571 -0.051220757 0.091095137 0.76402276 -19.616487 0 1393500 -19.616488 -19.616488 -0.0082353451 0.0083651623 -0.18857312 0.15550192 -19.616488 0 1393600 -19.61649 -19.61649 0.070513115 0.06446449 -0.035144488 0.18221934 -19.61649 0 1393700 -19.616491 -19.616491 -0.034425202 0.062447266 0.033417403 -0.19914028 -19.616491 0 1393800 -19.616491 -19.616491 -0.015817743 0.042033173 -0.056373057 -0.033113344 -19.616491 0 1393900 -19.616491 -19.616491 -0.0097015527 -0.027549589 0.0041265084 -0.0056815772 -19.616491 0 1394000 -19.616491 -19.616491 -0.0090925869 -0.0022314492 -0.011448143 -0.013598168 -19.616491 0 1394100 -19.616491 -19.616491 0.00093540973 0.0013183191 -4.8458473e-05 0.0015363686 -19.616491 0 1394200 -19.616491 -19.616491 -7.7144676e-06 1.6675354e-06 -1.2760594e-05 -1.2050344e-05 -19.616491 0 1394294 -19.616491 -19.616491 -7.6424733e-10 1.9066289e-07 -2.8173084e-07 8.8775212e-08 -19.616491 0 Loop time of 15.8931 on 1 procs for 1062 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 = -19.6161935829 -19.6164908736 -19.6164908736 Force two-norm initial, final = 0.0971246 3.65765e-09 Force max component initial, final = 0.0952002 1.18631e-09 Final line search alpha, max atom move = 0.5 5.93155e-10 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.502 | 15.502 | 15.502 | 0.0 | 97.54 Neigh | 0.057338 | 0.057338 | 0.057338 | 0.0 | 0.36 Comm | 0.08891 | 0.08891 | 0.08891 | 0.0 | 0.56 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.01 Other | | 0.2433 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134381 ave 134381 max 134381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134381 Ave neighs/atom = 1158.46 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 : 1394294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394294 -19.612569 -19.612569 5.0544622 -1.5619221 0.60458648 16.120722 -19.612569 0 1394300 -19.612673 -19.612673 -3.52553 -4.898709 -5.0750792 -0.60280177 -19.612673 0 1394400 -19.612724 -19.612724 0.17412521 -0.012735739 0.47493908 0.060172301 -19.612724 0 1394500 -19.612725 -19.612725 -0.076289614 -0.05321565 -0.17594549 0.00029229729 -19.612725 0 1394600 -19.612726 -19.612726 -0.0014780981 -0.0040920258 -0.0022658395 0.001923571 -19.612726 0 1394700 -19.612726 -19.612726 0.0020068695 0.0036691936 0.00035316323 0.0019982518 -19.612726 0 1394800 -19.612726 -19.612726 -0.0017450855 -0.00072334651 -0.0012081504 -0.0033037596 -19.612726 0 1394900 -19.612726 -19.612726 -0.0001984871 -0.0007092833 7.977858e-05 3.4043411e-05 -19.612726 0 1395000 -19.612726 -19.612726 -0.00033539889 -0.00038247092 -0.0002841912 -0.00033953456 -19.612726 0 1395100 -19.612726 -19.612726 -4.181658e-06 2.1325206e-05 0.00025285714 -0.00028672732 -19.612726 0 1395138 -19.612726 -19.612726 -3.8439363e-07 -6.7334061e-07 6.956525e-06 -7.4363653e-06 -19.612726 0 Loop time of 12.6073 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6125689603 -19.6127257677 -19.6127257677 Force two-norm initial, final = 0.0693042 4.77652e-08 Force max component initial, final = 0.0678827 3.13138e-08 Final line search alpha, max atom move = 1 3.13138e-08 Iterations, force evaluations = 844 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.311 | 12.311 | 12.311 | 0.0 | 97.65 Neigh | 0.030505 | 0.030505 | 0.030505 | 0.0 | 0.24 Comm | 0.070517 | 0.070517 | 0.070517 | 0.0 | 0.56 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.01 Other | | 0.1935 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134321 ave 134321 max 134321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134321 Ave neighs/atom = 1157.94 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 : 1395138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395138 -19.610357 -19.610357 3.0754944 -0.95450026 0.3627118 9.8182717 -19.610357 0 1395200 -19.610418 -19.610418 0.069383605 0.16148254 0.048152909 -0.0014846365 -19.610418 0 1395300 -19.610419 -19.610419 0.072455046 0.046421486 0.081784228 0.089159424 -19.610419 0 1395400 -19.610419 -19.610419 0.080866353 0.11460383 0.064612195 0.063383032 -19.610419 0 1395500 -19.61042 -19.61042 0.5756637 0.76648017 0.6853807 0.27513024 -19.61042 0 1395600 -19.61042 -19.61042 0.070543117 0.030445057 0.086701398 0.094482896 -19.61042 0 1395700 -19.610421 -19.610421 0.054525337 0.061115203 0.019939204 0.082521605 -19.610421 0 1395800 -19.610421 -19.610421 -0.053305476 -0.090042019 -0.043631426 -0.026242984 -19.610421 0 1395900 -19.610421 -19.610421 -0.00089804056 0.0027991158 0.0043138497 -0.0098070872 -19.610421 0 1396000 -19.610421 -19.610421 -0.00033257145 -0.00027195619 -0.00038179805 -0.00034396012 -19.610421 0 1396100 -19.610421 -19.610421 -1.2540822e-06 -1.6351e-06 -1.7465182e-06 -3.806284e-07 -19.610421 0 1396175 -19.610421 -19.610421 1.4838245e-07 -1.0204378e-06 -6.6532356e-08 1.5321175e-06 -19.610421 0 Loop time of 15.4784 on 1 procs for 1037 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6103572862 -19.6104206507 -19.6104206507 Force two-norm initial, final = 0.0422592 7.85875e-09 Force max component initial, final = 0.0413514 6.45279e-09 Final line search alpha, max atom move = 1 6.45279e-09 Iterations, force evaluations = 1037 2073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.126 | 15.126 | 15.126 | 0.0 | 97.72 Neigh | 0.026784 | 0.026784 | 0.026784 | 0.0 | 0.17 Comm | 0.085504 | 0.085504 | 0.085504 | 0.0 | 0.55 Output | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.00 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.01 Other | | 0.2387 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134301 ave 134301 max 134301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134301 Ave neighs/atom = 1157.77 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 : 1396175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396175 -19.609533 -19.609533 1.1694118 -0.35659502 0.13005883 3.7347715 -19.609533 0 1396200 -19.609546 -19.609546 -0.076193435 -0.10702961 0.021079135 -0.14262983 -19.609546 0 1396300 -19.609547 -19.609547 0.058908884 0.041191542 -0.014250653 0.14978576 -19.609547 0 1396400 -19.609548 -19.609548 -0.030845822 -0.063324243 -0.066980713 0.037767488 -19.609548 0 1396500 -19.609548 -19.609548 -0.020241431 -0.003836514 0.044491255 -0.10137903 -19.609548 0 1396600 -19.609548 -19.609548 0.001293356 0.0049501404 -0.002036753 0.00096668062 -19.609548 0 1396700 -19.609548 -19.609548 2.6596084e-05 -0.0002125731 0.00059585569 -0.00030349433 -19.609548 0 1396752 -19.609548 -19.609548 -0.00027098648 -0.00072404033 -0.0014429342 0.0013540151 -19.609548 0 Loop time of 8.62751 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6095327709 -19.6095477066 -19.6095477066 Force two-norm initial, final = 0.0162271 9.04153e-06 Force max component initial, final = 0.0157314 6.07811e-06 Final line search alpha, max atom move = 1 6.07811e-06 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4274 | 8.4274 | 8.4274 | 0.0 | 97.68 Neigh | 0.018875 | 0.018875 | 0.018875 | 0.0 | 0.22 Comm | 0.048009 | 0.048009 | 0.048009 | 0.0 | 0.56 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.01 Other | | 0.1324 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134297 ave 134297 max 134297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134297 Ave neighs/atom = 1157.73 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 : 1396752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396752 -19.610085 -19.610085 -0.70950853 0.24049493 -0.10595159 -2.2630689 -19.610085 0 1396800 -19.610093 -19.610093 -0.12683451 -0.032577178 -0.047774264 -0.3001521 -19.610093 0 1396900 -19.610094 -19.610094 -0.082964084 -0.24249899 0.03618987 -0.042583131 -19.610094 0 1397000 -19.610094 -19.610094 -0.022388524 0.034112287 -0.10682097 0.0055431079 -19.610094 0 1397100 -19.610095 -19.610095 -0.031249296 -0.051138239 0.080729367 -0.12333902 -19.610095 0 1397200 -19.610095 -19.610095 0.00259802 -0.033829972 0.013697134 0.027926898 -19.610095 0 1397300 -19.610095 -19.610095 -0.00047128886 0.00073209125 -0.0007259155 -0.0014200423 -19.610095 0 1397400 -19.610095 -19.610095 -0.00032733205 -0.0042001056 0.0082099152 -0.0049918058 -19.610095 0 1397500 -19.610095 -19.610095 -0.00034904055 -0.00069666411 -0.00084248883 0.00049203128 -19.610095 0 1397600 -19.610095 -19.610095 0.00018267712 -6.4473833e-05 -8.9515387e-05 0.00070202059 -19.610095 0 1397673 -19.610095 -19.610095 0.00010607126 4.8707297e-06 -4.713858e-05 0.00036048164 -19.610095 0 Loop time of 13.7481 on 1 procs for 921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6100849924 -19.6100948176 -19.6100948176 Force two-norm initial, final = 0.0100232 1.55593e-06 Force max component initial, final = 0.00953282 1.51847e-06 Final line search alpha, max atom move = 1 1.51847e-06 Iterations, force evaluations = 921 1841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.456 | 13.456 | 13.456 | 0.0 | 97.87 Neigh | 0.0039561 | 0.0039561 | 0.0039561 | 0.0 | 0.03 Comm | 0.075114 | 0.075114 | 0.075114 | 0.0 | 0.55 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.00 Modify | 0.00097823 | 0.00097823 | 0.00097823 | 0.0 | 0.01 Other | | 0.2118 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134309 ave 134309 max 134309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134309 Ave neighs/atom = 1157.84 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1397673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397673 -19.612022 -19.612022 -2.5160998 0.80420476 -0.31119172 -8.0413123 -19.612022 0 1397700 -19.612064 -19.612064 -0.021026996 -0.13779449 0.026726227 0.047987271 -19.612064 0 1397800 -19.612068 -19.612068 0.057404994 -0.033724806 0.10629585 0.099643938 -19.612068 0 1397900 -19.612069 -19.612069 0.06160268 0.12527185 -0.027046372 0.086582558 -19.612069 0 1398000 -19.612069 -19.612069 0.0049176052 0.048976097 0.021745978 -0.05596926 -19.612069 0 1398100 -19.612069 -19.612069 -8.6213943e-05 0.0001792924 -0.00015626114 -0.00028167309 -19.612069 0 1398200 -19.612069 -19.612069 1.0746169e-06 -4.4918964e-05 9.171538e-06 3.8971277e-05 -19.612069 0 1398300 -19.612069 -19.612069 -1.6864826e-07 -2.919455e-07 1.0817487e-06 -1.295748e-06 -19.612069 0 1398400 -19.612069 -19.612069 -1.3618232e-08 -1.2027387e-08 -9.044254e-09 -1.9783054e-08 -19.612069 0 1398500 -19.612069 -19.612069 -6.0769765e-09 -1.263417e-08 -7.1628583e-09 1.5660991e-09 -19.612069 0 1398600 -19.612069 -19.612069 1.2213642e-09 1.2163465e-09 -9.3323332e-09 1.1780079e-08 -19.612069 0 1398700 -19.612069 -19.612069 3.5249467e-09 4.6940084e-09 1.3475041e-09 4.5333276e-09 -19.612069 0 1398800 -19.612069 -19.612069 4.2328463e-11 -7.0140127e-10 2.3812484e-10 5.9026182e-10 -19.612069 0 1398807 -19.612069 -19.612069 -4.8425371e-11 3.3786895e-11 1.9536203e-10 -3.7442504e-10 -19.612069 0 Loop time of 16.9128 on 1 procs for 1134 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6120222072 -19.612068903 -19.612068903 Force two-norm initial, final = 0.034638 2.54203e-12 Force max component initial, final = 0.0338718 1.57716e-12 Final line search alpha, max atom move = 1 1.57716e-12 Iterations, force evaluations = 1134 2265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.538 | 16.538 | 16.538 | 0.0 | 97.78 Neigh | 0.019266 | 0.019266 | 0.019266 | 0.0 | 0.11 Comm | 0.093523 | 0.093523 | 0.093523 | 0.0 | 0.55 Output | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.00 Modify | 0.00123 | 0.00123 | 0.00123 | 0.0 | 0.01 Other | | 0.2606 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134304 ave 134304 max 134304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134304 Ave neighs/atom = 1157.79 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 : 1398807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398807 -19.615369 -19.615369 -4.2956736 1.3335118 -0.52614376 -13.694389 -19.615369 0 1398900 -19.615493 -19.615493 0.18775852 0.08232349 0.048623324 0.43232875 -19.615493 0 1399000 -19.615494 -19.615494 0.058632918 0.090269811 0.10487195 -0.019243006 -19.615494 0 1399100 -19.615494 -19.615494 0.017506528 -0.0047176737 0.10263306 -0.0453958 -19.615494 0 1399200 -19.615494 -19.615494 -0.012162941 -0.010748912 -0.010840184 -0.014899728 -19.615494 0 1399300 -19.615495 -19.615495 -0.0011958817 0.00064897249 -0.003915552 -0.00032106551 -19.615495 0 1399400 -19.615495 -19.615495 -0.003030654 -0.0037984266 -0.0029484349 -0.0023451006 -19.615495 0 1399500 -19.615495 -19.615495 -0.0017940335 -0.00067857152 -0.0001150952 -0.0045884337 -19.615495 0 1399600 -19.615495 -19.615495 -0.0021710175 0.0012590712 -0.0037865099 -0.0039856138 -19.615495 0 1399700 -19.615495 -19.615495 -5.7509503e-05 -3.541667e-05 -4.4277764e-05 -9.2834076e-05 -19.615495 0 1399800 -19.615495 -19.615495 -1.4925119e-06 -3.9577777e-06 -8.6091639e-08 -4.3366627e-07 -19.615495 0 1399869 -19.615495 -19.615495 -2.946378e-09 8.1162067e-08 -7.6512737e-08 -1.3488464e-08 -19.615495 0 Loop time of 15.877 on 1 procs for 1062 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 = -19.6153694639 -19.6154945198 -19.6154945198 Force two-norm initial, final = 0.0588825 2.55946e-09 Force max component initial, final = 0.0576782 6.46139e-10 Final line search alpha, max atom move = 0.5 3.2307e-10 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.512 | 15.512 | 15.512 | 0.0 | 97.70 Neigh | 0.032543 | 0.032543 | 0.032543 | 0.0 | 0.20 Comm | 0.088115 | 0.088115 | 0.088115 | 0.0 | 0.55 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.01 Other | | 0.2424 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134275 ave 134275 max 134275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134275 Ave neighs/atom = 1157.54 Neighbor list builds = 17 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 : 1399869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399869 -19.620166 -19.620166 -6.034755 1.7871671 -0.70202544 -19.189407 -19.620166 0 1399900 -19.62039 -19.62039 -0.31274225 -1.5596944 1.676277 -1.0548093 -19.62039 0 1400000 -19.62041 -19.62041 -0.085700429 -0.20004132 0.076820323 -0.13388029 -19.62041 0 1400100 -19.62041 -19.62041 0.088522045 0.13734375 0.048094804 0.080127578 -19.62041 0 1400200 -19.62041 -19.62041 -0.0015340687 -0.0012094925 -0.0029428088 -0.0004499048 -19.62041 0 1400239 -19.62041 -19.62041 9.8868173e-07 1.1056718e-05 -7.9105966e-06 -1.800757e-07 -19.62041 0 Loop time of 5.56593 on 1 procs for 370 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 = -19.6201660013 -19.6204100956 -19.6204100956 Force two-norm initial, final = 0.0824387 9.66884e-07 Force max component initial, final = 0.0808085 2.26911e-07 Final line search alpha, max atom move = 0.5 1.13455e-07 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3895 | 5.3895 | 5.3895 | 0.0 | 96.83 Neigh | 0.057362 | 0.057362 | 0.057362 | 0.0 | 1.03 Comm | 0.033489 | 0.033489 | 0.033489 | 0.0 | 0.60 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.00 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.01 Other | | 0.08501 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134334 ave 134334 max 134334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134334 Ave neighs/atom = 1158.05 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 : 1400239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400239 -19.626458 -19.626458 -7.7718878 2.1215231 -0.89695907 -24.540228 -19.626458 0 1400300 -19.626846 -19.626846 -0.88161147 -0.94647981 -0.37194263 -1.326412 -19.626846 0 1400400 -19.62686 -19.62686 0.036638156 0.1032598 -0.04262598 0.049280651 -19.62686 0 1400500 -19.626861 -19.626861 0.028793574 0.056211941 0.052321057 -0.022152276 -19.626861 0 1400600 -19.626861 -19.626861 0.0031385123 0.013326772 -0.0051101508 0.001198916 -19.626861 0 1400700 -19.626861 -19.626861 0.00028821924 0.00051930936 0.00020477883 0.00014056953 -19.626861 0 1400800 -19.626861 -19.626861 4.5987122e-05 -0.00012089627 0.00011416942 0.00014468821 -19.626861 0 1400900 -19.626861 -19.626861 7.4573238e-05 0.00032312229 -1.581877e-05 -8.3583809e-05 -19.626861 0 1401000 -19.626861 -19.626861 -4.4591015e-05 -5.376474e-05 -5.1483475e-05 -2.852483e-05 -19.626861 0 1401100 -19.626861 -19.626861 2.4739214e-07 4.056924e-07 2.7115178e-07 6.5332242e-08 -19.626861 0 1401200 -19.626861 -19.626861 -4.0692524e-09 -2.5194319e-09 -4.1871692e-09 -5.5011563e-09 -19.626861 0 1401269 -19.626861 -19.626861 5.3783112e-11 4.9320068e-11 -6.1650995e-11 1.7368026e-10 -19.626861 0 Loop time of 15.4818 on 1 procs for 1030 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6264578396 -19.6268607916 -19.6268607916 Force two-norm initial, final = 0.105341 9.03599e-13 Force max component initial, final = 0.103317 7.31212e-13 Final line search alpha, max atom move = 1 7.31212e-13 Iterations, force evaluations = 1030 2059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.071 | 15.071 | 15.071 | 0.0 | 97.34 Neigh | 0.084452 | 0.084452 | 0.084452 | 0.0 | 0.55 Comm | 0.088354 | 0.088354 | 0.088354 | 0.0 | 0.57 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.01 Other | | 0.2368 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134422 ave 134422 max 134422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134422 Ave neighs/atom = 1158.81 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 : 1401269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401269 -19.634284 -19.634284 -9.4829712 2.3227548 -1.0886245 -29.683044 -19.634284 0 1401300 -19.63483 -19.63483 1.4585226 4.1266802 3.3154638 -3.0665762 -19.63483 0 1401400 -19.634882 -19.634882 -0.079637234 -0.044235979 -0.1040813 -0.090594427 -19.634882 0 1401500 -19.634882 -19.634882 -0.012242672 -0.066435698 0.019997201 0.0097104809 -19.634882 0 1401600 -19.634882 -19.634882 0.028422751 0.047022116 -0.0062485838 0.044494721 -19.634882 0 1401700 -19.634882 -19.634882 0.0067974609 0.00074214275 0.01324343 0.00640681 -19.634882 0 1401800 -19.634882 -19.634882 -0.0019536975 0.0030457965 -0.0083097421 -0.0005971469 -19.634882 0 1401895 -19.634882 -19.634882 0.00053852198 0.00088943591 0.00020438587 0.00052174415 -19.634882 0 Loop time of 9.41818 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6342840671 -19.6348820501 -19.6348820501 Force two-norm initial, final = 0.12731 4.44027e-06 Force max component initial, final = 0.12493 3.74191e-06 Final line search alpha, max atom move = 1 3.74191e-06 Iterations, force evaluations = 626 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1491 | 9.1491 | 9.1491 | 0.0 | 97.14 Neigh | 0.068845 | 0.068845 | 0.068845 | 0.0 | 0.73 Comm | 0.055028 | 0.055028 | 0.055028 | 0.0 | 0.58 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.01 Other | | 0.1443 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134411 ave 134411 max 134411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134411 Ave neighs/atom = 1158.72 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 : 1401895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401895 -19.64365 -19.64365 -11.075165 2.355098 -1.1971023 -34.383492 -19.64365 0 1401900 -19.644179 -19.644179 -10.082761 -3.0923747 -4.3916134 -22.764294 -19.644179 0 1402000 -19.644458 -19.644458 -0.19642298 -0.43003902 -0.36322529 0.20399537 -19.644458 0 1402100 -19.644468 -19.644468 -0.046541961 -0.10918227 -0.04732706 0.016883451 -19.644468 0 1402200 -19.644468 -19.644468 0.031894768 0.057135603 0.012177284 0.026371417 -19.644468 0 1402300 -19.644469 -19.644469 0.00055153799 -0.0032164017 0.0079536268 -0.0030826112 -19.644469 0 1402400 -19.644469 -19.644469 -0.0051046213 -0.012029784 -0.013553253 0.010269173 -19.644469 0 1402500 -19.644469 -19.644469 0.0074923482 0.0033537346 -0.0028446405 0.021967951 -19.644469 0 1402600 -19.644469 -19.644469 -3.1565782e-05 7.6539207e-06 -4.8032335e-05 -5.4318931e-05 -19.644469 0 1402700 -19.644469 -19.644469 -1.1268341e-05 0.00031422432 0.00017917154 -0.00052720088 -19.644469 0 1402800 -19.644469 -19.644469 0.0001474521 0.00028938854 0.00023409429 -8.1126529e-05 -19.644469 0 1402897 -19.644469 -19.644469 1.5595252e-07 -9.8750386e-07 -5.8023409e-07 2.0355955e-06 -19.644469 0 Loop time of 15.0572 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6436503355 -19.6444685907 -19.6444685907 Force two-norm initial, final = 0.14734 1.19005e-08 Force max component initial, final = 0.14466 8.56439e-09 Final line search alpha, max atom move = 1 8.56439e-09 Iterations, force evaluations = 1002 2001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.647 | 14.647 | 14.647 | 0.0 | 97.27 Neigh | 0.092333 | 0.092333 | 0.092333 | 0.0 | 0.61 Comm | 0.086886 | 0.086886 | 0.086886 | 0.0 | 0.58 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.00107 | 0.00107 | 0.00107 | 0.0 | 0.01 Other | | 0.23 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134435 ave 134435 max 134435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134435 Ave neighs/atom = 1158.92 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 : 1402897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402897 -19.654482 -19.654482 -12.512801 2.1395454 -1.2534069 -38.424542 -19.654482 0 1402900 -19.654545 -19.654545 3.3193306 -6.746667 -2.696467 19.401126 -19.654545 0 1403000 -19.655521 -19.655521 -0.10675148 -0.026509149 -0.27308242 -0.02066288 -19.655521 0 1403100 -19.655524 -19.655524 -0.020786884 -0.022199355 -0.033048517 -0.0071127789 -19.655524 0 1403200 -19.655525 -19.655525 -0.0078353943 -0.0043033986 -0.015167856 -0.0040349278 -19.655525 0 1403300 -19.655525 -19.655525 0.00022755819 -0.017656574 0.0039221238 0.014417125 -19.655525 0 1403400 -19.655525 -19.655525 0.00036061055 -0.0048825243 0.0029109993 0.0030533566 -19.655525 0 1403500 -19.655525 -19.655525 0.00048248892 0.00068906935 -0.00025135785 0.0010097553 -19.655525 0 1403600 -19.655525 -19.655525 4.3376565e-06 2.1603568e-05 2.450285e-05 -3.3093448e-05 -19.655525 0 1403604 -19.655525 -19.655525 5.2677134e-05 5.2302364e-05 5.2886776e-05 5.2842263e-05 -19.655525 0 Loop time of 10.6938 on 1 procs for 707 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 = -19.6544818092 -19.6555248253 -19.6555248253 Force two-norm initial, final = 0.164498 4.90463e-07 Force max component initial, final = 0.161593 2.22319e-07 Final line search alpha, max atom move = 0.5 1.1116e-07 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.366 | 10.366 | 10.366 | 0.0 | 96.93 Neigh | 0.10073 | 0.10073 | 0.10073 | 0.0 | 0.94 Comm | 0.063317 | 0.063317 | 0.063317 | 0.0 | 0.59 Output | 0.00036979 | 0.00036979 | 0.00036979 | 0.0 | 0.00 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.01 Other | | 0.1631 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134517 ave 134517 max 134517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134517 Ave neighs/atom = 1159.63 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 : 1403604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403604 -19.666553 -19.666553 -13.619139 1.6747273 -1.1995093 -41.332635 -19.666553 0 1403700 -19.66776 -19.66776 -0.50110269 -0.53899373 -0.37276484 -0.5915495 -19.66776 0 1403800 -19.667782 -19.667782 0.04023282 0.040375008 0.067944288 0.012379166 -19.667782 0 1403900 -19.667782 -19.667782 0.040600643 0.058889108 0.0046179101 0.058294912 -19.667782 0 1404000 -19.667782 -19.667782 0.0012065007 0.02787289 -0.013743085 -0.010510303 -19.667782 0 1404100 -19.667782 -19.667782 0.00023650887 0.00016218419 0.00029388598 0.00025345644 -19.667782 0 1404160 -19.667782 -19.667782 1.8987914e-05 8.914504e-05 -0.00010130668 6.9125377e-05 -19.667782 0 Loop time of 8.46357 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6665527292 -19.6677824254 -19.6677824254 Force two-norm initial, final = 0.176782 6.61579e-07 Force max component initial, final = 0.17374 4.25648e-07 Final line search alpha, max atom move = 1 4.25648e-07 Iterations, force evaluations = 556 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1547 | 8.1547 | 8.1547 | 0.0 | 96.35 Neigh | 0.12781 | 0.12781 | 0.12781 | 0.0 | 1.51 Comm | 0.05227 | 0.05227 | 0.05227 | 0.0 | 0.62 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.01 Other | | 0.128 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134599 ave 134599 max 134599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134599 Ave neighs/atom = 1160.34 Neighbor list builds = 66 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404160 -19.679363 -19.679363 -14.135648 0.89217511 -0.94786381 -42.351255 -19.679363 0 1404200 -19.680596 -19.680596 0.11865245 -0.2402289 -0.46392959 1.0601158 -19.680596 0 1404300 -19.680674 -19.680674 -0.16159121 -0.3008272 0.0052056576 -0.18915208 -19.680674 0 1404400 -19.680675 -19.680675 -0.081779471 0.19218722 -0.080666436 -0.35685919 -19.680675 0 1404500 -19.680676 -19.680676 0.032768413 0.010245638 0.05560062 0.032458981 -19.680676 0 1404600 -19.680676 -19.680676 0.021228776 0.022784585 0.019259174 0.021642569 -19.680676 0 1404700 -19.680676 -19.680676 0.0056084029 0.00030216215 0.005086641 0.011436406 -19.680676 0 1404800 -19.680676 -19.680676 0.0091065866 0.0092209806 0.0068347276 0.011264052 -19.680676 0 1404900 -19.680676 -19.680676 -0.0085746144 -0.0050490667 -0.006195553 -0.014479224 -19.680676 0 1405000 -19.680676 -19.680676 -0.0022630194 -0.002368247 -0.0023397495 -0.0020810616 -19.680676 0 1405100 -19.680676 -19.680676 -0.00050134064 -0.000796309 -0.00071095502 3.242107e-06 -19.680676 0 1405200 -19.680676 -19.680676 -0.00039199063 -0.00077657009 -0.0013019457 0.0009025439 -19.680676 0 1405300 -19.680676 -19.680676 9.1091002e-05 -1.2571972e-05 9.1670085e-05 0.00019417489 -19.680676 0 1405400 -19.680676 -19.680676 4.1507488e-05 2.2789864e-05 4.7835896e-05 5.3896704e-05 -19.680676 0 1405498 -19.680676 -19.680676 -1.0529817e-06 -1.3019232e-06 -2.3372745e-06 4.8025257e-07 -19.680676 0 Loop time of 21.8653 on 1 procs for 1338 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6793628079 -19.680675852 -19.680675852 Force two-norm initial, final = 0.180985 1.31383e-08 Force max component initial, final = 0.177931 9.81523e-09 Final line search alpha, max atom move = 1 9.81523e-09 Iterations, force evaluations = 1338 2673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.291 | 21.291 | 21.291 | 0.0 | 97.37 Neigh | 0.11972 | 0.11972 | 0.11972 | 0.0 | 0.55 Comm | 0.12668 | 0.12668 | 0.12668 | 0.0 | 0.58 Output | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.00 Modify | 0.0019238 | 0.0019238 | 0.0019238 | 0.0 | 0.01 Other | | 0.326 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134716 ave 134716 max 134716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134716 Ave neighs/atom = 1161.34 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 : 1405498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405498 -19.692002 -19.692002 -13.68422 -0.27737348 -0.38608423 -40.389203 -19.692002 0 1405500 -19.692056 -19.692056 -3.800576 -5.0649705 -5.1238613 -1.2128962 -19.692056 0 1405600 -19.693188 -19.693188 3.0155134 6.2512152 3.4918723 -0.69654748 -19.693188 0 1405700 -19.693214 -19.693214 -0.14007947 -0.035490911 -0.29784661 -0.086900876 -19.693214 0 1405800 -19.693215 -19.693215 0.0096348616 0.18715826 -0.061131076 -0.097122595 -19.693215 0 1405900 -19.693215 -19.693215 -0.0019666484 -0.0026355418 -0.001396752 -0.0018676515 -19.693215 0 1406000 -19.693215 -19.693215 -0.00018198479 1.2435796e-07 -0.00061842186 7.234312e-05 -19.693215 0 1406100 -19.693215 -19.693215 0.00035891432 -9.2321976e-05 0.00038516409 0.00078390083 -19.693215 0 1406200 -19.693215 -19.693215 2.0617864e-06 6.6930189e-06 -9.1567557e-07 4.0801587e-07 -19.693215 0 1406300 -19.693215 -19.693215 -1.4572189e-10 -3.2744198e-08 1.8714104e-08 1.3592928e-08 -19.693215 0 1406342 -19.693215 -19.693215 -2.9254539e-09 -9.851505e-09 -1.6510445e-09 2.7261878e-09 -19.693215 0 Loop time of 12.9802 on 1 procs for 844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6920023557 -19.6932152168 -19.6932152168 Force two-norm initial, final = 0.17253 5.9111e-11 Force max component initial, final = 0.169602 4.13439e-11 Final line search alpha, max atom move = 0.5 2.06719e-11 Iterations, force evaluations = 844 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.585 | 12.585 | 12.585 | 0.0 | 96.96 Neigh | 0.11819 | 0.11819 | 0.11819 | 0.0 | 0.91 Comm | 0.07686 | 0.07686 | 0.07686 | 0.0 | 0.59 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.01 Other | | 0.1983 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134713 ave 134713 max 134713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134713 Ave neighs/atom = 1161.32 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406342 -19.703064 -19.703064 -11.796665 -1.7330021 0.6051042 -34.262098 -19.703064 0 1406400 -19.703924 -19.703924 -0.10083994 -0.059182652 -0.053805637 -0.18953154 -19.703924 0 1406500 -19.703952 -19.703952 0.049136139 0.028884755 0.1647831 -0.046259441 -19.703952 0 1406600 -19.703954 -19.703954 -0.075580066 0.036253767 -0.17206248 -0.090931484 -19.703954 0 1406700 -19.703954 -19.703954 0.006013266 0.0075506025 0.0062180923 0.0042711031 -19.703954 0 1406800 -19.703954 -19.703954 -0.00015886474 2.9023074e-05 -0.00033780409 -0.00016781319 -19.703954 0 1406900 -19.703954 -19.703954 -0.00011142841 -0.00017829698 -3.6719784e-05 -0.00011926847 -19.703954 0 1407000 -19.703954 -19.703954 4.1832752e-05 7.8344799e-05 6.0289913e-05 -1.3136456e-05 -19.703954 0 1407049 -19.703954 -19.703954 3.4134727e-08 1.8574347e-08 -1.0671311e-09 8.4896965e-08 -19.703954 0 Loop time of 10.8394 on 1 procs for 707 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 = -19.7030640317 -19.7039540241 -19.7039540241 Force two-norm initial, final = 0.146588 1.6638e-08 Force max component initial, final = 0.143805 3.88303e-09 Final line search alpha, max atom move = 0.5 1.94152e-09 Iterations, force evaluations = 707 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.515 | 10.515 | 10.515 | 0.0 | 97.01 Neigh | 0.09483 | 0.09483 | 0.09483 | 0.0 | 0.87 Comm | 0.063603 | 0.063603 | 0.063603 | 0.0 | 0.59 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.01 Other | | 0.1649 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134729 ave 134729 max 134729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134729 Ave neighs/atom = 1161.46 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 : 1407049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407049 -19.710802 -19.710802 -8.1640227 -3.269256 2.076849 -23.299661 -19.710802 0 1407100 -19.711216 -19.711216 0.76634224 0.054342062 0.7287664 1.5159182 -19.711216 0 1407200 -19.711241 -19.711241 0.08902764 0.15555308 0.055584529 0.055945315 -19.711241 0 1407300 -19.711243 -19.711243 0.054281729 0.028730201 0.037503532 0.096611456 -19.711243 0 1407400 -19.711244 -19.711244 -0.006028158 -0.013805458 -0.015143635 0.010864619 -19.711244 0 1407500 -19.711244 -19.711244 0.003107535 -0.0068386106 0.0046821968 0.011479019 -19.711244 0 1407600 -19.711244 -19.711244 0.017734309 0.012274361 0.037519964 0.003408603 -19.711244 0 1407700 -19.711244 -19.711244 -0.00029284264 -0.00055394146 0.00054271439 -0.00086730086 -19.711244 0 1407771 -19.711244 -19.711244 -4.1005077e-07 6.692971e-05 -8.2454283e-05 1.4294421e-05 -19.711244 0 Loop time of 10.9914 on 1 procs for 722 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 = -19.7108018742 -19.711244498 -19.711244498 Force two-norm initial, final = 0.101013 1.02002e-06 Force max component initial, final = 0.0977553 3.45842e-07 Final line search alpha, max atom move = 0.5 1.72921e-07 Iterations, force evaluations = 722 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.658 | 10.658 | 10.658 | 0.0 | 96.97 Neigh | 0.10134 | 0.10134 | 0.10134 | 0.0 | 0.92 Comm | 0.064209 | 0.064209 | 0.064209 | 0.0 | 0.58 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.00081754 | 0.00081754 | 0.00081754 | 0.0 | 0.01 Other | | 0.1669 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134897 ave 134897 max 134897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134897 Ave neighs/atom = 1162.91 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 : 1407771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407771 -19.713753 -19.713753 -3.0787045 -4.7458878 3.8060302 -8.2962559 -19.713753 0 1407800 -19.713854 -19.713854 0.39007848 -0.38997886 0.56935428 0.99086001 -19.713854 0 1407900 -19.713865 -19.713865 0.05451704 0.29827437 0.08767692 -0.22240017 -19.713865 0 1408000 -19.713867 -19.713867 0.031592531 -0.068337711 0.088134792 0.074980511 -19.713867 0 1408100 -19.713868 -19.713868 -0.016300699 0.023056548 -0.090682736 0.01872409 -19.713868 0 1408200 -19.713868 -19.713868 -0.020024168 -0.010851095 0.010749103 -0.059970512 -19.713868 0 1408300 -19.713868 -19.713868 -0.00024732618 -0.0017447636 0.00037531001 0.00062747506 -19.713868 0 1408400 -19.713868 -19.713868 0.0015915052 0.00062275325 0.0024807317 0.0016710306 -19.713868 0 1408487 -19.713868 -19.713868 -0.00010833089 -1.2509331e-05 -0.00019674252 -0.00011574081 -19.713868 0 Loop time of 10.8015 on 1 procs for 716 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 = -19.7137534721 -19.7138684183 -19.7138684183 Force two-norm initial, final = 0.0443184 1.17072e-06 Force max component initial, final = 0.0347986 8.25092e-07 Final line search alpha, max atom move = 0.5 4.12546e-07 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.544 | 10.544 | 10.544 | 0.0 | 97.62 Neigh | 0.030719 | 0.030719 | 0.030719 | 0.0 | 0.28 Comm | 0.060466 | 0.060466 | 0.060466 | 0.0 | 0.56 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.01 Other | | 0.1652 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134913 ave 134913 max 134913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134913 Ave neighs/atom = 1163.04 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 : 1408487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408487 -19.711579 -19.711579 2.5589105 -5.7710263 5.466922 7.9808359 -19.711579 0 1408500 -19.711658 -19.711658 -0.31125768 -0.25939976 -0.26464411 -0.40972916 -19.711658 0 1408600 -19.711675 -19.711675 -0.038650315 -0.015169177 -0.071874021 -0.028907746 -19.711675 0 1408700 -19.711677 -19.711677 -0.040689429 -0.0053639462 -0.066071448 -0.050632893 -19.711677 0 1408800 -19.711677 -19.711677 -0.014836764 -0.052849555 -0.0097570855 0.018096347 -19.711677 0 1408900 -19.711677 -19.711677 -0.013466907 0.029486398 -0.032369735 -0.037517384 -19.711677 0 1409000 -19.711677 -19.711677 -0.0046779135 0.0049777916 -0.019046928 3.5396229e-05 -19.711677 0 1409100 -19.711677 -19.711677 -0.0004890181 -0.00040442767 -0.0004946987 -0.00056792793 -19.711677 0 1409200 -19.711677 -19.711677 -0.0013357582 3.444494e-05 0.00064891484 -0.0046906342 -19.711677 0 1409300 -19.711677 -19.711677 -0.00012917123 -0.00018119913 0.0001152222 -0.00032153677 -19.711677 0 1409306 -19.711677 -19.711677 -8.4936725e-05 -0.000142466 -0.00012554396 1.3199786e-05 -19.711677 0 Loop time of 12.3302 on 1 procs for 819 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7115789609 -19.7116774915 -19.7116774915 Force two-norm initial, final = 0.048241 1.00337e-06 Force max component initial, final = 0.0334724 5.97642e-07 Final line search alpha, max atom move = 1 5.97642e-07 Iterations, force evaluations = 819 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.055 | 12.055 | 12.055 | 0.0 | 97.77 Neigh | 0.018963 | 0.018963 | 0.018963 | 0.0 | 0.15 Comm | 0.067685 | 0.067685 | 0.067685 | 0.0 | 0.55 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.00 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.01 Other | | 0.1876 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134880 ave 134880 max 134880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134880 Ave neighs/atom = 1162.76 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 : 1409306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409306 -19.705329 -19.705329 7.3253147 -6.2896919 6.5777304 21.687906 -19.705329 0 1409400 -19.705654 -19.705654 0.30423013 -0.052118721 0.70359287 0.26121624 -19.705654 0 1409500 -19.70566 -19.70566 0.0098248884 0.21607845 -0.10594266 -0.080661124 -19.70566 0 1409600 -19.70566 -19.70566 0.049221893 0.03942009 0.15223923 -0.043993637 -19.70566 0 1409700 -19.70566 -19.70566 -0.0055219626 0.0036480694 -0.018809761 -0.0014041962 -19.70566 0 1409800 -19.70566 -19.70566 -0.0015823319 0.00024687272 -0.001116934 -0.0038769346 -19.70566 0 1409900 -19.70566 -19.70566 4.3134086e-06 0.00039814504 4.1559206e-05 -0.00042676402 -19.70566 0 1410000 -19.70566 -19.70566 2.4654426e-05 4.0830666e-05 4.8885293e-05 -1.5752682e-05 -19.70566 0 1410033 -19.70566 -19.70566 -1.521787e-07 1.2083423e-07 -6.6243968e-07 8.5069361e-08 -19.70566 0 Loop time of 10.9406 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7053291839 -19.7056603859 -19.7056603859 Force two-norm initial, final = 0.100333 3.71742e-08 Force max component initial, final = 0.0909678 8.64398e-09 Final line search alpha, max atom move = 0.5 4.32199e-09 Iterations, force evaluations = 727 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.661 | 10.661 | 10.661 | 0.0 | 97.44 Neigh | 0.050361 | 0.050361 | 0.050361 | 0.0 | 0.46 Comm | 0.061889 | 0.061889 | 0.061889 | 0.0 | 0.57 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.01 Other | | 0.1664 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134832 ave 134832 max 134832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134832 Ave neighs/atom = 1162.34 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 : 1410033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410033 -19.696793 -19.696793 10.360067 -6.327039 6.9543734 30.452865 -19.696793 0 1410100 -19.697357 -19.697357 4.4632145 1.9025642 3.7387605 7.7483188 -19.697357 0 1410200 -19.697377 -19.697377 -0.065512309 -0.10233237 -0.10539168 0.011187129 -19.697377 0 1410300 -19.697377 -19.697377 0.086028039 0.0650059 0.062609571 0.13046865 -19.697377 0 1410400 -19.697377 -19.697377 0.025155479 -0.076314021 0.069964007 0.08181645 -19.697377 0 1410500 -19.697378 -19.697378 0.018127708 -0.001225712 0.020489816 0.035119019 -19.697378 0 1410600 -19.697378 -19.697378 0.038818032 0.043365099 0.016486439 0.056602557 -19.697378 0 1410700 -19.697378 -19.697378 0.0068173578 0.0097759074 0.0093718464 0.0013043195 -19.697378 0 1410800 -19.697378 -19.697378 0.00072797073 0.0023145674 -0.0022531452 0.00212249 -19.697378 0 1410900 -19.697378 -19.697378 -0.00046734645 7.8788684e-05 0.00045580053 -0.0019366286 -19.697378 0 1411000 -19.697378 -19.697378 0.0011316673 -0.0007166359 0.0021798327 0.0019318051 -19.697378 0 1411096 -19.697378 -19.697378 -1.1473711e-06 -4.2992909e-07 -4.6436246e-06 1.6314405e-06 -19.697378 0 Loop time of 16.0133 on 1 procs for 1063 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 = -19.6967930894 -19.6973776335 -19.6973776335 Force two-norm initial, final = 0.135947 3.00269e-07 Force max component initial, final = 0.127758 7.65488e-08 Final line search alpha, max atom move = 0.5 3.82744e-08 Iterations, force evaluations = 1063 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.581 | 15.581 | 15.581 | 0.0 | 97.30 Neigh | 0.095655 | 0.095655 | 0.095655 | 0.0 | 0.60 Comm | 0.091792 | 0.091792 | 0.091792 | 0.0 | 0.57 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.01 Other | | 0.2436 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134802 ave 134802 max 134802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134802 Ave neighs/atom = 1162.09 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411096 -19.687612 -19.687612 11.54688 -5.9756027 6.6613288 33.954914 -19.687612 0 1411100 -19.687689 -19.687689 -14.344846 -23.344272 -24.805221 5.1149545 -19.687689 0 1411200 -19.688307 -19.688307 -1.2652063 -1.5122512 -1.8228315 -0.46053618 -19.688307 0 1411300 -19.688311 -19.688311 -0.064414414 -0.3085785 -0.056360955 0.17169622 -19.688311 0 1411400 -19.688311 -19.688311 -0.024601161 0.071025291 -0.13800202 -0.0068267571 -19.688311 0 1411500 -19.688312 -19.688312 -0.042672113 -0.0010793576 -0.078734483 -0.048202499 -19.688312 0 1411600 -19.688312 -19.688312 0.0026007101 0.00097959778 0.004265749 0.0025567833 -19.688312 0 1411700 -19.688312 -19.688312 -2.6105239e-05 5.7825575e-06 -5.7163649e-05 -2.6934626e-05 -19.688312 0 1411800 -19.688312 -19.688312 -9.7860302e-08 1.4123461e-05 1.4275408e-05 -2.869245e-05 -19.688312 0 1411802 -19.688312 -19.688312 -3.9266746e-09 -5.4714737e-07 -5.7392575e-07 1.1092931e-06 -19.688312 0 Loop time of 10.677 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.687612325 -19.6883118712 -19.6883118712 Force two-norm initial, final = 0.14981 2.99455e-08 Force max component initial, final = 0.142492 6.19043e-09 Final line search alpha, max atom move = 0.5 3.09522e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.367 | 10.367 | 10.367 | 0.0 | 97.10 Neigh | 0.084263 | 0.084263 | 0.084263 | 0.0 | 0.79 Comm | 0.06173 | 0.06173 | 0.06173 | 0.0 | 0.58 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.01 Other | | 0.1625 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134760 ave 134760 max 134760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134760 Ave neighs/atom = 1161.72 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 : 1411802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411802 -19.678878 -19.678878 11.281182 -5.3674529 5.94737 33.263628 -19.678878 0 1411900 -19.679536 -19.679536 0.15023438 1.0108257 -0.039022175 -0.52110042 -19.679536 0 1412000 -19.679541 -19.679541 -0.0021559424 0.1630833 -0.11513372 -0.0544174 -19.679541 0 1412100 -19.679541 -19.679541 -0.018453353 -0.089021293 0.025558431 0.0081028022 -19.679541 0 1412200 -19.679541 -19.679541 0.00073751791 0.0020568572 0.0037926439 -0.0036369473 -19.679541 0 1412300 -19.679541 -19.679541 -0.00025639219 -0.0003323398 -0.00027773522 -0.00015910156 -19.679541 0 1412400 -19.679541 -19.679541 1.590828e-05 -3.9535829e-06 3.204285e-05 1.9635574e-05 -19.679541 0 1412500 -19.679541 -19.679541 7.4193951e-09 -8.0581195e-08 1.4108044e-07 -3.8241064e-08 -19.679541 0 1412515 -19.679541 -19.679541 2.6978047e-09 1.23936e-08 -1.0014907e-08 5.7147215e-09 -19.679541 0 Loop time of 10.8635 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6788783609 -19.6795414674 -19.6795414674 Force two-norm initial, final = 0.146006 4.55208e-10 Force max component initial, final = 0.139638 9.87502e-11 Final line search alpha, max atom move = 0.5 4.93751e-11 Iterations, force evaluations = 713 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.537 | 10.537 | 10.537 | 0.0 | 96.99 Neigh | 0.096058 | 0.096058 | 0.096058 | 0.0 | 0.88 Comm | 0.064176 | 0.064176 | 0.064176 | 0.0 | 0.59 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.01 Other | | 0.1651 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134708 ave 134708 max 134708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134708 Ave neighs/atom = 1161.28 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 : 1412515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412515 -19.6712 -19.6712 10.058389 -4.6274355 4.9966743 29.805928 -19.6712 0 1412600 -19.67173 -19.67173 0.52179908 0.30602518 1.1254933 0.13387876 -19.67173 0 1412700 -19.671734 -19.671734 0.073025712 0.13036118 0.062009285 0.026706672 -19.671734 0 1412800 -19.671734 -19.671734 -0.0077349593 -0.0096778084 -0.018832575 0.0053055059 -19.671734 0 1412900 -19.671734 -19.671734 -0.0034552588 -0.010585787 -0.0033121694 0.0035321799 -19.671734 0 1413000 -19.671734 -19.671734 -0.004019996 -0.0083022644 -0.012748082 0.0089903589 -19.671734 0 1413079 -19.671734 -19.671734 -0.0017020638 0.00012103029 -0.0020075084 -0.0032197131 -19.671734 0 Loop time of 8.47596 on 1 procs for 564 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6712002895 -19.6717340716 -19.6717340716 Force two-norm initial, final = 0.130505 1.60272e-05 Force max component initial, final = 0.125165 1.35202e-05 Final line search alpha, max atom move = 1 1.35202e-05 Iterations, force evaluations = 564 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2562 | 8.2562 | 8.2562 | 0.0 | 97.41 Neigh | 0.041994 | 0.041994 | 0.041994 | 0.0 | 0.50 Comm | 0.048363 | 0.048363 | 0.048363 | 0.0 | 0.57 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.01 Other | | 0.1287 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134669 ave 134669 max 134669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134669 Ave neighs/atom = 1160.94 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 : 1413079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413079 -19.66488 -19.66488 8.3657084 -3.7548374 3.9845106 24.867452 -19.66488 0 1413100 -19.665212 -19.665212 -0.10748594 1.889198 0.41645948 -2.6281153 -19.665212 0 1413200 -19.665254 -19.665254 -0.11462731 -0.19940252 -0.16349948 0.019020057 -19.665254 0 1413300 -19.665254 -19.665254 -0.015835278 -0.048934865 0.0037585007 -0.0023294697 -19.665254 0 1413400 -19.665254 -19.665254 -0.012067949 -0.017250626 -0.0050927414 -0.013860481 -19.665254 0 1413500 -19.665254 -19.665254 -0.0038455117 -0.0061374242 -0.0041804011 -0.0012187099 -19.665254 0 1413600 -19.665254 -19.665254 1.6350705e-07 -5.7284213e-05 8.0102756e-06 4.9764458e-05 -19.665254 0 1413700 -19.665254 -19.665254 3.0547962e-07 3.7351407e-06 -6.0606234e-06 3.2419216e-06 -19.665254 0 1413800 -19.665254 -19.665254 -4.7484455e-09 -2.366785e-08 -4.5191564e-09 1.394167e-08 -19.665254 0 1413864 -19.665254 -19.665254 -1.5993174e-08 -9.1380797e-09 -1.6882102e-09 -3.7153232e-08 -19.665254 0 Loop time of 11.8076 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6648797422 -19.6652543426 -19.6652543426 Force two-norm initial, final = 0.108709 1.73639e-10 Force max component initial, final = 0.104459 1.56063e-10 Final line search alpha, max atom move = 1 1.56063e-10 Iterations, force evaluations = 785 1567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.493 | 11.493 | 11.493 | 0.0 | 97.34 Neigh | 0.06508 | 0.06508 | 0.06508 | 0.0 | 0.55 Comm | 0.067413 | 0.067413 | 0.067413 | 0.0 | 0.57 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.01 Other | | 0.1806 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134612 ave 134612 max 134612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134612 Ave neighs/atom = 1160.45 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413864 -19.660056 -19.660056 6.4137646 -2.8293683 2.9707737 19.099888 -19.660056 0 1413900 -19.660268 -19.660268 -0.0010402947 -0.066997565 0.0038153068 0.060061374 -19.660268 0 1414000 -19.66028 -19.66028 -0.062234035 -0.41323503 0.087304161 0.13922876 -19.66028 0 1414100 -19.660282 -19.660282 0.023444821 -0.09748672 0.12927717 0.038544008 -19.660282 0 1414200 -19.660282 -19.660282 0.0071718465 0.020729434 0.016639061 -0.015852956 -19.660282 0 1414300 -19.660282 -19.660282 -0.009946989 -9.6802302e-05 -0.0018773211 -0.027866844 -19.660282 0 1414400 -19.660282 -19.660282 -0.0057090741 -0.0085390856 -0.006822219 -0.0017659179 -19.660282 0 1414488 -19.660282 -19.660282 -6.3034473e-05 -0.00011951005 -0.0001064082 3.6814832e-05 -19.660282 0 Loop time of 9.36709 on 1 procs for 624 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6600564695 -19.6602821779 -19.6602821779 Force two-norm initial, final = 0.083429 7.70918e-07 Force max component initial, final = 0.0802524 5.0227e-07 Final line search alpha, max atom move = 1 5.0227e-07 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1409 | 9.1409 | 9.1409 | 0.0 | 97.59 Neigh | 0.030241 | 0.030241 | 0.030241 | 0.0 | 0.32 Comm | 0.05253 | 0.05253 | 0.05253 | 0.0 | 0.56 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.01 Other | | 0.1425 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134594 ave 134594 max 134594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134594 Ave neighs/atom = 1160.29 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 : 1414488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414488 -19.656784 -19.656784 4.3447243 -1.9053954 1.9702512 12.969317 -19.656784 0 1414500 -19.656871 -19.656871 -1.2786804 -0.73970091 -1.307416 -1.7889243 -19.656871 0 1414600 -19.656893 -19.656893 0.042292107 -0.27421288 0.66387848 -0.26278928 -19.656893 0 1414700 -19.656893 -19.656893 -0.017382593 -0.014907591 -0.041946263 0.0047060766 -19.656893 0 1414800 -19.656893 -19.656893 -0.0097359207 0.0072211558 -0.025144243 -0.011284674 -19.656893 0 1414900 -19.656893 -19.656893 0.003861356 0.016075363 0.006373328 -0.010864623 -19.656893 0 1415000 -19.656893 -19.656893 0.0011304428 0.0022759511 0.004233146 -0.0031177688 -19.656893 0 1415100 -19.656893 -19.656893 0.00040512354 0.0031513413 0.0010399077 -0.0029758784 -19.656893 0 1415197 -19.656893 -19.656893 6.9842536e-05 0.00031072591 -0.00017250635 7.1308046e-05 -19.656893 0 Loop time of 10.6211 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6567837473 -19.656893127 -19.656893127 Force two-norm initial, final = 0.0566507 1.58424e-06 Force max component initial, final = 0.0545047 1.30607e-06 Final line search alpha, max atom move = 1 1.30607e-06 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.375 | 10.375 | 10.375 | 0.0 | 97.68 Neigh | 0.023124 | 0.023124 | 0.023124 | 0.0 | 0.22 Comm | 0.059108 | 0.059108 | 0.059108 | 0.0 | 0.56 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.01 Other | | 0.1633 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14248 ave 14248 max 14248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134517 ave 134517 max 134517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134517 Ave neighs/atom = 1159.63 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 : 1415197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415197 -19.655079 -19.655079 2.2419213 -1.0074327 1.0099443 6.7232522 -19.655079 0 1415200 -19.655082 -19.655082 1.586063 0.93268725 0.66482707 3.1606748 -19.655082 0 1415300 -19.655114 -19.655114 -0.1038252 -0.061967401 -0.18138983 -0.068118358 -19.655114 0 1415400 -19.655114 -19.655114 -0.098527754 -0.18188809 0.0095261829 -0.12322135 -19.655114 0 1415500 -19.655114 -19.655114 -0.0071364438 -0.042090491 0.06914463 -0.048463471 -19.655114 0 1415600 -19.655115 -19.655115 -0.0022471555 0.0019369891 -0.016643742 0.0079652864 -19.655115 0 1415700 -19.655115 -19.655115 -4.768725e-05 -5.7496492e-05 -0.00011039432 2.4829066e-05 -19.655115 0 1415800 -19.655115 -19.655115 -1.2821411e-06 8.6866822e-07 2.1349313e-06 -6.8500227e-06 -19.655115 0 1415900 -19.655115 -19.655115 5.0949582e-09 1.0215512e-07 -5.6038774e-08 -3.0831468e-08 -19.655115 0 1415903 -19.655115 -19.655115 4.180319e-09 5.6232277e-09 6.3970673e-09 5.2066202e-10 -19.655115 0 Loop time of 10.5572 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6550794945 -19.6551149271 -19.6551149271 Force two-norm initial, final = 0.0294673 1.75209e-09 Force max component initial, final = 0.0282591 4.90052e-10 Final line search alpha, max atom move = 0.5 2.45026e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.324 | 10.324 | 10.324 | 0.0 | 97.79 Neigh | 0.011653 | 0.011653 | 0.011653 | 0.0 | 0.11 Comm | 0.058022 | 0.058022 | 0.058022 | 0.0 | 0.55 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.01 Other | | 0.1624 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134522 ave 134522 max 134522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134522 Ave neighs/atom = 1159.67 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 : 1415903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415903 -19.654948 -19.654948 0.24911052 -0.030590216 0.10714167 0.67078011 -19.654948 0 1416000 -19.654955 -19.654955 0.030845872 0.010737862 0.017753173 0.064046582 -19.654955 0 1416100 -19.654955 -19.654955 0.026046803 0.044363039 0.041276304 -0.0074989362 -19.654955 0 1416200 -19.654955 -19.654955 -0.0048728216 -0.0021039427 -0.010835851 -0.0016786706 -19.654955 0 1416300 -19.654955 -19.654955 -0.055315123 -0.040538747 -0.078811326 -0.046595296 -19.654955 0 1416400 -19.654955 -19.654955 0.0042565343 0.010429284 -0.014232642 0.016572961 -19.654955 0 1416500 -19.654955 -19.654955 0.00045905052 0.00032212527 0.00092810207 0.00012692423 -19.654955 0 1416600 -19.654955 -19.654955 -5.1059965e-05 -0.00010668401 0.00012190225 -0.00016839813 -19.654955 0 1416609 -19.654955 -19.654955 -2.6740225e-08 -1.5396506e-07 7.6065083e-08 -2.3206927e-09 -19.654955 0 Loop time of 10.5155 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6549475909 -19.6549551969 -19.6549551969 Force two-norm initial, final = 0.00390146 1.31332e-07 Force max component initial, final = 0.00281963 2.81738e-08 Final line search alpha, max atom move = 0.5 1.40869e-08 Iterations, force evaluations = 706 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.292 | 10.292 | 10.292 | 0.0 | 97.88 Neigh | 0.003773 | 0.003773 | 0.003773 | 0.0 | 0.04 Comm | 0.057462 | 0.057462 | 0.057462 | 0.0 | 0.55 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.01 Other | | 0.1608 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134541 ave 134541 max 134541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134541 Ave neighs/atom = 1159.84 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 : 1416609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416609 -19.656388 -19.656388 -1.7714433 0.81345923 -0.779876 -5.347913 -19.656388 0 1416700 -19.656414 -19.656414 -0.31658545 -0.59485185 -0.32575324 -0.029151281 -19.656414 0 1416800 -19.656414 -19.656414 -0.011451985 -0.0029190778 0.015083543 -0.04652042 -19.656414 0 1416900 -19.656414 -19.656414 -0.0066500543 0.018136467 0.00098257607 -0.039069206 -19.656414 0 1417000 -19.656414 -19.656414 0.0040768621 0.0077423161 -0.019937183 0.024425453 -19.656414 0 1417100 -19.656414 -19.656414 -0.014648485 -0.015499851 -0.013126256 -0.015319349 -19.656414 0 1417200 -19.656414 -19.656414 -0.00011045008 -0.001404781 0.0014013196 -0.00032788894 -19.656414 0 1417300 -19.656414 -19.656414 8.971221e-05 -4.0138737e-05 0.00016215315 0.00014712222 -19.656414 0 1417352 -19.656414 -19.656414 -0.00055376174 -0.00066351057 -0.00064320396 -0.0003545707 -19.656414 0 Loop time of 11.1031 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6563884453 -19.656414003 -19.656414003 Force two-norm initial, final = 0.023469 4.17274e-06 Force max component initial, final = 0.0224802 2.7889e-06 Final line search alpha, max atom move = 1 2.7889e-06 Iterations, force evaluations = 743 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.856 | 10.856 | 10.856 | 0.0 | 97.77 Neigh | 0.01567 | 0.01567 | 0.01567 | 0.0 | 0.14 Comm | 0.060986 | 0.060986 | 0.060986 | 0.0 | 0.55 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.01 Other | | 0.1699 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134552 ave 134552 max 134552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134552 Ave neighs/atom = 1159.93 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 : 1417352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417352 -19.6594 -19.6594 -3.7192257 1.64138 -1.6726073 -11.12645 -19.6594 0 1417400 -19.659482 -19.659482 -0.052760254 0.88500763 -0.30789253 -0.73539585 -19.659482 0 1417500 -19.659488 -19.659488 -0.092152764 -0.18028725 -0.15874721 0.062576175 -19.659488 0 1417600 -19.659488 -19.659488 -0.042584394 -0.092117468 -0.083589673 0.047953958 -19.659488 0 1417700 -19.659488 -19.659488 -0.029130123 -0.067264113 -0.068089771 0.047963515 -19.659488 0 1417800 -19.659488 -19.659488 0.017746835 0.015887737 0.048762987 -0.011410219 -19.659488 0 1417900 -19.659488 -19.659488 -0.013984474 -0.017051847 -0.0094440531 -0.015457521 -19.659488 0 1418000 -19.659488 -19.659488 0.002479635 -0.0055478775 0.0020233494 0.010963433 -19.659488 0 1418100 -19.659488 -19.659488 -0.00033038592 -0.005530097 -0.0077162968 0.012255236 -19.659488 0 1418200 -19.659488 -19.659488 0.00027583668 0.00012369004 0.00033263755 0.00037118244 -19.659488 0 1418300 -19.659488 -19.659488 -9.3685865e-05 -2.8130946e-05 2.8376898e-05 -0.00028130355 -19.659488 0 1418400 -19.659488 -19.659488 -6.7044846e-06 1.1338112e-05 -9.4316944e-05 6.2865378e-05 -19.659488 0 1418409 -19.659488 -19.659488 6.4413255e-09 -1.1698979e-07 1.588487e-07 -2.2534935e-08 -19.659488 0 Loop time of 15.7735 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6594001861 -19.659487804 -19.659487804 Force two-norm initial, final = 0.0486005 3.0019e-08 Force max component initial, final = 0.0467676 7.98129e-09 Final line search alpha, max atom move = 0.5 3.99065e-09 Iterations, force evaluations = 1057 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.413 | 15.413 | 15.413 | 0.0 | 97.71 Neigh | 0.029982 | 0.029982 | 0.029982 | 0.0 | 0.19 Comm | 0.087386 | 0.087386 | 0.087386 | 0.0 | 0.55 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.00 Modify | 0.0010929 | 0.0010929 | 0.0010929 | 0.0 | 0.01 Other | | 0.2421 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134559 ave 134559 max 134559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134559 Ave neighs/atom = 1159.99 Neighbor list builds = 15 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 : 1418409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418409 -19.663965 -19.663965 -5.5165499 2.4725 -2.5030232 -16.519127 -19.663965 0 1418500 -19.664149 -19.664149 -0.032466258 -0.02020032 -0.052370349 -0.024828105 -19.664149 0 1418600 -19.664153 -19.664153 -0.0022445553 0.0025187131 0.00063865703 -0.009891036 -19.664153 0 1418700 -19.664153 -19.664153 0.0052665159 0.018099428 -0.014593142 0.012293262 -19.664153 0 1418800 -19.664153 -19.664153 0.0080310285 0.0066553386 -0.006962769 0.024400516 -19.664153 0 1418900 -19.664153 -19.664153 -0.0013780795 -0.0017692263 -0.0013037882 -0.0010612239 -19.664153 0 1419000 -19.664153 -19.664153 0.00061362861 0.00071462305 0.00087221826 0.00025404453 -19.664153 0 1419100 -19.664153 -19.664153 0.0011743975 0.0033164719 0.00047055093 -0.00026383028 -19.664153 0 1419200 -19.664153 -19.664153 4.143816e-05 4.8170615e-05 3.2376926e-05 4.3766938e-05 -19.664153 0 1419300 -19.664153 -19.664153 3.8807142e-05 6.6953242e-05 1.0398641e-05 3.9069541e-05 -19.664153 0 1419400 -19.664153 -19.664153 6.1761943e-06 9.1366888e-07 1.1560848e-05 6.0540659e-06 -19.664153 0 1419466 -19.664153 -19.664153 8.6958303e-09 -1.1443976e-06 -1.0201737e-06 2.1906588e-06 -19.664153 0 Loop time of 15.8563 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6639648161 -19.6641534768 -19.6641534768 Force two-norm initial, final = 0.072141 1.36669e-08 Force max component initial, final = 0.0694256 9.20688e-09 Final line search alpha, max atom move = 0.5 4.60344e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.458 | 15.458 | 15.458 | 0.0 | 97.49 Neigh | 0.064828 | 0.064828 | 0.064828 | 0.0 | 0.41 Comm | 0.08955 | 0.08955 | 0.08955 | 0.0 | 0.56 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.01 Other | | 0.2424 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134594 ave 134594 max 134594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134594 Ave neighs/atom = 1160.29 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 : 1419466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419466 -19.670027 -19.670027 -7.2237239 3.2160185 -3.3481259 -21.539064 -19.670027 0 1419500 -19.670322 -19.670322 -0.01274046 0.081185796 0.26869632 -0.3881035 -19.670322 0 1419600 -19.670339 -19.670339 -0.12914725 0.36469884 -0.047467561 -0.70467302 -19.670339 0 1419700 -19.670343 -19.670343 0.23051806 0.045371662 0.44232803 0.2038545 -19.670343 0 1419800 -19.670345 -19.670345 -0.14640586 -0.27947906 -0.31364022 0.1539017 -19.670345 0 1419900 -19.670347 -19.670347 0.00019760685 0.0066938416 -0.0038014031 -0.002299618 -19.670347 0 1420000 -19.670347 -19.670347 0.0021104038 0.0038513274 0.0028442531 -0.00036436921 -19.670347 0 1420100 -19.670347 -19.670347 5.1192835e-07 9.5384054e-06 -9.8128606e-06 1.8102402e-06 -19.670347 0 1420200 -19.670347 -19.670347 -1.3738673e-06 1.2895933e-05 -2.2436377e-05 5.418842e-06 -19.670347 0 1420300 -19.670347 -19.670347 3.825245e-07 2.3044541e-07 5.6277907e-07 3.5434903e-07 -19.670347 0 1420400 -19.670347 -19.670347 1.7669029e-09 -1.4515167e-08 1.2755851e-08 7.0600252e-09 -19.670347 0 1420441 -19.670347 -19.670347 -7.172504e-10 1.2122172e-08 -1.1215006e-09 -1.3152423e-08 -19.670347 0 Loop time of 14.6575 on 1 procs for 975 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6700267625 -19.6703469867 -19.6703469867 Force two-norm initial, final = 0.0940751 7.60402e-11 Force max component initial, final = 0.0905056 5.52666e-11 Final line search alpha, max atom move = 1 5.52666e-11 Iterations, force evaluations = 975 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.264 | 14.264 | 14.264 | 0.0 | 97.31 Neigh | 0.083837 | 0.083837 | 0.083837 | 0.0 | 0.57 Comm | 0.084128 | 0.084128 | 0.084128 | 0.0 | 0.57 Output | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.00 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.01 Other | | 0.2244 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134583 ave 134583 max 134583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134583 Ave neighs/atom = 1160.2 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 : 1420441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420441 -19.677451 -19.677451 -8.6793572 3.908967 -4.1791819 -25.767857 -19.677451 0 1420500 -19.6779 -19.6779 -0.95100992 -1.7465033 -0.21192766 -0.89459886 -19.6779 0 1420600 -19.677913 -19.677913 0.032246221 0.026224837 0.06263526 0.0078785655 -19.677913 0 1420700 -19.677914 -19.677914 0.036642607 0.054187146 0.07501582 -0.019275144 -19.677914 0 1420800 -19.677914 -19.677914 -0.0018545119 -0.034761412 -0.0094154388 0.038613315 -19.677914 0 1420900 -19.677915 -19.677915 -0.0056391789 0.022850188 -0.0043376644 -0.03543006 -19.677915 0 1421000 -19.677915 -19.677915 -0.0089403882 -0.014295135 -0.027739939 0.015213909 -19.677915 0 1421100 -19.677915 -19.677915 0.017971179 0.014538831 0.023660917 0.01571379 -19.677915 0 1421200 -19.677915 -19.677915 -1.436641e-05 8.284483e-05 -0.00060136529 0.00047542123 -19.677915 0 1421300 -19.677915 -19.677915 -0.00027763768 -0.0029385671 0.0010726588 0.0010329952 -19.677915 0 1421400 -19.677915 -19.677915 2.8855931e-07 1.3500127e-08 9.7824927e-07 -1.2607147e-07 -19.677915 0 1421498 -19.677915 -19.677915 2.7636251e-10 2.6028725e-09 -1.0600967e-10 -1.6677753e-09 -19.677915 0 Loop time of 15.8424 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6774514455 -19.6779150195 -19.6779150195 Force two-norm initial, final = 0.112673 3.04863e-10 Force max component initial, final = 0.108247 6.87219e-11 Final line search alpha, max atom move = 0.5 3.43609e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.444 | 15.444 | 15.444 | 0.0 | 97.49 Neigh | 0.064588 | 0.064588 | 0.064588 | 0.0 | 0.41 Comm | 0.089207 | 0.089207 | 0.089207 | 0.0 | 0.56 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.01 Other | | 0.243 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134684 ave 134684 max 134684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134684 Ave neighs/atom = 1161.07 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 : 1421498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421498 -19.685952 -19.685952 -9.734469 4.5212978 -4.964975 -28.75973 -19.685952 0 1421500 -19.685981 -19.685981 -2.6135177 -3.4125288 -3.4579009 -0.97012352 -19.685981 0 1421600 -19.686534 -19.686534 -0.092974914 0.03024666 0.017035888 -0.32620729 -19.686534 0 1421700 -19.686538 -19.686538 -0.068056516 -0.08423652 -0.23509827 0.11516524 -19.686538 0 1421800 -19.686538 -19.686538 -0.035446079 -0.13369942 0.043145512 -0.015784327 -19.686538 0 1421900 -19.686538 -19.686538 -0.007640598 -0.007268129 -0.0093631048 -0.0062905601 -19.686538 0 1422000 -19.686538 -19.686538 -0.00098624371 -0.0096523611 0.0049327986 0.0017608313 -19.686538 0 1422100 -19.686538 -19.686538 0.00075569868 0.009709447 -0.003659027 -0.0037833239 -19.686538 0 1422200 -19.686538 -19.686538 0.00043812351 0.00070301771 0.00051521007 9.614276e-05 -19.686538 0 1422300 -19.686538 -19.686538 -0.00015897677 -0.00039567826 -0.00031867159 0.00023741955 -19.686538 0 1422354 -19.686538 -19.686538 -0.00015781874 5.9488425e-06 -0.0013827215 0.00090331647 -19.686538 0 Loop time of 12.8959 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6859517503 -19.6865383225 -19.6865383225 Force two-norm initial, final = 0.126042 6.98805e-06 Force max component initial, final = 0.12078 5.80531e-06 Final line search alpha, max atom move = 1 5.80531e-06 Iterations, force evaluations = 856 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.544 | 12.544 | 12.544 | 0.0 | 97.27 Neigh | 0.080208 | 0.080208 | 0.080208 | 0.0 | 0.62 Comm | 0.073873 | 0.073873 | 0.073873 | 0.0 | 0.57 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.00 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.01 Other | | 0.1965 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134712 ave 134712 max 134712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134712 Ave neighs/atom = 1161.31 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 : 1422354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422354 -19.694983 -19.694983 -10.09411 5.0860363 -5.6051403 -29.763226 -19.694983 0 1422400 -19.69558 -19.69558 0.24966351 -1.4287114 1.6199691 0.55773287 -19.69558 0 1422500 -19.695622 -19.695622 -0.087178072 0.098418275 -0.2455255 -0.11442699 -19.695622 0 1422600 -19.695622 -19.695622 -0.04235966 -0.014752513 -0.083194355 -0.029132111 -19.695622 0 1422700 -19.695622 -19.695622 -0.0016337719 -0.00031271491 -0.0025531056 -0.0020354951 -19.695622 0 1422800 -19.695622 -19.695622 0.00067402137 0.00021812505 -0.0046358265 0.0064397655 -19.695622 0 1422900 -19.695622 -19.695622 0.0027278756 0.0050040568 0.0013633706 0.0018161993 -19.695622 0 1423000 -19.695622 -19.695622 -0.00080525375 -0.0034018972 0.0061308571 -0.0051447211 -19.695622 0 1423100 -19.695622 -19.695622 0.00020439309 0.0012090561 0.0011774996 -0.0017733765 -19.695622 0 1423200 -19.695622 -19.695622 0.00028330824 0.00042821886 0.00035433195 6.7373895e-05 -19.695622 0 1423300 -19.695622 -19.695622 -6.3410239e-05 9.7785728e-05 7.011049e-05 -0.00035812693 -19.695622 0 1423400 -19.695622 -19.695622 -2.3386062e-05 -4.7108255e-05 -5.489123e-05 3.18413e-05 -19.695622 0 1423411 -19.695622 -19.695622 -1.1851551e-07 -2.0309405e-07 7.7080771e-08 -2.2953326e-07 -19.695622 0 Loop time of 15.8735 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6949829891 -19.6956220044 -19.6956220044 Force two-norm initial, final = 0.13104 4.81279e-08 Force max component initial, final = 0.124952 1.20238e-08 Final line search alpha, max atom move = 0.5 6.01191e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.472 | 15.472 | 15.472 | 0.0 | 97.47 Neigh | 0.068495 | 0.068495 | 0.068495 | 0.0 | 0.43 Comm | 0.089703 | 0.089703 | 0.089703 | 0.0 | 0.57 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.01 Other | | 0.2421 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134711 ave 134711 max 134711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134711 Ave neighs/atom = 1161.3 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 : 1423411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423411 -19.703606 -19.703606 -9.4546128 5.4614004 -6.0261928 -27.799046 -19.703606 0 1423500 -19.70415 -19.70415 -0.26829905 0.85570326 -0.85755576 -0.80304466 -19.70415 0 1423600 -19.704161 -19.704161 0.46093743 0.14621294 0.87360383 0.36299552 -19.704161 0 1423700 -19.704165 -19.704165 -0.10896687 0.15711172 -0.29080686 -0.19320548 -19.704165 0 1423800 -19.704172 -19.704172 -0.24244023 -0.3313013 0.048866421 -0.4448858 -19.704172 0 1423900 -19.704173 -19.704173 -0.078903687 -0.28653874 -0.010386574 0.060214256 -19.704173 0 1424000 -19.704173 -19.704173 -0.026852397 0.016530799 -0.046105168 -0.050982821 -19.704173 0 1424100 -19.704173 -19.704173 -0.0019698521 -0.0066708875 0.0016651934 -0.00090386222 -19.704173 0 1424200 -19.704173 -19.704173 0.00021627156 0.0010945639 -0.00070470578 0.00025895654 -19.704173 0 1424300 -19.704173 -19.704173 9.9753124e-06 0.00010990308 -0.00012200326 4.2026119e-05 -19.704173 0 1424320 -19.704173 -19.704173 2.2717549e-06 0.00026150592 -0.00027180742 1.7116768e-05 -19.704173 0 Loop time of 13.6806 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7036057702 -19.7041730304 -19.7041730304 Force two-norm initial, final = 0.123554 1.64645e-06 Force max component initial, final = 0.116667 1.14049e-06 Final line search alpha, max atom move = 1 1.14049e-06 Iterations, force evaluations = 909 1817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.314 | 13.314 | 13.314 | 0.0 | 97.32 Neigh | 0.078139 | 0.078139 | 0.078139 | 0.0 | 0.57 Comm | 0.078777 | 0.078777 | 0.078777 | 0.0 | 0.58 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.01 Other | | 0.2079 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134699 ave 134699 max 134699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134699 Ave neighs/atom = 1161.2 Neighbor list builds = 41 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 : 1424320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424320 -19.710417 -19.710417 -7.2856032 5.6897355 -6.0088339 -21.537711 -19.710417 0 1424400 -19.710769 -19.710769 0.27693693 0.20255141 0.16126889 0.46699048 -19.710769 0 1424500 -19.710772 -19.710772 -0.063342768 -0.10320392 -0.19268576 0.10586138 -19.710772 0 1424600 -19.710773 -19.710773 -0.1075365 -0.17654796 -0.021491627 -0.1245699 -19.710773 0 1424700 -19.710775 -19.710775 -0.012993954 -0.038698273 0.030258807 -0.030542397 -19.710775 0 1424800 -19.710776 -19.710776 -0.0022733923 0.011507942 0.0080838607 -0.026411979 -19.710776 0 1424900 -19.710776 -19.710776 0.011566319 0.011620863 0.016438201 0.0066398928 -19.710776 0 1425000 -19.710776 -19.710776 -0.0040374149 -0.00038540723 0.0029747026 -0.01470154 -19.710776 0 1425100 -19.710776 -19.710776 -0.00038362952 0.00069494561 0.00030890223 -0.0021547364 -19.710776 0 1425200 -19.710776 -19.710776 -6.4701426e-05 -0.000122652 -6.128632e-05 -1.0165959e-05 -19.710776 0 1425300 -19.710776 -19.710776 1.0065227e-08 -5.1940597e-07 -9.4661158e-08 6.4426281e-07 -19.710776 0 1425400 -19.710776 -19.710776 2.0794721e-08 1.2682316e-08 5.2981828e-09 4.4403664e-08 -19.710776 0 1425500 -19.710776 -19.710776 -6.1221035e-09 4.384321e-10 6.2316164e-09 -2.5036359e-08 -19.710776 0 1425555 -19.710776 -19.710776 3.3950549e-10 -5.4892959e-10 -1.7525241e-09 3.3199702e-09 -19.710776 0 Loop time of 18.5387 on 1 procs for 1235 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7104170169 -19.7107755919 -19.7107755919 Force two-norm initial, final = 0.0984026 1.77936e-11 Force max component initial, final = 0.0903617 1.39298e-11 Final line search alpha, max atom move = 1 1.39298e-11 Iterations, force evaluations = 1235 2467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.094 | 18.094 | 18.094 | 0.0 | 97.60 Neigh | 0.057002 | 0.057002 | 0.057002 | 0.0 | 0.31 Comm | 0.10279 | 0.10279 | 0.10279 | 0.0 | 0.55 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.0013311 | 0.0013311 | 0.0013311 | 0.0 | 0.01 Other | | 0.2835 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134793 ave 134793 max 134793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134793 Ave neighs/atom = 1162.01 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 : 1425555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425555 -19.713716 -19.713716 -3.3594944 5.5951834 -5.4288951 -10.244771 -19.713716 0 1425600 -19.713821 -19.713821 0.31836916 -0.18239547 1.1402857 -0.0027827398 -19.713821 0 1425700 -19.713834 -19.713834 0.05457314 0.34331007 -0.3295914 0.15000075 -19.713834 0 1425800 -19.713838 -19.713838 0.01743731 -0.10894544 0.0076955681 0.1535618 -19.713838 0 1425900 -19.713839 -19.713839 -0.052798041 -0.19304111 -0.030301093 0.064948081 -19.713839 0 1426000 -19.71384 -19.71384 0.013431834 -0.0098822864 0.013541836 0.036635952 -19.71384 0 1426100 -19.71384 -19.71384 0.005540361 0.0042428659 0.021017776 -0.0086395592 -19.71384 0 1426200 -19.71384 -19.71384 0.0084868483 0.0016993654 2.9990226e-05 0.023731189 -19.71384 0 1426300 -19.71384 -19.71384 0.072153281 0.12224 0.019467326 0.074752521 -19.71384 0 1426400 -19.71384 -19.71384 0.0028521159 0.0037651237 0.0022524989 0.0025387249 -19.71384 0 1426500 -19.71384 -19.71384 0.0034717252 0.0013587889 0.0046621226 0.004394264 -19.71384 0 1426600 -19.71384 -19.71384 0.00079026776 0.0002468837 0.0014858366 0.00063808299 -19.71384 0 1426700 -19.71384 -19.71384 -5.2594774e-05 0.00026185891 0.0013054324 -0.0017250757 -19.71384 0 1426800 -19.71384 -19.71384 0.00033047666 -0.0005839464 -0.00031834007 0.0018937165 -19.71384 0 1426900 -19.71384 -19.71384 -0.00051732336 -0.00078889902 -8.2567856e-05 -0.00068050321 -19.71384 0 1427000 -19.71384 -19.71384 -3.8027144e-05 5.4352115e-06 -2.652307e-05 -9.2993573e-05 -19.71384 0 1427100 -19.71384 -19.71384 4.4959714e-05 3.6813331e-05 -7.6195389e-05 0.0001742612 -19.71384 0 1427200 -19.71384 -19.71384 9.2107875e-07 5.3277419e-06 3.4266916e-06 -5.9911972e-06 -19.71384 0 1427250 -19.71384 -19.71384 8.0782838e-07 5.932009e-07 6.8934518e-07 1.1409391e-06 -19.71384 0 Loop time of 25.4403 on 1 procs for 1695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7137155552 -19.7138398714 -19.7138398714 Force two-norm initial, final = 0.0549938 7.13226e-09 Force max component initial, final = 0.0429722 4.7859e-09 Final line search alpha, max atom move = 1 4.7859e-09 Iterations, force evaluations = 1695 3387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.845 | 24.845 | 24.845 | 0.0 | 97.66 Neigh | 0.063151 | 0.063151 | 0.063151 | 0.0 | 0.25 Comm | 0.14101 | 0.14101 | 0.14101 | 0.0 | 0.55 Output | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.00 Modify | 0.0017936 | 0.0017936 | 0.0017936 | 0.0 | 0.01 Other | | 0.389 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134881 ave 134881 max 134881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134881 Ave neighs/atom = 1162.77 Neighbor list builds = 33 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427250 -19.712116 -19.712116 2.0894903 5.0141901 -4.2600129 5.5142935 -19.712116 0 1427300 -19.712199 -19.712199 -0.24882833 -0.24330051 -0.24212746 -0.26105702 -19.712199 0 1427400 -19.712203 -19.712203 -0.093966707 0.31487524 -0.14099255 -0.45578281 -19.712203 0 1427500 -19.712204 -19.712204 0.053949111 0.037290708 0.041284635 0.08327199 -19.712204 0 1427600 -19.712204 -19.712204 -0.12759203 -0.22056722 -0.14380921 -0.018399643 -19.712204 0 1427700 -19.712204 -19.712204 0.025916132 -0.014887023 0.0071649044 0.085470516 -19.712204 0 1427800 -19.712204 -19.712204 0.0050920177 0.0086149716 -0.0040914983 0.01075258 -19.712204 0 1427900 -19.712204 -19.712204 0.0032828453 -0.0001169324 -0.0016569974 0.011622466 -19.712204 0 1428000 -19.712204 -19.712204 -0.00097929243 0.0046638726 -0.0050133472 -0.0025884027 -19.712204 0 1428100 -19.712204 -19.712204 -0.00056500585 -0.0035419428 0.00088538492 0.00096154035 -19.712204 0 1428200 -19.712204 -19.712204 -0.00098417594 0.0060016465 -0.0031193405 -0.0058348339 -19.712204 0 1428300 -19.712204 -19.712204 -0.00028952544 -0.00028367574 0.00085342888 -0.0014383295 -19.712204 0 1428400 -19.712204 -19.712204 -0.0044751562 -0.0046896567 -0.0053476037 -0.0033882082 -19.712204 0 1428500 -19.712204 -19.712204 -0.0010370535 -0.0011453545 -0.0011093482 -0.00085645778 -19.712204 0 1428525 -19.712204 -19.712204 -0.0011386961 -0.0012630026 -0.0013777426 -0.00077534302 -19.712204 0 Loop time of 19.0527 on 1 procs for 1275 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7121161616 -19.7122041826 -19.7122041826 Force two-norm initial, final = 0.0371704 9.42172e-06 Force max component initial, final = 0.0231276 5.77926e-06 Final line search alpha, max atom move = 1 5.77926e-06 Iterations, force evaluations = 1275 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.64 | 18.64 | 18.64 | 0.0 | 97.83 Neigh | 0.015353 | 0.015353 | 0.015353 | 0.0 | 0.08 Comm | 0.10418 | 0.10418 | 0.10418 | 0.0 | 0.55 Output | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.00 Modify | 0.0013666 | 0.0013666 | 0.0013666 | 0.0 | 0.01 Other | | 0.2913 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134866 ave 134866 max 134866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134866 Ave neighs/atom = 1162.64 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 : 1428525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428525 -19.705381 -19.705381 8.0277051 3.8777846 -2.6178907 22.823221 -19.705381 0 1428600 -19.705759 -19.705759 -0.70119969 -0.57250842 -2.5596922 1.0286015 -19.705759 0 1428700 -19.705768 -19.705768 0.20698539 0.020522591 0.50310716 0.097326434 -19.705768 0 1428800 -19.70577 -19.70577 -0.079493004 -0.2665892 0.0090226594 0.019087527 -19.70577 0 1428900 -19.705771 -19.705771 -0.25304757 -0.10521282 -0.46268948 -0.1912404 -19.705771 0 1429000 -19.705772 -19.705772 0.014686792 0.020173292 0.041522149 -0.017635065 -19.705772 0 1429100 -19.705772 -19.705772 0.043655446 0.063756508 0.023767298 0.043442533 -19.705772 0 1429200 -19.705772 -19.705772 0.0042696017 -0.0099516997 0.0081083787 0.014652126 -19.705772 0 1429300 -19.705772 -19.705772 -4.4857738e-05 -0.0063862364 -0.0085506952 0.014802358 -19.705772 0 1429400 -19.705772 -19.705772 0.0021637437 0.0040249965 0.0044808642 -0.0020146296 -19.705772 0 1429500 -19.705772 -19.705772 -0.00011964492 -0.00013251302 -0.00015314588 -7.3275858e-05 -19.705772 0 1429585 -19.705772 -19.705772 2.1707797e-08 -7.0932528e-07 -8.5912121e-07 1.6335699e-06 -19.705772 0 Loop time of 15.9002 on 1 procs for 1060 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 = -19.7053813318 -19.7057717787 -19.7057717787 Force two-norm initial, final = 0.0997565 2.84443e-08 Force max component initial, final = 0.0957288 6.85143e-09 Final line search alpha, max atom move = 0.5 3.42571e-09 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.525 | 15.525 | 15.525 | 0.0 | 97.64 Neigh | 0.041966 | 0.041966 | 0.041966 | 0.0 | 0.26 Comm | 0.088038 | 0.088038 | 0.088038 | 0.0 | 0.55 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.01 Other | | 0.2433 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 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 : 1429585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429585 -19.694689 -19.694689 13.09308 2.3912519 -0.96270669 37.850694 -19.694689 0 1429600 -19.695413 -19.695413 -1.811725 -7.379684 3.1892097 -1.2447007 -19.695413 0 1429700 -19.695582 -19.695582 -1.203025 0.76720192 -1.9893238 -2.3869531 -19.695582 0 1429800 -19.695588 -19.695588 -0.0070196927 -0.081404487 -0.013410454 0.073755863 -19.695588 0 1429900 -19.695588 -19.695588 0.0012180209 0.010216928 0.0019521272 -0.0085149924 -19.695588 0 1430000 -19.695588 -19.695588 0.0018162454 0.005422101 0.0028604225 -0.0028337874 -19.695588 0 1430100 -19.695588 -19.695588 0.000283361 -0.00012324383 0.00050685746 0.00046646936 -19.695588 0 1430200 -19.695588 -19.695588 0.00038404424 0.00082700075 -0.00019646541 0.00052159738 -19.695588 0 1430300 -19.695588 -19.695588 -0.00011377866 -0.00012246439 -0.00012801854 -9.0853042e-05 -19.695588 0 1430400 -19.695588 -19.695588 -3.0218527e-06 8.9036665e-06 -2.1786459e-06 -1.5790579e-05 -19.695588 0 1430500 -19.695588 -19.695588 3.793117e-06 4.6190731e-06 9.1750659e-06 -2.4147882e-06 -19.695588 0 1430600 -19.695588 -19.695588 1.1942608e-06 9.4590203e-07 4.8958752e-07 2.1472929e-06 -19.695588 0 1430650 -19.695588 -19.695588 -3.0070182e-09 -5.6672882e-09 -2.1457204e-09 -1.208046e-09 -19.695588 0 Loop time of 15.9734 on 1 procs for 1065 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 = -19.6946885669 -19.695588218 -19.695588218 Force two-norm initial, final = 0.162128 3.1417e-10 Force max component initial, final = 0.158795 8.19833e-11 Final line search alpha, max atom move = 0.5 4.09917e-11 Iterations, force evaluations = 1065 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.565 | 15.565 | 15.565 | 0.0 | 97.45 Neigh | 0.072231 | 0.072231 | 0.072231 | 0.0 | 0.45 Comm | 0.090138 | 0.090138 | 0.090138 | 0.0 | 0.56 Output | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.00 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.01 Other | | 0.2441 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134748 ave 134748 max 134748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134748 Ave neighs/atom = 1161.62 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 : 1430650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430650 -19.681946 -19.681946 16.161751 0.65296567 0.27918051 47.553107 -19.681946 0 1430700 -19.683222 -19.683222 1.1307712 1.0611676 0.00033870974 2.3308073 -19.683222 0 1430800 -19.683274 -19.683274 -0.02511313 -0.029332157 -0.042605306 -0.0034019274 -19.683274 0 1430900 -19.683274 -19.683274 -0.0069031052 0.02099693 -0.0019432473 -0.039762998 -19.683274 0 1431000 -19.683275 -19.683275 0.037674436 0.024847601 0.022384559 0.065791148 -19.683275 0 1431100 -19.683275 -19.683275 -0.0022510143 -0.00027970845 -0.0022086388 -0.0042646958 -19.683275 0 1431200 -19.683275 -19.683275 0.00035516826 0.00024469112 2.2583112e-05 0.00079823056 -19.683275 0 1431300 -19.683275 -19.683275 -0.0019427293 -0.00097513257 -0.0027398907 -0.0021131646 -19.683275 0 1431356 -19.683275 -19.683275 -4.4836781e-07 1.0029199e-05 1.1833563e-05 -2.3207865e-05 -19.683275 0 Loop time of 10.663 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6819456939 -19.6832745437 -19.6832745437 Force two-norm initial, final = 0.203152 3.36579e-07 Force max component initial, final = 0.199573 9.73922e-08 Final line search alpha, max atom move = 0.5 4.86961e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.325 | 10.325 | 10.325 | 0.0 | 96.83 Neigh | 0.11084 | 0.11084 | 0.11084 | 0.0 | 1.04 Comm | 0.063751 | 0.063751 | 0.063751 | 0.0 | 0.60 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.01 Other | | 0.1626 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134690 ave 134690 max 134690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134690 Ave neighs/atom = 1161.12 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 : 1431356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431356 -19.668846 -19.668846 17.248956 -0.84038496 1.0761931 51.511061 -19.668846 0 1431400 -19.670241 -19.670241 -2.3656017 -3.6011438 -5.2051433 1.7094819 -19.670241 0 1431500 -19.670351 -19.670351 -0.14759002 -0.12957532 -0.19911032 -0.11408443 -19.670351 0 1431600 -19.670352 -19.670352 0.033335446 0.054123936 0.024820513 0.021061888 -19.670352 0 1431700 -19.670352 -19.670352 0.025775646 0.012382628 0.049536085 0.015408225 -19.670352 0 1431800 -19.670352 -19.670352 -0.0014740198 -0.0020535388 -0.0036319643 0.0012634437 -19.670352 0 1431900 -19.670352 -19.670352 0.00021530037 -5.4244695e-05 -0.00015044123 0.00085058702 -19.670352 0 1431938 -19.670352 -19.670352 0.00082301496 0.00096729317 0.00088351745 0.00061823427 -19.670352 0 Loop time of 8.81848 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6688458487 -19.6703523274 -19.6703523274 Force two-norm initial, final = 0.220095 6.09985e-06 Force max component initial, final = 0.216283 4.06398e-06 Final line search alpha, max atom move = 1 4.06398e-06 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5152 | 8.5152 | 8.5152 | 0.0 | 96.56 Neigh | 0.11453 | 0.11453 | 0.11453 | 0.0 | 1.30 Comm | 0.053559 | 0.053559 | 0.053559 | 0.0 | 0.61 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.00 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.01 Other | | 0.1344 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134653 ave 134653 max 134653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134653 Ave neighs/atom = 1160.8 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 : 1431938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431938 -19.656464 -19.656464 16.793776 -1.9461096 1.4616196 50.865819 -19.656464 0 1432000 -19.657862 -19.657862 0.31580213 0.21439318 -0.15465559 0.88766879 -19.657862 0 1432100 -19.657906 -19.657906 -0.0054057712 0.15129826 -0.00330371 -0.16421186 -19.657906 0 1432200 -19.657906 -19.657906 -0.045791237 -0.013935471 0.015832867 -0.13927111 -19.657906 0 1432300 -19.657907 -19.657907 -0.07800969 0.30057789 -0.077149268 -0.45745769 -19.657907 0 1432400 -19.657907 -19.657907 0.0090822128 0.00016291904 0.014451142 0.012632577 -19.657907 0 1432500 -19.657907 -19.657907 -0.00064286437 0.0016837255 0.0044383391 -0.0080506577 -19.657907 0 1432600 -19.657907 -19.657907 -0.0020361243 -0.0067860103 0.0080353713 -0.0073577338 -19.657907 0 1432700 -19.657907 -19.657907 0.0016706278 0.00095559273 0.0021983366 0.001857954 -19.657907 0 1432751 -19.657907 -19.657907 -0.00027341477 -0.00034970853 -0.0004437335 -2.6802285e-05 -19.657907 0 Loop time of 12.2108 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6564636687 -19.6579073033 -19.6579073033 Force two-norm initial, final = 0.217516 2.38407e-06 Force max component initial, final = 0.213682 1.86492e-06 Final line search alpha, max atom move = 1 1.86492e-06 Iterations, force evaluations = 813 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.861 | 11.861 | 11.861 | 0.0 | 97.13 Neigh | 0.091572 | 0.091572 | 0.091572 | 0.0 | 0.75 Comm | 0.071339 | 0.071339 | 0.071339 | 0.0 | 0.58 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.01 Other | | 0.1859 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134563 ave 134563 max 134563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134563 Ave neighs/atom = 1160.03 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 : 1432751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432751 -19.645344 -19.645344 15.351357 -2.5975508 1.518716 47.132905 -19.645344 0 1432800 -19.64651 -19.64651 -5.5679394 -10.068572 1.9446124 -8.5798591 -19.64651 0 1432900 -19.646578 -19.646578 -0.47937069 0.84875708 -0.24265629 -2.0442129 -19.646578 0 1433000 -19.646579 -19.646579 0.0051551119 0.026688756 -0.015990418 0.004766997 -19.646579 0 1433100 -19.646579 -19.646579 0.0065258609 0.0050854726 0.0039663812 0.010525729 -19.646579 0 1433200 -19.646579 -19.646579 0.00032611236 0.0010460764 0.0001304215 -0.00019816081 -19.646579 0 1433300 -19.646579 -19.646579 -0.000238297 -0.00059684089 -0.0001394398 2.1389677e-05 -19.646579 0 1433400 -19.646579 -19.646579 4.4028018e-05 3.1803893e-05 5.5522563e-05 4.4757597e-05 -19.646579 0 1433500 -19.646579 -19.646579 -2.5629434e-07 8.112724e-07 -6.6706681e-06 5.0905127e-06 -19.646579 0 1433546 -19.646579 -19.646579 -1.1232063e-07 1.30532e-06 3.3368666e-06 -4.9791484e-06 -19.646579 0 Loop time of 11.9337 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6453439024 -19.6465790105 -19.6465790105 Force two-norm initial, final = 0.201755 2.5888e-08 Force max component initial, final = 0.198101 2.09269e-08 Final line search alpha, max atom move = 1 2.09269e-08 Iterations, force evaluations = 795 1587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.592 | 11.592 | 11.592 | 0.0 | 97.14 Neigh | 0.087665 | 0.087665 | 0.087665 | 0.0 | 0.73 Comm | 0.069557 | 0.069557 | 0.069557 | 0.0 | 0.58 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.01 Other | | 0.1835 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134426 ave 134426 max 134426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134426 Ave neighs/atom = 1158.84 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 : 1433546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433546 -19.650951 -19.650951 -5.4580709 -1.0292982 1.4076871 -16.752602 -19.650951 0 1433600 -19.65113 -19.65113 -0.26314203 -0.26229645 -0.2098077 -0.31732194 -19.65113 0 1433700 -19.651134 -19.651134 0.0041152481 -0.12078709 0.1287098 0.0044230389 -19.651134 0 1433800 -19.651134 -19.651134 0.092502341 -0.15223841 0.28764438 0.14210106 -19.651134 0 1433900 -19.651134 -19.651134 0.0021261742 0.0011272434 0.0059334159 -0.00068213663 -19.651134 0 1434000 -19.651134 -19.651134 -0.00040943028 -0.0014963899 -0.00039471202 0.00066281103 -19.651134 0 1434100 -19.651134 -19.651134 -5.1742998e-05 -5.5055336e-05 1.732554e-05 -0.0001174992 -19.651134 0 1434200 -19.651134 -19.651134 -6.6595978e-08 -1.4653973e-07 -6.322509e-08 9.9768811e-09 -19.651134 0 1434270 -19.651134 -19.651134 -2.7954638e-08 -2.745922e-08 8.9915366e-09 -6.5396231e-08 -19.651134 0 Loop time of 10.8859 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6509506112 -19.6511342706 -19.6511342706 Force two-norm initial, final = 0.0719411 3.78741e-10 Force max component initial, final = 0.0704458 2.74998e-10 Final line search alpha, max atom move = 1 2.74998e-10 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.595 | 10.595 | 10.595 | 0.0 | 97.32 Neigh | 0.061023 | 0.061023 | 0.061023 | 0.0 | 0.56 Comm | 0.061977 | 0.061977 | 0.061977 | 0.0 | 0.57 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.01 Other | | 0.1673 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134474 ave 134474 max 134474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134474 Ave neighs/atom = 1159.26 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 : 1434270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434270 -19.640281 -19.640281 13.380897 -3.0567494 1.8538451 41.345595 -19.640281 0 1434300 -19.641136 -19.641136 -0.62621906 -2.536119 -1.1121875 1.7696494 -19.641136 0 1434400 -19.641232 -19.641232 0.74133224 2.2534684 0.040507458 -0.069979123 -19.641232 0 1434500 -19.641236 -19.641236 0.0016439541 -0.060140162 -0.0062528001 0.071324824 -19.641236 0 1434600 -19.641237 -19.641237 -0.016991699 -0.14492912 -0.046930808 0.14088483 -19.641237 0 1434700 -19.641237 -19.641237 -0.036530203 -0.011690878 -0.07995971 -0.01794002 -19.641237 0 1434800 -19.641237 -19.641237 0.00080321896 0.00052532362 0.00092003475 0.0009642985 -19.641237 0 1434900 -19.641237 -19.641237 -1.2842083e-05 -1.5302527e-05 -4.4478097e-05 2.1254377e-05 -19.641237 0 1434976 -19.641237 -19.641237 -6.1970432e-08 -9.32738e-08 6.845511e-08 -1.6109261e-07 -19.641237 0 Loop time of 10.6696 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6402807639 -19.6412368906 -19.6412368906 Force two-norm initial, final = 0.177279 4.13124e-08 Force max component initial, final = 0.173827 9.68699e-09 Final line search alpha, max atom move = 0.5 4.8435e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.337 | 10.337 | 10.337 | 0.0 | 96.88 Neigh | 0.10673 | 0.10673 | 0.10673 | 0.0 | 1.00 Comm | 0.063173 | 0.063173 | 0.063173 | 0.0 | 0.59 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.01 Other | | 0.1619 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134359 ave 134359 max 134359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134359 Ave neighs/atom = 1158.27 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434976 -19.63214 -19.63214 11.329454 -2.9528433 1.6056771 35.335528 -19.63214 0 1435000 -19.63277 -19.63277 2.371804 0.054572993 4.4285523 2.6322867 -19.63277 0 1435100 -19.63284 -19.63284 -0.080412395 -0.20434483 0.0050946346 -0.041986988 -19.63284 0 1435200 -19.632845 -19.632845 0.14072406 0.010014196 0.18681154 0.22534644 -19.632845 0 1435300 -19.632845 -19.632845 -0.0030859631 -0.0096434436 -0.0009303013 0.0013158555 -19.632845 0 1435400 -19.632845 -19.632845 -0.0018370005 0.0058091086 -0.0084215041 -0.0028986059 -19.632845 0 1435487 -19.632845 -19.632845 0.00013873682 -2.5916118e-06 -1.3211052e-07 0.0004189342 -19.632845 0 Loop time of 7.69844 on 1 procs for 511 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6321397254 -19.6328453771 -19.6328453771 Force two-norm initial, final = 0.151653 1.87685e-06 Force max component initial, final = 0.148623 1.76204e-06 Final line search alpha, max atom move = 1 1.76204e-06 Iterations, force evaluations = 511 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4622 | 7.4622 | 7.4622 | 0.0 | 96.93 Neigh | 0.072415 | 0.072415 | 0.072415 | 0.0 | 0.94 Comm | 0.04586 | 0.04586 | 0.04586 | 0.0 | 0.60 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.01 Other | | 0.1172 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134346 ave 134346 max 134346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134346 Ave neighs/atom = 1158.16 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 : 1435487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435487 -19.625532 -19.625532 9.1921911 -2.6459468 1.3357998 28.88672 -19.625532 0 1435500 -19.625915 -19.625915 -0.22146554 -0.098565625 -0.21428676 -0.35154425 -19.625915 0 1435600 -19.626003 -19.626003 -0.09729314 0.0062497575 0.052173268 -0.35030245 -19.626003 0 1435700 -19.626011 -19.626011 0.0093439512 0.021207844 0.052005127 -0.045181117 -19.626011 0 1435800 -19.626012 -19.626012 0.13986558 0.12481119 0.20843719 0.086348349 -19.626012 0 1435900 -19.626012 -19.626012 -0.001371649 0.0026751935 -0.0039067536 -0.002883387 -19.626012 0 1436000 -19.626012 -19.626012 -0.000141741 3.7884492e-05 -0.00055950474 9.6397257e-05 -19.626012 0 1436100 -19.626012 -19.626012 -7.6114966e-06 1.3321609e-05 -1.6144478e-05 -2.0011621e-05 -19.626012 0 1436200 -19.626012 -19.626012 -3.1472536e-08 3.8437898e-08 2.8065199e-08 -1.609207e-07 -19.626012 0 1436204 -19.626012 -19.626012 5.5080653e-10 -2.8345863e-08 3.0553201e-08 -5.5491856e-10 -19.626012 0 Loop time of 10.7792 on 1 procs for 717 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 = -19.6255322998 -19.6260117248 -19.6260117248 Force two-norm initial, final = 0.124092 4.68673e-10 Force max component initial, final = 0.121545 1.28593e-10 Final line search alpha, max atom move = 0.5 6.42967e-11 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.463 | 10.463 | 10.463 | 0.0 | 97.07 Neigh | 0.087201 | 0.087201 | 0.087201 | 0.0 | 0.81 Comm | 0.063241 | 0.063241 | 0.063241 | 0.0 | 0.59 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.01 Other | | 0.1648 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134378 ave 134378 max 134378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134378 Ave neighs/atom = 1158.43 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436204 -19.620432 -19.620432 7.1036855 -2.1542101 1.0287895 22.436477 -19.620432 0 1436300 -19.620724 -19.620724 -0.69935007 -0.97220504 -0.39805786 -0.72778732 -19.620724 0 1436400 -19.620725 -19.620725 -0.084638187 -0.093835596 -0.1865182 0.026439231 -19.620725 0 1436500 -19.620725 -19.620725 -0.12841012 -0.11114945 -0.06161612 -0.2124648 -19.620725 0 1436600 -19.620726 -19.620726 0.0059732598 0.013072357 -0.016459555 0.021306978 -19.620726 0 1436700 -19.620726 -19.620726 0.0076645229 0.0084945645 0.010021338 0.0044776662 -19.620726 0 1436800 -19.620726 -19.620726 0.0045220236 0.001798178 0.004768682 0.0069992108 -19.620726 0 1436900 -19.620726 -19.620726 0.0012277156 0.0070296783 0.0034959586 -0.00684249 -19.620726 0 1437000 -19.620726 -19.620726 -4.5217024e-06 3.659034e-05 0.00024640266 -0.0002965581 -19.620726 0 1437100 -19.620726 -19.620726 -0.00014996642 1.3390405e-05 -0.00020051444 -0.00026277522 -19.620726 0 1437200 -19.620726 -19.620726 -9.7730911e-07 6.4020946e-06 -5.5847936e-07 -8.7755426e-06 -19.620726 0 1437261 -19.620726 -19.620726 2.8992974e-09 4.843865e-09 -6.1713741e-10 4.4711648e-09 -19.620726 0 Loop time of 15.7939 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6204316201 -19.6207259368 -19.6207259368 Force two-norm initial, final = 0.0964353 3.12244e-09 Force max component initial, final = 0.0944346 6.21387e-10 Final line search alpha, max atom move = 0.5 3.10693e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.424 | 15.424 | 15.424 | 0.0 | 97.66 Neigh | 0.038349 | 0.038349 | 0.038349 | 0.0 | 0.24 Comm | 0.088242 | 0.088242 | 0.088242 | 0.0 | 0.56 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.01 Other | | 0.2413 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134365 ave 134365 max 134365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134365 Ave neighs/atom = 1158.32 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 : 1437261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437261 -19.616798 -19.616798 5.0319754 -1.6034414 0.72469837 15.974669 -19.616798 0 1437300 -19.616944 -19.616944 -1.2782561 -2.1094252 -1.5193205 -0.20602247 -19.616944 0 1437400 -19.616952 -19.616952 -0.012915344 -0.027222891 -0.034118714 0.022595572 -19.616952 0 1437500 -19.616952 -19.616952 0.082915621 0.071451639 0.09569351 0.081601715 -19.616952 0 1437600 -19.616952 -19.616952 0.004707539 0.0015714699 0.00012714246 0.012424005 -19.616952 0 1437700 -19.616952 -19.616952 0.0015458644 0.002639707 0.0013974404 0.00060044572 -19.616952 0 1437747 -19.616952 -19.616952 -0.0007969836 -0.0011315161 -0.00046117139 -0.00079826332 -19.616952 0 Loop time of 7.27323 on 1 procs for 486 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6167976171 -19.6169523717 -19.6169523717 Force two-norm initial, final = 0.0687181 1.09043e-05 Force max component initial, final = 0.0672539 4.76467e-06 Final line search alpha, max atom move = 1 4.76467e-06 Iterations, force evaluations = 486 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0929 | 7.0929 | 7.0929 | 0.0 | 97.52 Neigh | 0.026994 | 0.026994 | 0.026994 | 0.0 | 0.37 Comm | 0.040835 | 0.040835 | 0.040835 | 0.0 | 0.56 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.01 Other | | 0.1118 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134305 ave 134305 max 134305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134305 Ave neighs/atom = 1157.8 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 : 1437747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437747 -19.614594 -19.614594 3.0611843 -0.97876055 0.45580862 9.7065048 -19.614594 0 1437800 -19.614654 -19.614654 -0.063628816 -0.099026745 -0.04520157 -0.046658133 -19.614654 0 1437900 -19.614655 -19.614655 0.010444319 0.0028798308 0.08322432 -0.054771194 -19.614655 0 1438000 -19.614655 -19.614655 -0.0068423373 0.17911683 0.0099389624 -0.20958281 -19.614655 0 1438100 -19.614656 -19.614656 -0.082123284 -0.22318439 0.20868107 -0.23186654 -19.614656 0 1438200 -19.614656 -19.614656 -0.0056448294 0.013496858 -0.012074022 -0.018357325 -19.614656 0 1438300 -19.614656 -19.614656 -7.3879018e-05 -0.00051474941 5.3854264e-05 0.0002392581 -19.614656 0 1438367 -19.614656 -19.614656 8.9946378e-05 0.00012261283 0.00014304258 4.183719e-06 -19.614656 0 Loop time of 9.27477 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6145940921 -19.6146561165 -19.6146561165 Force two-norm initial, final = 0.0418056 1.04244e-06 Force max component initial, final = 0.0408721 6.02385e-07 Final line search alpha, max atom move = 1 6.02385e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0598 | 9.0598 | 9.0598 | 0.0 | 97.68 Neigh | 0.019873 | 0.019873 | 0.019873 | 0.0 | 0.21 Comm | 0.051421 | 0.051421 | 0.051421 | 0.0 | 0.55 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.00 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.01 Other | | 0.1427 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134289 ave 134289 max 134289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134289 Ave neighs/atom = 1157.66 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 : 1438367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438367 -19.613798 -19.613798 1.1024414 -0.34208607 0.14718318 3.5022272 -19.613798 0 1438400 -19.613811 -19.613811 0.014606768 -0.023447334 0.067856178 -0.00058853935 -19.613811 0 1438500 -19.613812 -19.613812 2.2313503e-05 0.015745316 -0.021319968 0.0056415923 -19.613812 0 1438600 -19.613812 -19.613812 -0.022938776 -0.049578999 0.099657884 -0.11889521 -19.613812 0 1438700 -19.613812 -19.613812 -0.023279891 -0.054312719 0.0039324321 -0.019459386 -19.613812 0 1438800 -19.613812 -19.613812 -0.022743643 -0.028193805 -0.0321576 -0.0078795242 -19.613812 0 1438900 -19.613812 -19.613812 0.0011410707 0.00084960216 0.00093225538 0.0016413546 -19.613812 0 1439000 -19.613812 -19.613812 -2.198368e-05 2.8471285e-05 -2.0682829e-05 -7.3739495e-05 -19.613812 0 1439086 -19.613812 -19.613812 -5.0262481e-06 -6.4568215e-05 -2.8854628e-06 5.2374934e-05 -19.613812 0 Loop time of 10.7324 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6137979265 -19.6138123007 -19.6138123007 Force two-norm initial, final = 0.0152584 3.51711e-07 Force max component initial, final = 0.0147488 2.71926e-07 Final line search alpha, max atom move = 1 2.71926e-07 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.494 | 10.494 | 10.494 | 0.0 | 97.78 Neigh | 0.011418 | 0.011418 | 0.011418 | 0.0 | 0.11 Comm | 0.059963 | 0.059963 | 0.059963 | 0.0 | 0.56 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.01 Other | | 0.1658 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134301 ave 134301 max 134301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134301 Ave neighs/atom = 1157.77 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 : 1439086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439086 -19.614401 -19.614401 -0.76194024 0.26267669 -0.11338565 -2.4351118 -19.614401 0 1439100 -19.614409 -19.614409 -0.07897482 -0.35241284 0.021294102 0.09419428 -19.614409 0 1439200 -19.614411 -19.614411 -0.028658028 -0.10229265 -0.097398766 0.11371733 -19.614411 0 1439300 -19.614411 -19.614411 -0.027327124 -0.12184697 -0.00065153449 0.040517132 -19.614411 0 1439400 -19.614411 -19.614411 -0.031143352 -0.12336052 0.012283679 0.017646783 -19.614411 0 1439500 -19.614411 -19.614411 0.014535542 0.0023521621 0.02982031 0.011434153 -19.614411 0 1439600 -19.614411 -19.614411 -0.0067335551 -0.015051391 -0.011337286 0.0061880117 -19.614411 0 1439700 -19.614411 -19.614411 -0.0038787602 -0.015422182 -0.011951773 0.015737674 -19.614411 0 1439800 -19.614411 -19.614411 -0.0033403775 -0.0042416212 -0.0048097172 -0.00096979407 -19.614411 0 1439900 -19.614411 -19.614411 0.0047749045 8.8972332e-05 0.0092830563 0.0049526848 -19.614411 0 1440000 -19.614411 -19.614411 -0.00093272674 -0.0013825597 -0.00055100296 -0.00086461753 -19.614411 0 1440100 -19.614411 -19.614411 0.0012302305 0.0017516103 0.0019159306 2.3150609e-05 -19.614411 0 1440149 -19.614411 -19.614411 5.6111238e-06 6.844824e-06 2.8158254e-06 7.1727219e-06 -19.614411 0 Loop time of 15.8322 on 1 procs for 1063 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 = -19.6144009707 -19.6144113807 -19.6144113807 Force two-norm initial, final = 0.0107498 4.59107e-07 Force max component initial, final = 0.0102553 9.71622e-08 Final line search alpha, max atom move = 0.5 4.85811e-08 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.496 | 15.496 | 15.496 | 0.0 | 97.88 Neigh | 0.0039392 | 0.0039392 | 0.0039392 | 0.0 | 0.02 Comm | 0.087275 | 0.087275 | 0.087275 | 0.0 | 0.55 Output | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.00 Modify | 0.0011108 | 0.0011108 | 0.0011108 | 0.0 | 0.01 Other | | 0.2433 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134265 ave 134265 max 134265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134265 Ave neighs/atom = 1157.46 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440149 -19.61641 -19.61641 -2.5867656 0.86563338 -0.38326972 -8.2426603 -19.61641 0 1440200 -19.616457 -19.616457 -0.402594 -0.20362518 -0.5849931 -0.41916372 -19.616457 0 1440300 -19.616458 -19.616458 -0.070840107 -0.079725385 -0.061284475 -0.07151046 -19.616458 0 1440400 -19.616458 -19.616458 0.079870902 0.051541677 0.081486342 0.10658469 -19.616458 0 1440500 -19.616458 -19.616458 -0.038659138 -0.017858614 -0.066921355 -0.031197444 -19.616458 0 1440600 -19.616459 -19.616459 0.003346074 0.015986758 0.011527814 -0.017476351 -19.616459 0 1440700 -19.616459 -19.616459 -0.00093249496 0.0052893371 0.0081073918 -0.016194214 -19.616459 0 1440800 -19.616459 -19.616459 0.0041613483 0.007981659 -0.0010571576 0.0055595433 -19.616459 0 1440900 -19.616459 -19.616459 -1.184199e-06 2.9824432e-05 3.3044589e-05 -6.6421619e-05 -19.616459 0 1441000 -19.616459 -19.616459 4.3423592e-06 -2.013142e-05 5.0205313e-06 2.8137966e-05 -19.616459 0 1441100 -19.616459 -19.616459 -7.4035625e-08 6.0059521e-08 1.0433493e-07 -3.8650132e-07 -19.616459 0 1441200 -19.616459 -19.616459 1.1378222e-08 5.1400056e-09 -3.3556137e-09 3.2350273e-08 -19.616459 0 1441204 -19.616459 -19.616459 3.5278705e-10 -2.6315612e-10 -1.618487e-10 1.483366e-09 -19.616459 0 Loop time of 15.7639 on 1 procs for 1055 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 = -19.6164097866 -19.6164587223 -19.6164587223 Force two-norm initial, final = 0.0355292 3.52203e-11 Force max component initial, final = 0.0347125 1.01521e-11 Final line search alpha, max atom move = 0.5 5.07603e-12 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.399 | 15.399 | 15.399 | 0.0 | 97.69 Neigh | 0.034468 | 0.034468 | 0.034468 | 0.0 | 0.22 Comm | 0.087423 | 0.087423 | 0.087423 | 0.0 | 0.55 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.01 Other | | 0.2411 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134252 ave 134252 max 134252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134252 Ave neighs/atom = 1157.34 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 : 1441204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441204 -19.619848 -19.619848 -4.3810997 1.3959714 -0.64455209 -13.894718 -19.619848 0 1441300 -19.619976 -19.619976 0.11958133 0.1907932 0.11184742 0.056103377 -19.619976 0 1441400 -19.619977 -19.619977 0.019264305 0.042951077 -0.027738076 0.042579915 -19.619977 0 1441500 -19.619977 -19.619977 -0.088298069 -0.072008847 -0.14075575 -0.052129611 -19.619977 0 1441600 -19.619977 -19.619977 0.025986776 0.0084265006 0.074371706 -0.0048378774 -19.619977 0 1441700 -19.619977 -19.619977 0.00030202385 -0.00035325173 0.002078229 -0.00081890568 -19.619977 0 1441800 -19.619977 -19.619977 0.00017309319 0.00016873353 0.00022396518 0.00012658084 -19.619977 0 1441900 -19.619977 -19.619977 -1.3443193e-05 1.043251e-05 -8.8762027e-05 3.7999937e-05 -19.619977 0 1441910 -19.619977 -19.619977 2.0681292e-09 1.0796611e-07 -1.2548139e-07 2.3719666e-08 -19.619977 0 Loop time of 10.5511 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6198482718 -19.6199773968 -19.6199773968 Force two-norm initial, final = 0.0597775 3.42459e-08 Force max component initial, final = 0.0585093 7.39396e-09 Final line search alpha, max atom move = 0.5 3.69698e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.291 | 10.291 | 10.291 | 0.0 | 97.54 Neigh | 0.03649 | 0.03649 | 0.03649 | 0.0 | 0.35 Comm | 0.059455 | 0.059455 | 0.059455 | 0.0 | 0.56 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.01 Other | | 0.1627 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134291 ave 134291 max 134291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134291 Ave neighs/atom = 1157.68 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 : 1441910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441910 -19.624752 -19.624752 -6.1513052 1.8598679 -0.8976819 -19.416102 -19.624752 0 1442000 -19.625 -19.625 -0.11699042 0.14319946 -0.35351849 -0.14065222 -19.625 0 1442100 -19.625001 -19.625001 0.0086043573 -0.044801453 0.062224179 0.0083903459 -19.625001 0 1442200 -19.625002 -19.625002 0.018214674 0.060498146 0.035427364 -0.041281488 -19.625002 0 1442300 -19.625002 -19.625002 0.00032149167 0.064340982 -0.037788302 -0.025588205 -19.625002 0 1442400 -19.625002 -19.625002 0.0015776257 0.0045019225 0.00043312832 -0.0002021739 -19.625002 0 1442500 -19.625002 -19.625002 -0.0007356384 -0.0005971377 -0.0011798747 -0.00042990279 -19.625002 0 1442600 -19.625002 -19.625002 0.00037520945 0.00030664518 0.00031846954 0.00050051362 -19.625002 0 1442700 -19.625002 -19.625002 4.3145103e-05 0.0003573429 -7.6775448e-05 -0.00015113214 -19.625002 0 1442800 -19.625002 -19.625002 -6.4311446e-06 -0.00032964649 0.00019494336 0.00011540969 -19.625002 0 1442900 -19.625002 -19.625002 -1.8038349e-05 5.0110525e-05 -7.6248134e-05 -2.7977437e-05 -19.625002 0 1442981 -19.625002 -19.625002 -5.2019585e-05 -6.4083719e-05 -2.849237e-05 -6.3482666e-05 -19.625002 0 Loop time of 16.0358 on 1 procs for 1071 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6247515672 -19.6250017454 -19.6250017454 Force two-norm initial, final = 0.0834563 4.00533e-07 Force max component initial, final = 0.0817454 2.69733e-07 Final line search alpha, max atom move = 1 2.69733e-07 Iterations, force evaluations = 1071 2139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.639 | 15.639 | 15.639 | 0.0 | 97.53 Neigh | 0.057564 | 0.057564 | 0.057564 | 0.0 | 0.36 Comm | 0.090534 | 0.090534 | 0.090534 | 0.0 | 0.56 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.01 Other | | 0.2469 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14259 ave 14259 max 14259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134409 ave 134409 max 134409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134409 Ave neighs/atom = 1158.7 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 : 1442981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442981 -19.631158 -19.631158 -7.8692689 2.2586796 -1.1285006 -24.737986 -19.631158 0 1443000 -19.631508 -19.631508 -0.47351675 0.79537045 -0.12762306 -2.0882977 -19.631508 0 1443100 -19.631567 -19.631567 0.079426197 0.1733701 0.052665829 0.012242663 -19.631567 0 1443200 -19.631568 -19.631568 0.097017977 0.045783354 0.11861249 0.12665809 -19.631568 0 1443300 -19.631568 -19.631568 0.039210269 0.062397476 0.04104967 0.014183659 -19.631568 0 1443400 -19.631568 -19.631568 0.0045676805 -0.0014897275 0.0096024764 0.0055902925 -19.631568 0 1443500 -19.631568 -19.631568 -0.00061709024 6.6876008e-05 -0.0011746639 -0.00074348278 -19.631568 0 1443576 -19.631568 -19.631568 -1.1040589e-08 1.6336537e-07 3.522255e-09 -2.0000939e-07 -19.631568 0 Loop time of 8.92417 on 1 procs for 595 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6311584607 -19.6315683035 -19.6315683035 Force two-norm initial, final = 0.106261 6.66798e-08 Force max component initial, final = 0.104127 1.56974e-08 Final line search alpha, max atom move = 0.5 7.8487e-09 Iterations, force evaluations = 595 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6817 | 8.6817 | 8.6817 | 0.0 | 97.28 Neigh | 0.053805 | 0.053805 | 0.053805 | 0.0 | 0.60 Comm | 0.051058 | 0.051058 | 0.051058 | 0.0 | 0.57 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.00058937 | 0.00058937 | 0.00058937 | 0.0 | 0.01 Other | | 0.1368 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134435 ave 134435 max 134435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134435 Ave neighs/atom = 1158.92 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 : 1443576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443576 -19.639092 -19.639092 -9.5324213 2.4706987 -1.3475542 -29.720408 -19.639092 0 1443600 -19.639636 -19.639636 0.80589149 2.3325753 -0.26313445 0.34823364 -19.639636 0 1443700 -19.639693 -19.639693 -0.11714291 -0.48876259 0.22833358 -0.090999725 -19.639693 0 1443800 -19.639694 -19.639694 0.031954302 0.025285848 0.075094182 -0.0045171235 -19.639694 0 1443900 -19.639694 -19.639694 -0.088084228 -0.061438033 -0.10190268 -0.10091197 -19.639694 0 1444000 -19.639694 -19.639694 0.0065179984 0.016073885 0.0023489679 0.0011311418 -19.639694 0 1444100 -19.639694 -19.639694 0.00081859037 0.0022522595 -0.0011136942 0.0013172058 -19.639694 0 1444200 -19.639694 -19.639694 0.00039041159 0.0011127343 -0.00033035744 0.00038885792 -19.639694 0 1444287 -19.639694 -19.639694 -3.6118227e-08 8.4441322e-06 -1.3134511e-05 4.5820245e-06 -19.639694 0 Loop time of 10.6845 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6390918094 -19.6396940247 -19.6396940247 Force two-norm initial, final = 0.127558 1.95918e-07 Force max component initial, final = 0.12506 5.52505e-08 Final line search alpha, max atom move = 0.5 2.76252e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.362 | 10.362 | 10.362 | 0.0 | 96.98 Neigh | 0.095657 | 0.095657 | 0.095657 | 0.0 | 0.90 Comm | 0.062931 | 0.062931 | 0.062931 | 0.0 | 0.59 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.01 Other | | 0.1631 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134395 ave 134395 max 134395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134395 Ave neighs/atom = 1158.58 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444287 -19.648525 -19.648525 -11.118667 2.5043794 -1.5394917 -34.320888 -19.648525 0 1444300 -19.649182 -19.649182 0.8128164 1.0451268 0.61928152 0.77404084 -19.649182 0 1444400 -19.649336 -19.649336 0.073475058 0.42565437 -1.1780354 0.9728062 -19.649336 0 1444500 -19.649341 -19.649341 0.0006024239 -0.0079046403 0.00031106847 0.0094008435 -19.649341 0 1444600 -19.649341 -19.649341 0.0053450317 -0.00040487119 0.024018941 -0.0075789746 -19.649341 0 1444700 -19.649341 -19.649341 -0.00018632936 -0.00075727314 -0.00031484474 0.00051312981 -19.649341 0 1444800 -19.649341 -19.649341 -0.00010098256 -0.00010701453 -0.00044633411 0.00025040097 -19.649341 0 1444900 -19.649341 -19.649341 -6.8759242e-05 0.00013140665 -0.0001085723 -0.00022911208 -19.649341 0 1444993 -19.649341 -19.649341 -2.9123205e-08 1.1829987e-05 -1.2181902e-05 2.6454498e-07 -19.649341 0 Loop time of 10.6448 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.648525427 -19.6493408179 -19.6493408179 Force two-norm initial, final = 0.147158 1.23386e-07 Force max component initial, final = 0.144365 5.12221e-08 Final line search alpha, max atom move = 0.5 2.5611e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.303 | 10.303 | 10.303 | 0.0 | 96.79 Neigh | 0.11534 | 0.11534 | 0.11534 | 0.0 | 1.08 Comm | 0.063846 | 0.063846 | 0.063846 | 0.0 | 0.60 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.00 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.01 Other | | 0.162 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134491 ave 134491 max 134491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134491 Ave neighs/atom = 1159.41 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1444993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444993 -19.659337 -19.659337 -12.429143 2.3366739 -1.6413865 -37.982717 -19.659337 0 1445000 -19.660017 -19.660017 -1.2378634 -1.245913 -1.3325702 -1.135107 -19.660017 0 1445100 -19.660328 -19.660328 0.38832757 1.1047394 -0.28684818 0.34709146 -19.660328 0 1445200 -19.660351 -19.660351 -0.54867988 0.030444692 -0.48812254 -1.1883618 -19.660351 0 1445300 -19.660356 -19.660356 -0.23188965 0.23307581 -0.46293793 -0.46580684 -19.660356 0 1445400 -19.660358 -19.660358 0.17940366 0.13712663 0.19121383 0.20987053 -19.660358 0 1445500 -19.660358 -19.660358 -0.0085311913 -0.017604167 -0.010041638 0.0020522312 -19.660358 0 1445600 -19.660358 -19.660358 0.0044797016 0.0068052444 0.015475096 -0.0088412352 -19.660358 0 1445700 -19.660358 -19.660358 -0.0027938357 -0.012913099 -0.016592371 0.021123963 -19.660358 0 1445800 -19.660358 -19.660358 6.0417359e-05 0.00077108465 -0.00031383468 -0.0002759979 -19.660358 0 1445875 -19.660358 -19.660358 -0.00093487546 -0.00038974159 -0.0014461236 -0.00096876118 -19.660358 0 Loop time of 13.3231 on 1 procs for 882 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6593369836 -19.6603581249 -19.6603581249 Force two-norm initial, final = 0.162713 7.51163e-06 Force max component initial, final = 0.159701 6.07782e-06 Final line search alpha, max atom move = 1 6.07782e-06 Iterations, force evaluations = 882 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.883 | 12.883 | 12.883 | 0.0 | 96.69 Neigh | 0.15599 | 0.15599 | 0.15599 | 0.0 | 1.17 Comm | 0.079818 | 0.079818 | 0.079818 | 0.0 | 0.60 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.01 Other | | 0.2034 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134557 ave 134557 max 134557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134557 Ave neighs/atom = 1159.97 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 : 1445875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445875 -19.671214 -19.671214 -13.327767 1.9182632 -1.6050709 -40.296494 -19.671214 0 1445900 -19.672275 -19.672275 1.0240893 2.9125701 -0.92210937 1.0818072 -19.672275 0 1446000 -19.672374 -19.672374 0.02809148 0.33298812 0.35774433 -0.60645802 -19.672374 0 1446100 -19.672385 -19.672385 -0.011660754 -0.044275197 0.0016069593 0.0076859771 -19.672385 0 1446200 -19.672385 -19.672385 0.0014073808 0.0023960734 0.00092572057 0.00090034842 -19.672385 0 1446300 -19.672385 -19.672385 7.6499042e-05 0.00021514936 0.00022029358 -0.00020594582 -19.672385 0 1446400 -19.672385 -19.672385 2.1462179e-06 -3.0512223e-06 4.3599967e-05 -3.4110091e-05 -19.672385 0 1446475 -19.672385 -19.672385 -2.3667385e-05 -1.4072517e-05 -3.8054305e-05 -1.8875332e-05 -19.672385 0 Loop time of 9.15685 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.671213676 -19.6723848628 -19.6723848628 Force two-norm initial, final = 0.172458 1.89452e-07 Force max component initial, final = 0.16935 1.59859e-07 Final line search alpha, max atom move = 1 1.59859e-07 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8037 | 8.8037 | 8.8037 | 0.0 | 96.14 Neigh | 0.15674 | 0.15674 | 0.15674 | 0.0 | 1.71 Comm | 0.05742 | 0.05742 | 0.05742 | 0.0 | 0.63 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.01 Other | | 0.1381 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134616 ave 134616 max 134616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134616 Ave neighs/atom = 1160.48 Neighbor list builds = 82 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446475 -19.683524 -19.683524 -13.502581 1.2191826 -1.3579963 -40.36893 -19.683524 0 1446500 -19.684597 -19.684597 -0.44440909 -0.71904159 -0.67598185 0.061796185 -19.684597 0 1446600 -19.684703 -19.684703 0.37653863 1.0785669 0.21074467 -0.15969566 -19.684703 0 1446700 -19.684713 -19.684713 -0.37501989 -0.216271 -0.021828164 -0.88696052 -19.684713 0 1446800 -19.684719 -19.684719 -0.14060541 -0.0086966854 -0.37021204 -0.042907507 -19.684719 0 1446900 -19.684719 -19.684719 -0.0033815463 0.00040391876 -0.020012313 0.0094637551 -19.684719 0 1447000 -19.684719 -19.684719 5.469737e-05 0.0080561743 -0.0042745899 -0.0036174923 -19.684719 0 1447100 -19.684719 -19.684719 -0.0051111365 -0.0018241996 -0.0049782908 -0.0085309191 -19.684719 0 1447190 -19.684719 -19.684719 -3.7252134e-07 -0.00012082641 0.00010005356 1.9655281e-05 -19.684719 0 Loop time of 10.793 on 1 procs for 715 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 = -19.6835242631 -19.684719433 -19.684719433 Force two-norm initial, final = 0.172606 9.35496e-07 Force max component initial, final = 0.169572 5.07232e-07 Final line search alpha, max atom move = 0.5 2.53616e-07 Iterations, force evaluations = 715 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.453 | 10.453 | 10.453 | 0.0 | 96.85 Neigh | 0.11154 | 0.11154 | 0.11154 | 0.0 | 1.03 Comm | 0.063791 | 0.063791 | 0.063791 | 0.0 | 0.59 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.00 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.01 Other | | 0.1639 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134708 ave 134708 max 134708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134708 Ave neighs/atom = 1161.28 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1447190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447190 -19.695188 -19.695188 -12.583309 0.13205127 -0.79450107 -37.087477 -19.695188 0 1447200 -19.696003 -19.696003 -3.4944167 -0.17718072 2.5214681 -12.827538 -19.696003 0 1447300 -19.696202 -19.696202 1.6781525 1.7035997 1.3254865 2.0053713 -19.696202 0 1447400 -19.696211 -19.696211 0.041187491 0.18623039 0.025933644 -0.088601556 -19.696211 0 1447500 -19.696211 -19.696211 0.057007597 0.026475301 -0.11906774 0.26361523 -19.696211 0 1447600 -19.696211 -19.696211 0.0023538302 0.0046019905 -0.00051199748 0.0029714974 -19.696211 0 1447700 -19.696211 -19.696211 0.0014799823 0.0053759679 0.00069652801 -0.001632549 -19.696211 0 1447800 -19.696211 -19.696211 2.0224737e-05 6.4735389e-05 7.7465453e-06 -1.1807724e-05 -19.696211 0 1447867 -19.696211 -19.696211 -1.7175732e-06 7.0896155e-07 -6.2874804e-06 4.2579929e-07 -19.696211 0 Loop time of 10.2458 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6951883849 -19.6962114951 -19.6962114951 Force two-norm initial, final = 0.15846 3.20832e-08 Force max component initial, final = 0.155713 2.63881e-08 Final line search alpha, max atom move = 1 2.63881e-08 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9292 | 9.9292 | 9.9292 | 0.0 | 96.91 Neigh | 0.099882 | 0.099882 | 0.099882 | 0.0 | 0.97 Comm | 0.060194 | 0.060194 | 0.060194 | 0.0 | 0.59 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.01 Other | | 0.1555 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134701 ave 134701 max 134701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134701 Ave neighs/atom = 1161.22 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 : 1447867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447867 -19.704653 -19.704653 -10.078325 -1.2127671 0.21692389 -29.239132 -19.704653 0 1447900 -19.705247 -19.705247 0.53130538 0.31493277 0.76749832 0.51148505 -19.705247 0 1448000 -19.705309 -19.705309 0.0023458751 0.014605153 0.0088565387 -0.016424066 -19.705309 0 1448100 -19.705309 -19.705309 0.07740435 0.033582289 0.18052418 0.018106575 -19.705309 0 1448200 -19.705309 -19.705309 -0.0035761328 -0.006276322 -0.0028483667 -0.0016037096 -19.705309 0 1448300 -19.705309 -19.705309 -0.0017905812 -0.008679973 0.0023070351 0.0010011944 -19.705309 0 1448400 -19.705309 -19.705309 0.00078872479 -0.00019495463 0.0029061139 -0.00034498493 -19.705309 0 1448435 -19.705309 -19.705309 -0.00021833532 -0.00033348753 -0.00011492271 -0.00020659572 -19.705309 0 Loop time of 8.56103 on 1 procs for 568 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7046533178 -19.7053093971 -19.7053093971 Force two-norm initial, final = 0.125075 1.85826e-06 Force max component initial, final = 0.122709 1.39899e-06 Final line search alpha, max atom move = 1 1.39899e-06 Iterations, force evaluations = 568 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3023 | 8.3023 | 8.3023 | 0.0 | 96.98 Neigh | 0.07696 | 0.07696 | 0.07696 | 0.0 | 0.90 Comm | 0.050365 | 0.050365 | 0.050365 | 0.0 | 0.59 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.01 Other | | 0.1306 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134756 ave 134756 max 134756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134756 Ave neighs/atom = 1161.69 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448435 -19.710195 -19.710195 -5.8296754 -2.5858009 1.6805499 -16.583775 -19.710195 0 1448500 -19.710438 -19.710438 -1.0977269 -0.61913903 -0.62971462 -2.044327 -19.710438 0 1448600 -19.710443 -19.710443 0.26093645 0.3115211 0.40878069 0.062507553 -19.710443 0 1448700 -19.710445 -19.710445 0.12012343 0.043968703 0.13024124 0.18616036 -19.710445 0 1448800 -19.710448 -19.710448 -0.23583065 -0.53104071 0.032621875 -0.20907312 -19.710448 0 1448900 -19.710448 -19.710448 -0.026693829 -0.040956262 -0.015768492 -0.023356732 -19.710448 0 1449000 -19.710449 -19.710449 -0.010261321 -0.0081016765 -0.014821021 -0.0078612669 -19.710449 0 1449100 -19.710449 -19.710449 1.0805283e-06 7.4539598e-06 1.3871876e-05 -1.8084251e-05 -19.710449 0 1449141 -19.710449 -19.710449 -1.7514019e-08 -2.0637476e-07 4.5561758e-07 -3.0178488e-07 -19.710449 0 Loop time of 10.6289 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7101953311 -19.7104485231 -19.7104485231 Force two-norm initial, final = 0.0723212 9.83153e-08 Force max component initial, final = 0.0695751 2.97209e-08 Final line search alpha, max atom move = 0.5 1.48604e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.347 | 10.347 | 10.347 | 0.0 | 97.35 Neigh | 0.059282 | 0.059282 | 0.059282 | 0.0 | 0.56 Comm | 0.06045 | 0.06045 | 0.06045 | 0.0 | 0.57 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.01 Other | | 0.1611 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134869 ave 134869 max 134869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134869 Ave neighs/atom = 1162.66 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 : 1449141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449141 -19.710684 -19.710684 -0.37435543 -3.86933 3.3692821 -0.62301847 -19.710684 0 1449200 -19.710746 -19.710746 0.012709497 -0.0091264441 0.074683576 -0.02742864 -19.710746 0 1449300 -19.71075 -19.71075 -0.0043020217 -0.0088968951 0.0034899321 -0.007499102 -19.71075 0 1449400 -19.71075 -19.71075 0.0032872281 0.0044746732 0.0021329723 0.0032540389 -19.71075 0 1449500 -19.71075 -19.71075 -0.0057721284 -0.005262439 -0.0052004511 -0.0068534953 -19.71075 0 1449600 -19.71075 -19.71075 -0.0023092002 0.0013587987 -0.0043840434 -0.0039023558 -19.71075 0 1449700 -19.71075 -19.71075 -0.00022103529 -4.0266031e-05 -4.9688993e-05 -0.00057315084 -19.71075 0 1449800 -19.71075 -19.71075 -7.2386355e-05 -0.00033167946 0.00031193284 -0.00019741244 -19.71075 0 1449850 -19.71075 -19.71075 1.3348017e-06 0.00010270326 -9.2924415e-05 -5.7744405e-06 -19.71075 0 Loop time of 10.6065 on 1 procs for 709 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 = -19.7106843926 -19.7107502072 -19.7107502072 Force two-norm initial, final = 0.0230397 1.01824e-06 Force max component initial, final = 0.0162303 4.30826e-07 Final line search alpha, max atom move = 0.5 2.15413e-07 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.373 | 10.373 | 10.373 | 0.0 | 97.80 Neigh | 0.011622 | 0.011622 | 0.011622 | 0.0 | 0.11 Comm | 0.05819 | 0.05819 | 0.05819 | 0.0 | 0.55 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.01 Other | | 0.1621 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134883 ave 134883 max 134883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134883 Ave neighs/atom = 1162.78 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 : 1449850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449850 -19.706309 -19.706309 5.1129255 -4.8297937 4.8714921 15.297078 -19.706309 0 1449900 -19.7065 -19.7065 -0.00095211643 -0.029870293 -0.04407856 0.071092503 -19.7065 0 1450000 -19.706506 -19.706506 0.11330946 0.048325085 0.16555889 0.1260444 -19.706506 0 1450100 -19.706507 -19.706507 0.037257099 0.046204619 0.079533065 -0.013966387 -19.706507 0 1450200 -19.706507 -19.706507 -0.018950757 -0.02805901 -0.017667775 -0.011125488 -19.706507 0 1450300 -19.706507 -19.706507 -0.00076474725 -0.00066543483 -0.00052917024 -0.0010996367 -19.706507 0 1450400 -19.706507 -19.706507 -0.00032111921 -0.00062851518 0.00087370802 -0.0012085505 -19.706507 0 1450500 -19.706507 -19.706507 -3.2657242e-05 -5.3306413e-05 -5.3395996e-05 8.7306834e-06 -19.706507 0 1450600 -19.706507 -19.706507 -4.2407493e-05 -8.1900349e-05 -2.983711e-05 -1.5485021e-05 -19.706507 0 1450700 -19.706507 -19.706507 2.2830761e-06 3.2101943e-06 2.36623e-06 1.272804e-06 -19.706507 0 1450728 -19.706507 -19.706507 -6.166926e-07 -4.9646467e-07 -5.5802628e-07 -7.9558687e-07 -19.706507 0 Loop time of 13.1548 on 1 procs for 878 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7063086739 -19.7065070474 -19.7065070474 Force two-norm initial, final = 0.071714 4.65064e-09 Force max component initial, final = 0.0641645 3.33699e-09 Final line search alpha, max atom move = 1 3.33699e-09 Iterations, force evaluations = 878 1753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.854 | 12.854 | 12.854 | 0.0 | 97.71 Neigh | 0.026573 | 0.026573 | 0.026573 | 0.0 | 0.20 Comm | 0.072819 | 0.072819 | 0.072819 | 0.0 | 0.55 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.01 Other | | 0.2 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134824 ave 134824 max 134824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134824 Ave neighs/atom = 1162.28 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 : 1450728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450728 -19.6985 -19.6985 9.3214748 -5.3707901 5.7886389 27.546575 -19.6985 0 1450800 -19.698983 -19.698983 -0.34479981 -0.021565804 -1.1642925 0.15145883 -19.698983 0 1450900 -19.69899 -19.69899 -0.015796704 -0.094782495 -0.036072326 0.083464711 -19.69899 0 1451000 -19.698992 -19.698992 -0.12228184 -0.079514054 -0.042536832 -0.24479465 -19.698992 0 1451100 -19.698994 -19.698994 -0.014027079 0.0068485655 0.094713787 -0.14364359 -19.698994 0 1451200 -19.698995 -19.698995 -0.017007795 -0.012451254 -0.03510086 -0.0034712708 -19.698995 0 1451300 -19.698995 -19.698995 -0.0013141185 -0.019255414 0.05997466 -0.044661601 -19.698995 0 1451400 -19.698995 -19.698995 0.0062501313 -0.00060702635 -0.0058905022 0.025247922 -19.698995 0 1451500 -19.698995 -19.698995 0.00076349133 -0.0026939789 0.0033581919 0.001626261 -19.698995 0 1451545 -19.698995 -19.698995 -0.00090831585 -0.00079606743 -0.0011071826 -0.00082169748 -19.698995 0 Loop time of 12.3042 on 1 procs for 817 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.698499763 -19.6989949105 -19.6989949105 Force two-norm initial, final = 0.122311 8.8498e-06 Force max component initial, final = 0.115563 4.64559e-06 Final line search alpha, max atom move = 1 4.64559e-06 Iterations, force evaluations = 817 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.965 | 11.965 | 11.965 | 0.0 | 97.24 Neigh | 0.080362 | 0.080362 | 0.080362 | 0.0 | 0.65 Comm | 0.071269 | 0.071269 | 0.071269 | 0.0 | 0.58 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.00 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.01 Other | | 0.1869 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134817 ave 134817 max 134817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134817 Ave neighs/atom = 1162.22 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 : 1451545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451545 -19.689079 -19.689079 11.674445 -5.4904258 6.0344238 34.479338 -19.689079 0 1451600 -19.689767 -19.689767 -0.89331574 -0.60430439 -0.82999911 -1.2456437 -19.689767 0 1451700 -19.689805 -19.689805 -0.28869173 -0.3139521 -0.70614081 0.15401771 -19.689805 0 1451800 -19.689805 -19.689805 0.00085471706 -0.0022920564 -0.0014961183 0.0063523258 -19.689805 0 1451900 -19.689805 -19.689805 -0.0012177244 -0.0015228434 -0.0026574496 0.00052711971 -19.689805 0 1452000 -19.689805 -19.689805 -0.001538117 -0.0014772772 -0.0021824596 -0.00095461428 -19.689805 0 1452100 -19.689805 -19.689805 -0.0051707948 -0.0043815957 -0.0060128324 -0.0051179564 -19.689805 0 1452200 -19.689805 -19.689805 -0.00068140173 -0.00048675643 -0.00067570446 -0.00088174429 -19.689805 0 1452257 -19.689805 -19.689805 -4.0659636e-06 -4.7328133e-06 -3.5416878e-06 -3.9233896e-06 -19.689805 0 Loop time of 10.7128 on 1 procs for 712 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 = -19.6890793353 -19.6898053163 -19.6898053163 Force two-norm initial, final = 0.151203 1.18337e-07 Force max component initial, final = 0.144685 2.36715e-08 Final line search alpha, max atom move = 0.5 1.18357e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.421 | 10.421 | 10.421 | 0.0 | 97.28 Neigh | 0.065423 | 0.065423 | 0.065423 | 0.0 | 0.61 Comm | 0.061559 | 0.061559 | 0.061559 | 0.0 | 0.57 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.01 Other | | 0.1635 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134764 ave 134764 max 134764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134764 Ave neighs/atom = 1161.76 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452257 -19.679502 -19.679502 12.241674 -5.2912906 5.6902424 36.326072 -19.679502 0 1452300 -19.680248 -19.680248 -0.49747425 -0.7658224 -0.32625307 -0.40034727 -19.680248 0 1452400 -19.680287 -19.680287 -0.036435109 -0.013281766 -0.023431561 -0.072592001 -19.680287 0 1452500 -19.680288 -19.680288 0.017765218 0.040031494 -0.11274228 0.12600644 -19.680288 0 1452600 -19.680288 -19.680288 0.032470414 0.019562753 0.052326165 0.025522324 -19.680288 0 1452700 -19.680288 -19.680288 -0.00012110947 -0.0027973932 -0.0037172776 0.0061513424 -19.680288 0 1452800 -19.680288 -19.680288 1.0770454e-05 0.0022243021 -0.0018383703 -0.00035362044 -19.680288 0 1452900 -19.680288 -19.680288 1.6272365e-05 -0.00027210642 6.2025076e-05 0.00025889844 -19.680288 0 1452973 -19.680288 -19.680288 9.0865216e-08 -2.0993343e-06 2.3952337e-08 2.3479776e-06 -19.680288 0 Loop time of 10.798 on 1 procs for 716 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 = -19.6795020945 -19.6802880988 -19.6802880988 Force two-norm initial, final = 0.158549 7.3023e-08 Force max component initial, final = 0.152486 1.67587e-08 Final line search alpha, max atom move = 0.5 8.37937e-09 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.481 | 10.481 | 10.481 | 0.0 | 97.07 Neigh | 0.088341 | 0.088341 | 0.088341 | 0.0 | 0.82 Comm | 0.06342 | 0.06342 | 0.06342 | 0.0 | 0.59 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.01 Other | | 0.164 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134732 ave 134732 max 134732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134732 Ave neighs/atom = 1161.48 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452973 -19.670656 -19.670656 11.565218 -4.8254278 5.0317632 34.489319 -19.670656 0 1453000 -19.671299 -19.671299 -1.1258901 -0.93339478 -0.77488775 -1.6693879 -19.671299 0 1453100 -19.671359 -19.671359 -0.07992587 0.37304006 -0.20692812 -0.40588955 -19.671359 0 1453200 -19.671359 -19.671359 -0.18724491 -0.065805977 -0.24645136 -0.2494774 -19.671359 0 1453300 -19.67136 -19.67136 -0.023111156 -0.015660825 -0.087638802 0.03396616 -19.67136 0 1453400 -19.67136 -19.67136 -0.0022637093 0.035621173 0.026405345 -0.068817646 -19.67136 0 1453500 -19.67136 -19.67136 0.028648295 -0.0097032065 -0.00029382083 0.095941913 -19.67136 0 1453600 -19.67136 -19.67136 -0.045916596 -0.04320381 -0.040835477 -0.053710502 -19.67136 0 1453700 -19.67136 -19.67136 0.0033895252 0.0029184788 0.0034829224 0.0037671743 -19.67136 0 1453800 -19.67136 -19.67136 -3.921198e-06 -0.00030833607 -0.00020606739 0.00050263987 -19.67136 0 1453900 -19.67136 -19.67136 9.7331391e-05 0.00035001742 0.00027562519 -0.00033364844 -19.67136 0 1454000 -19.67136 -19.67136 -0.00012150445 -0.0017102072 0.00016278 0.0011829139 -19.67136 0 1454040 -19.67136 -19.67136 9.1092529e-07 -2.9477085e-05 2.4326258e-05 7.8836023e-06 -19.67136 0 Loop time of 15.9873 on 1 procs for 1067 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 = -19.6706564114 -19.6713597348 -19.6713597348 Force two-norm initial, final = 0.150206 3.00316e-07 Force max component initial, final = 0.144828 1.23836e-07 Final line search alpha, max atom move = 0.5 6.19179e-08 Iterations, force evaluations = 1067 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.59 | 15.59 | 15.59 | 0.0 | 97.52 Neigh | 0.060753 | 0.060753 | 0.060753 | 0.0 | 0.38 Comm | 0.089783 | 0.089783 | 0.089783 | 0.0 | 0.56 Output | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.00 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.01 Other | | 0.2451 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134645 ave 134645 max 134645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134645 Ave neighs/atom = 1160.73 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454040 -19.66301 -19.66301 10.138964 -4.1997396 4.2295491 30.387082 -19.66301 0 1454100 -19.663542 -19.663542 -0.76484306 -0.64334667 -0.56470765 -1.0864748 -19.663542 0 1454200 -19.663555 -19.663555 -0.15224887 0.44152468 -0.68162231 -0.21664899 -19.663555 0 1454300 -19.663557 -19.663557 0.1985308 0.31922531 0.24862898 0.02773812 -19.663557 0 1454400 -19.663557 -19.663557 0.088837615 0.14357982 0.053044741 0.069888285 -19.663557 0 1454500 -19.663557 -19.663557 0.0029895284 0.0020539488 0.0019408661 0.0049737704 -19.663557 0 1454600 -19.663557 -19.663557 -0.00065105122 -0.010083529 -0.0093587637 0.017489139 -19.663557 0 1454700 -19.663557 -19.663557 -0.0010538447 -0.0012073302 -0.0012216536 -0.00073255038 -19.663557 0 1454753 -19.663557 -19.663557 2.536401e-06 -2.729037e-05 -1.992499e-05 5.4824563e-05 -19.663557 0 Loop time of 10.7044 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.663009631 -19.6635571695 -19.6635571695 Force two-norm initial, final = 0.13221 8.58821e-07 Force max component initial, final = 0.127647 2.30295e-07 Final line search alpha, max atom move = 0.5 1.15147e-07 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.43 | 10.43 | 10.43 | 0.0 | 97.44 Neigh | 0.049558 | 0.049558 | 0.049558 | 0.0 | 0.46 Comm | 0.060397 | 0.060397 | 0.060397 | 0.0 | 0.56 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.01 Other | | 0.1634 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134621 ave 134621 max 134621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134621 Ave neighs/atom = 1160.53 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 : 1454753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454753 -19.656784 -19.656784 8.3044111 -3.4288231 3.3497569 24.9923 -19.656784 0 1454800 -19.657138 -19.657138 -0.41081876 -0.21511604 -0.36743867 -0.64990157 -19.657138 0 1454900 -19.657157 -19.657157 0.0034049915 -0.10202726 0.0014706662 0.11077157 -19.657157 0 1455000 -19.657158 -19.657158 0.075559192 0.041927468 0.017524651 0.16722546 -19.657158 0 1455100 -19.657158 -19.657158 0.0534353 0.055045669 -0.019110115 0.12437034 -19.657158 0 1455200 -19.657159 -19.657159 -0.00082772196 0.01819653 -0.01261544 -0.0080642557 -19.657159 0 1455300 -19.657159 -19.657159 0.0084550559 0.02823051 -0.0087357219 0.0058703793 -19.657159 0 1455400 -19.657159 -19.657159 -0.00065414951 -0.0016959192 -0.00067478096 0.0004082516 -19.657159 0 1455474 -19.657159 -19.657159 -1.836852e-06 -1.1580732e-05 9.231845e-06 -3.161669e-06 -19.657159 0 Loop time of 10.833 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6567835189 -19.6571587341 -19.6571587341 Force two-norm initial, final = 0.108675 3.09525e-07 Force max component initial, final = 0.105018 6.88953e-08 Final line search alpha, max atom move = 0.5 3.44476e-08 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.552 | 10.552 | 10.552 | 0.0 | 97.40 Neigh | 0.053629 | 0.053629 | 0.053629 | 0.0 | 0.50 Comm | 0.061378 | 0.061378 | 0.061378 | 0.0 | 0.57 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.01 Other | | 0.1652 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134592 ave 134592 max 134592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134592 Ave neighs/atom = 1160.28 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 : 1455474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455474 -19.652069 -19.652069 6.2990055 -2.6115379 2.4789899 19.029564 -19.652069 0 1455500 -19.652266 -19.652266 -4.0778215 -4.6968004 -4.6127502 -2.9239138 -19.652266 0 1455600 -19.652291 -19.652291 0.018026483 0.028909798 0.01283525 0.012334402 -19.652291 0 1455700 -19.652291 -19.652291 0.055282678 0.12307356 -0.0014611551 0.044235633 -19.652291 0 1455800 -19.652291 -19.652291 0.0099473836 0.0062386782 0.017102439 0.0065010341 -19.652291 0 1455900 -19.652291 -19.652291 -0.008729983 -0.0066797251 -0.0083802985 -0.011129925 -19.652291 0 1456000 -19.652291 -19.652291 0.0080266535 0.0091644638 0.0081607569 0.0067547399 -19.652291 0 1456100 -19.652291 -19.652291 0.0078939123 0.012970598 0.021974001 -0.011262862 -19.652291 0 1456200 -19.652291 -19.652291 -0.0040229705 -0.016016868 0.0097294465 -0.0057814897 -19.652291 0 1456300 -19.652291 -19.652291 0.0013829313 -0.00015831743 0.0057106039 -0.0014034924 -19.652291 0 1456400 -19.652291 -19.652291 0.0096010653 0.0050995112 0.014415629 0.0092880554 -19.652291 0 1456500 -19.652291 -19.652291 0.00038940591 -0.0035653592 0.00021384208 0.0045197348 -19.652291 0 1456600 -19.652291 -19.652291 7.9417105e-05 0.00017375899 0.00012298405 -5.849173e-05 -19.652291 0 1456700 -19.652291 -19.652291 2.3181534e-05 2.5987759e-05 2.2474689e-05 2.1082154e-05 -19.652291 0 1456800 -19.652291 -19.652291 2.1384785e-06 2.2538775e-07 1.2810174e-06 4.9090303e-06 -19.652291 0 1456900 -19.652291 -19.652291 2.8689977e-07 1.0970837e-06 1.1106511e-06 -1.3470354e-06 -19.652291 0 1456908 -19.652291 -19.652291 2.364961e-07 2.6877477e-07 2.747678e-07 1.6594571e-07 -19.652291 0 Loop time of 21.4293 on 1 procs for 1434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6520686496 -19.652291176 -19.652291176 Force two-norm initial, final = 0.0827319 1.85344e-09 Force max component initial, final = 0.0799839 1.1551e-09 Final line search alpha, max atom move = 1 1.1551e-09 Iterations, force evaluations = 1434 2860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.926 | 20.926 | 20.926 | 0.0 | 97.65 Neigh | 0.053556 | 0.053556 | 0.053556 | 0.0 | 0.25 Comm | 0.11925 | 0.11925 | 0.11925 | 0.0 | 0.56 Output | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.00 Modify | 0.0015769 | 0.0015769 | 0.0015769 | 0.0 | 0.01 Other | | 0.3282 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134486 ave 134486 max 134486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134486 Ave neighs/atom = 1159.36 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456908 -19.648894 -19.648894 4.2380748 -1.7491535 1.6425226 12.820855 -19.648894 0 1457000 -19.648999 -19.648999 0.010748052 0.023653101 0.020442012 -0.011850957 -19.648999 0 1457100 -19.649 -19.649 -0.021460308 -0.0083919023 -0.028792024 -0.027196997 -19.649 0 1457200 -19.649 -19.649 0.036903889 0.010466985 0.064768961 0.035475721 -19.649 0 1457300 -19.649 -19.649 -0.046324183 -0.021451167 -0.073328361 -0.044193022 -19.649 0 1457400 -19.649 -19.649 -0.038095682 -0.01223712 -0.033796067 -0.068253859 -19.649 0 1457500 -19.649 -19.649 -0.028258348 -0.047347515 -0.0024670676 -0.03496046 -19.649 0 1457600 -19.649 -19.649 0.0058074218 -0.0054147432 0.0046764102 0.018160598 -19.649 0 1457700 -19.649 -19.649 -0.0034680063 -0.0036778513 -0.0018341696 -0.004891998 -19.649 0 1457800 -19.649 -19.649 -0.0011184477 -0.0008407791 -0.00024394801 -0.0022706159 -19.649 0 1457900 -19.649 -19.649 -3.5581901e-05 -0.00011897611 -7.3633662e-05 8.5864065e-05 -19.649 0 1458000 -19.649 -19.649 -6.6529172e-05 -9.4334014e-05 -5.1846831e-05 -5.3406671e-05 -19.649 0 1458100 -19.649 -19.649 -9.8093172e-06 -8.076728e-06 -1.586954e-05 -5.4816834e-06 -19.649 0 1458200 -19.649 -19.649 -2.1384788e-06 -3.2397811e-05 9.9089117e-06 1.6073463e-05 -19.649 0 1458300 -19.649 -19.649 1.7087392e-07 2.1324179e-07 -2.1324923e-07 5.1262921e-07 -19.649 0 1458400 -19.649 -19.649 -1.9540192e-08 4.1493695e-07 -1.394082e-07 -3.3414933e-07 -19.649 0 1458500 -19.649 -19.649 -3.9430246e-08 -4.7005456e-08 -1.2380736e-09 -7.0047209e-08 -19.649 0 1458545 -19.649 -19.649 -2.2481906e-09 -2.9517351e-09 -1.9606433e-09 -1.8321935e-09 -19.649 0 Loop time of 24.4534 on 1 procs for 1637 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6488941323 -19.6490003561 -19.6490003561 Force two-norm initial, final = 0.0557573 2.00728e-11 Force max component initial, final = 0.053899 1.24111e-11 Final line search alpha, max atom move = 1 1.24111e-11 Iterations, force evaluations = 1637 3268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.906 | 23.906 | 23.906 | 0.0 | 97.76 Neigh | 0.034402 | 0.034402 | 0.034402 | 0.0 | 0.14 Comm | 0.13484 | 0.13484 | 0.13484 | 0.0 | 0.55 Output | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.00 Modify | 0.0017855 | 0.0017855 | 0.0017855 | 0.0 | 0.01 Other | | 0.3755 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134469 ave 134469 max 134469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134469 Ave neighs/atom = 1159.22 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 : 1458545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458545 -19.647265 -19.647265 2.1759489 -0.91133132 0.82467717 6.6145009 -19.647265 0 1458600 -19.647298 -19.647298 0.084254958 -0.12000966 0.2097372 0.16303733 -19.647298 0 1458700 -19.647299 -19.647299 -0.0029542899 0.0011385463 -0.028203806 0.01820239 -19.647299 0 1458800 -19.647299 -19.647299 0.0097165176 0.013045304 0.01728245 -0.0011782012 -19.647299 0 1458900 -19.647299 -19.647299 0.00098835664 0.00064077069 0.0013535109 0.00097078835 -19.647299 0 1459000 -19.647299 -19.647299 0.00064303986 -0.0011217416 0.00015163876 0.0028992225 -19.647299 0 1459100 -19.647299 -19.647299 -2.5888066e-05 -2.7712684e-05 6.2426259e-06 -5.6194139e-05 -19.647299 0 1459172 -19.647299 -19.647299 -7.6198355e-07 1.142238e-05 5.3920453e-06 -1.9100376e-05 -19.647299 0 Loop time of 9.36185 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6472652511 -19.6472990997 -19.6472990997 Force two-norm initial, final = 0.0288461 9.82593e-08 Force max component initial, final = 0.0278114 8.03093e-08 Final line search alpha, max atom move = 1 8.03093e-08 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1539 | 9.1539 | 9.1539 | 0.0 | 97.78 Neigh | 0.011487 | 0.011487 | 0.011487 | 0.0 | 0.12 Comm | 0.051609 | 0.051609 | 0.051609 | 0.0 | 0.55 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.01 Other | | 0.144 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134482 ave 134482 max 134482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134482 Ave neighs/atom = 1159.33 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 : 1459172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459172 -19.647181 -19.647181 0.17426533 0.00092707906 0.073236212 0.4486327 -19.647181 0 1459200 -19.647188 -19.647188 0.040008001 0.1625938 0.0031485685 -0.045718361 -19.647188 0 1459300 -19.647188 -19.647188 -0.010646395 0.092008668 -0.095671939 -0.028275913 -19.647188 0 1459400 -19.647189 -19.647189 -0.060677566 0.016070019 -0.10374471 -0.094358005 -19.647189 0 1459500 -19.647189 -19.647189 0.04145691 0.078273405 -0.027996056 0.074093381 -19.647189 0 1459600 -19.647189 -19.647189 -0.0083082958 -0.025436634 -0.014531762 0.015043509 -19.647189 0 1459700 -19.647189 -19.647189 0.013503694 0.015817168 0.012271003 0.012422911 -19.647189 0 1459800 -19.647189 -19.647189 -0.0024266414 -8.0086612e-05 0.00071109998 -0.0079109376 -19.647189 0 1459900 -19.647189 -19.647189 -0.00083655457 0.00073008305 0.00047932685 -0.0037190736 -19.647189 0 1460000 -19.647189 -19.647189 0.00058535512 0.00036065363 0.00038327706 0.0010121347 -19.647189 0 1460100 -19.647189 -19.647189 -2.5222908e-05 -3.0934532e-05 -3.0100781e-05 -1.463341e-05 -19.647189 0 1460200 -19.647189 -19.647189 1.0278094e-06 3.1945399e-06 2.9352962e-06 -3.0464081e-06 -19.647189 0 1460300 -19.647189 -19.647189 -7.015983e-07 -7.1222564e-07 -6.4751015e-07 -7.450591e-07 -19.647189 0 1460400 -19.647189 -19.647189 -1.4794742e-07 -1.3289536e-07 -4.5916438e-07 1.4821748e-07 -19.647189 0 1460500 -19.647189 -19.647189 -3.4976758e-09 -1.1551886e-08 6.1159021e-09 -5.0570431e-09 -19.647189 0 1460600 -19.647189 -19.647189 -1.1421972e-10 -1.0007423e-10 -1.2576713e-10 -1.168178e-10 -19.647189 0 1460625 -19.647189 -19.647189 -1.4948055e-11 5.2932302e-13 2.8661266e-11 -7.4034753e-11 -19.647189 0 Loop time of 21.6733 on 1 procs for 1453 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6471814137 -19.6471887813 -19.6471887813 Force two-norm initial, final = 0.00323393 3.89997e-13 Force max component initial, final = 0.00188646 3.1131e-13 Final line search alpha, max atom move = 1 3.1131e-13 Iterations, force evaluations = 1453 2902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.215 | 21.215 | 21.215 | 0.0 | 97.89 Neigh | 0.0038817 | 0.0038817 | 0.0038817 | 0.0 | 0.02 Comm | 0.11862 | 0.11862 | 0.11862 | 0.0 | 0.55 Output | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.00 Modify | 0.001544 | 0.001544 | 0.001544 | 0.0 | 0.01 Other | | 0.3332 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134505 ave 134505 max 134505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134505 Ave neighs/atom = 1159.53 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 : 1460625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460625 -19.648642 -19.648642 -1.8029948 0.77618549 -0.68761631 -5.4975537 -19.648642 0 1460700 -19.648668 -19.648668 -0.039384381 -0.035102491 -0.045553505 -0.037497149 -19.648668 0 1460800 -19.648669 -19.648669 0.061341619 0.083160405 0.019326219 0.081538232 -19.648669 0 1460900 -19.648669 -19.648669 0.0033700282 -0.028740593 0.012202155 0.026648523 -19.648669 0 1461000 -19.648669 -19.648669 0.039330335 0.060260996 0.045506839 0.01222317 -19.648669 0 1461100 -19.648669 -19.648669 0.010770307 0.01820194 0.012638868 0.0014701135 -19.648669 0 1461200 -19.648669 -19.648669 0.00069059983 0.00047027548 0.00069135578 0.00091016823 -19.648669 0 1461300 -19.648669 -19.648669 0.00039428679 0.00033829307 0.00039743632 0.00044713099 -19.648669 0 1461330 -19.648669 -19.648669 -6.0573018e-07 3.2449389e-05 -3.5689143e-05 1.4225638e-06 -19.648669 0 Loop time of 10.5416 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6486421353 -19.6486687122 -19.6486687122 Force two-norm initial, final = 0.0240232 2.76139e-07 Force max component initial, final = 0.0231169 1.50062e-07 Final line search alpha, max atom move = 1 1.50062e-07 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.301 | 10.301 | 10.301 | 0.0 | 97.72 Neigh | 0.018995 | 0.018995 | 0.018995 | 0.0 | 0.18 Comm | 0.058558 | 0.058558 | 0.058558 | 0.0 | 0.56 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.01 Other | | 0.1623 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134512 ave 134512 max 134512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134512 Ave neighs/atom = 1159.59 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 : 1461330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461330 -19.65165 -19.65165 -3.7243418 1.5685801 -1.4277816 -11.313824 -19.65165 0 1461400 -19.651735 -19.651735 0.038556219 -0.1851304 0.12582031 0.17497875 -19.651735 0 1461500 -19.651737 -19.651737 0.12171647 0.34587411 0.1394321 -0.1201568 -19.651737 0 1461600 -19.651738 -19.651738 0.11704024 -0.02553939 0.21803849 0.15862162 -19.651738 0 1461700 -19.65174 -19.65174 0.064087839 0.15086001 0.021486206 0.019917298 -19.65174 0 1461800 -19.65174 -19.65174 -0.013461928 0.019867175 -0.019781555 -0.040471403 -19.65174 0 1461900 -19.65174 -19.65174 0.0029348341 -0.030832692 0.029543266 0.010093928 -19.65174 0 1462000 -19.65174 -19.65174 -0.0013082055 0.0012092742 -0.0067910412 0.0016571505 -19.65174 0 1462100 -19.65174 -19.65174 -0.002342182 -0.0023984957 -0.0044330356 -0.00019501467 -19.65174 0 1462200 -19.65174 -19.65174 0.00041641202 -0.0019687524 0.00092580483 0.0022921836 -19.65174 0 1462300 -19.65174 -19.65174 0.00065925969 0.00065415714 0.0014332767 -0.00010965475 -19.65174 0 1462387 -19.65174 -19.65174 -9.9000028e-07 -4.82863e-06 2.4604327e-06 -6.0180351e-07 -19.65174 0 Loop time of 15.8132 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6516500745 -19.6517397342 -19.6517397342 Force two-norm initial, final = 0.0492083 1.25791e-06 Force max component initial, final = 0.0475709 3.35404e-07 Final line search alpha, max atom move = 0.5 1.67702e-07 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.457 | 15.457 | 15.457 | 0.0 | 97.74 Neigh | 0.024759 | 0.024759 | 0.024759 | 0.0 | 0.16 Comm | 0.087347 | 0.087347 | 0.087347 | 0.0 | 0.55 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.01 Other | | 0.243 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134527 ave 134527 max 134527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134527 Ave neighs/atom = 1159.72 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 : 1462387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462387 -19.656199 -19.656199 -5.5356947 2.311466 -2.1369672 -16.781583 -19.656199 0 1462400 -19.656357 -19.656357 0.15234631 4.9483738 -1.5154341 -2.9759007 -19.656357 0 1462500 -19.656385 -19.656385 -0.34464919 -0.83779764 0.079025671 -0.2751756 -19.656385 0 1462600 -19.656389 -19.656389 0.073273406 0.26922781 0.2725065 -0.32191409 -19.656389 0 1462700 -19.65639 -19.65639 -0.13804899 -0.13485129 -0.26028867 -0.019007004 -19.65639 0 1462800 -19.656392 -19.656392 -0.00031456461 -0.0046834409 0.0071352081 -0.0033954611 -19.656392 0 1462900 -19.656392 -19.656392 0.016083104 0.0069868489 0.017440436 0.023822026 -19.656392 0 1463000 -19.656392 -19.656392 0.001165445 0.0018508589 0.0026762956 -0.0010308195 -19.656392 0 1463100 -19.656392 -19.656392 -5.2084938e-06 5.2022894e-05 -7.6648415e-05 9.0000399e-06 -19.656392 0 1463200 -19.656392 -19.656392 5.2907199e-07 3.539314e-05 -4.0037111e-05 6.231187e-06 -19.656392 0 1463300 -19.656392 -19.656392 1.525302e-07 9.4241719e-07 -7.6802881e-07 2.8320223e-07 -19.656392 0 1463381 -19.656392 -19.656392 3.5417815e-07 5.5368384e-07 1.6542275e-07 3.4342788e-07 -19.656392 0 Loop time of 14.8836 on 1 procs for 994 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6561991811 -19.6563916917 -19.6563916917 Force two-norm initial, final = 0.0729409 2.84994e-09 Force max component initial, final = 0.0705517 2.32722e-09 Final line search alpha, max atom move = 1 2.32722e-09 Iterations, force evaluations = 994 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.513 | 14.513 | 14.513 | 0.0 | 97.51 Neigh | 0.057109 | 0.057109 | 0.057109 | 0.0 | 0.38 Comm | 0.083999 | 0.083999 | 0.083999 | 0.0 | 0.56 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.01 Other | | 0.2276 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134556 ave 134556 max 134556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134556 Ave neighs/atom = 1159.97 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 : 1463381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463381 -19.662256 -19.662256 -7.2670871 2.9633281 -2.8666023 -21.897987 -19.662256 0 1463400 -19.662536 -19.662536 0.70927556 -0.59579973 1.2572047 1.4664217 -19.662536 0 1463500 -19.662583 -19.662583 -0.064795444 -0.085922698 0.030724255 -0.13918789 -19.662583 0 1463600 -19.662584 -19.662584 -0.029738298 -0.022666086 -0.03246569 -0.034083116 -19.662584 0 1463700 -19.662584 -19.662584 -0.031829773 -0.011322573 -0.15827525 0.074108504 -19.662584 0 1463800 -19.662584 -19.662584 0.0026808032 0.0057648447 0.0059996598 -0.003722095 -19.662584 0 1463900 -19.662584 -19.662584 0.00047353264 1.0982288e-05 -0.0008451741 0.0022547897 -19.662584 0 1464000 -19.662584 -19.662584 -0.00070177115 -0.00076862839 -0.00098579461 -0.00035089045 -19.662584 0 1464100 -19.662584 -19.662584 8.1145474e-06 -3.1414171e-06 -2.3567048e-06 2.9841764e-05 -19.662584 0 Loop time of 10.7917 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6622558066 -19.6625840065 -19.6625840065 Force two-norm initial, final = 0.0951583 2.57719e-07 Force max component initial, final = 0.0920435 1.25435e-07 Final line search alpha, max atom move = 0.5 6.27177e-08 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.499 | 10.499 | 10.499 | 0.0 | 97.29 Neigh | 0.064466 | 0.064466 | 0.064466 | 0.0 | 0.60 Comm | 0.061796 | 0.061796 | 0.061796 | 0.0 | 0.57 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.01 Other | | 0.1651 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134600 ave 134600 max 134600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134600 Ave neighs/atom = 1160.34 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 : 1464100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464100 -19.669723 -19.669723 -8.7538128 3.5897427 -3.535897 -26.315284 -19.669723 0 1464200 -19.670191 -19.670191 0.32252751 -0.4829679 1.3074229 0.14312757 -19.670191 0 1464300 -19.670204 -19.670204 -0.0066917344 -0.0045757537 -0.017886132 0.0023866828 -19.670204 0 1464400 -19.670204 -19.670204 -0.050624175 -0.028214606 0.034394991 -0.15805291 -19.670204 0 1464500 -19.670204 -19.670204 0.052110424 0.049209371 0.041955713 0.065166188 -19.670204 0 1464600 -19.670204 -19.670204 0.0022538189 0.015599197 -0.0047798638 -0.004057877 -19.670204 0 1464700 -19.670204 -19.670204 -0.0011238869 -0.00037318167 -0.0016573216 -0.0013411574 -19.670204 0 1464707 -19.670204 -19.670204 -0.00028343161 -0.00036033584 6.7125377e-05 -0.00055708437 -19.670204 0 Loop time of 9.15429 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6697231537 -19.6702039834 -19.6702039834 Force two-norm initial, final = 0.114402 2.86792e-06 Force max component initial, final = 0.110582 2.34104e-06 Final line search alpha, max atom move = 1 2.34104e-06 Iterations, force evaluations = 607 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8673 | 8.8673 | 8.8673 | 0.0 | 96.87 Neigh | 0.092119 | 0.092119 | 0.092119 | 0.0 | 1.01 Comm | 0.054386 | 0.054386 | 0.054386 | 0.0 | 0.59 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.01 Other | | 0.1396 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134565 ave 134565 max 134565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134565 Ave neighs/atom = 1160.04 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 : 1464707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464707 -19.678379 -19.678379 -9.9602955 4.0556666 -4.2135154 -29.723038 -19.678379 0 1464800 -19.678983 -19.678983 0.44430692 0.79199443 0.084755596 0.45617075 -19.678983 0 1464900 -19.678993 -19.678993 -0.092159822 -0.086072341 -0.62999782 0.43959069 -19.678993 0 1465000 -19.678996 -19.678996 -0.093030128 -0.20024642 -0.29648898 0.21764501 -19.678996 0 1465100 -19.679001 -19.679001 -0.0031973943 -0.087839918 0.032462079 0.045785656 -19.679001 0 1465200 -19.679001 -19.679001 0.0014259204 0.00062338681 0.0034349457 0.00021942885 -19.679001 0 1465300 -19.679001 -19.679001 -0.00049738244 -0.0029895884 0.0052337953 -0.0037363543 -19.679001 0 1465338 -19.679001 -19.679001 0.0018512891 0.0015586451 0.0015487444 0.0024464776 -19.679001 0 Loop time of 9.47265 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6783787496 -19.679001242 -19.679001242 Force two-norm initial, final = 0.129322 1.38267e-05 Force max component initial, final = 0.124863 1.02778e-05 Final line search alpha, max atom move = 1 1.02778e-05 Iterations, force evaluations = 631 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1945 | 9.1945 | 9.1945 | 0.0 | 97.06 Neigh | 0.076696 | 0.076696 | 0.076696 | 0.0 | 0.81 Comm | 0.055438 | 0.055438 | 0.055438 | 0.0 | 0.59 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.01 Other | | 0.1451 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134592 ave 134592 max 134592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134592 Ave neighs/atom = 1160.28 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 : 1465338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465338 -19.687777 -19.687777 -10.597983 4.4506348 -4.7716031 -31.47298 -19.687777 0 1465400 -19.688463 -19.688463 -0.10692823 0.53962727 -0.04652588 -0.81388609 -19.688463 0 1465500 -19.688484 -19.688484 -0.034750751 0.0071767147 -0.051317002 -0.060111966 -19.688484 0 1465600 -19.688484 -19.688484 0.0064960174 0.042577421 0.032161304 -0.055250673 -19.688484 0 1465700 -19.688484 -19.688484 0.0087593953 0.0086368159 0.0093085271 0.008332843 -19.688484 0 1465800 -19.688484 -19.688484 -0.0015933452 -0.0011568805 -0.0011643093 -0.0024588458 -19.688484 0 1465900 -19.688484 -19.688484 0.00045781309 0.00047421282 0.00050973134 0.00038949511 -19.688484 0 1466000 -19.688484 -19.688484 -0.00010872593 -0.00017375932 -0.00014903241 -3.3860765e-06 -19.688484 0 1466044 -19.688484 -19.688484 2.2050763e-09 -1.1571233e-07 1.5928257e-07 -3.6955016e-08 -19.688484 0 Loop time of 10.6116 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6877772383 -19.6884843726 -19.6884843726 Force two-norm initial, final = 0.137189 6.13289e-09 Force max component initial, final = 0.132169 1.18703e-09 Final line search alpha, max atom move = 0.5 5.93517e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.311 | 10.311 | 10.311 | 0.0 | 97.17 Neigh | 0.076153 | 0.076153 | 0.076153 | 0.0 | 0.72 Comm | 0.061516 | 0.061516 | 0.061516 | 0.0 | 0.58 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.00075722 | 0.00075722 | 0.00075722 | 0.0 | 0.01 Other | | 0.1615 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134695 ave 134695 max 134695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134695 Ave neighs/atom = 1161.16 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 : 1466044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466044 -19.697121 -19.697121 -10.320103 4.6854064 -5.1466088 -30.499107 -19.697121 0 1466100 -19.697772 -19.697772 -1.1907085 2.2140634 -1.967582 -3.8186068 -19.697772 0 1466200 -19.697794 -19.697794 0.15269033 -0.045854002 0.011645148 0.49227985 -19.697794 0 1466300 -19.697795 -19.697795 -0.12412956 -0.13817143 -0.16892305 -0.065294209 -19.697795 0 1466400 -19.697795 -19.697795 0.15433019 0.33517008 0.22716922 -0.099348734 -19.697795 0 1466500 -19.697796 -19.697796 0.00067543054 0.0026419714 0.0015560656 -0.0021717454 -19.697796 0 1466600 -19.697796 -19.697796 1.904877e-05 0.00011320397 -0.00042068706 0.0003646294 -19.697796 0 1466642 -19.697796 -19.697796 0.00014119195 7.8298822e-05 0.00017263381 0.00017264322 -19.697796 0 Loop time of 9.01355 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6971206832 -19.6977958048 -19.6977958048 Force two-norm initial, final = 0.133502 1.22384e-06 Force max component initial, final = 0.128033 7.24788e-07 Final line search alpha, max atom move = 1 7.24788e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7426 | 8.7426 | 8.7426 | 0.0 | 96.99 Neigh | 0.079268 | 0.079268 | 0.079268 | 0.0 | 0.88 Comm | 0.053252 | 0.053252 | 0.053252 | 0.0 | 0.59 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.01 Other | | 0.1376 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134679 ave 134679 max 134679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134679 Ave neighs/atom = 1161.03 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 : 1466642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466642 -19.70515 -19.70515 -8.641339 4.778896 -5.1161713 -25.586742 -19.70515 0 1466700 -19.705614 -19.705614 -0.8927553 -0.54859398 -0.46409971 -1.6655722 -19.705614 0 1466800 -19.70564 -19.70564 -0.036970123 -0.11367866 -0.1349696 0.13773789 -19.70564 0 1466900 -19.705641 -19.705641 -0.020994017 -0.019234222 -0.042172543 -0.0015752857 -19.705641 0 1467000 -19.705641 -19.705641 0.0010330313 0.01490769 -0.013117051 0.0013084547 -19.705641 0 1467100 -19.705641 -19.705641 -0.00055532965 0.0036455173 0.02700835 -0.032319856 -19.705641 0 1467200 -19.705641 -19.705641 -0.0012987292 -0.00104554 -0.0015155552 -0.0013350926 -19.705641 0 1467300 -19.705641 -19.705641 -1.054149e-05 -2.9280603e-05 9.1988352e-05 -9.4332218e-05 -19.705641 0 1467400 -19.705641 -19.705641 -3.8490626e-05 -8.3889376e-05 -1.7197735e-05 -1.4384768e-05 -19.705641 0 1467500 -19.705641 -19.705641 2.3786478e-06 2.3806514e-06 1.6001291e-06 3.1551629e-06 -19.705641 0 1467600 -19.705641 -19.705641 1.0196797e-06 3.4555352e-06 -8.4778529e-07 4.5128917e-07 -19.705641 0 1467654 -19.705641 -19.705641 6.9979143e-09 1.6031918e-08 2.6125505e-09 2.3492744e-09 -19.705641 0 Loop time of 15.2281 on 1 procs for 1012 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7051503297 -19.7056412332 -19.7056412332 Force two-norm initial, final = 0.113211 9.85698e-11 Force max component initial, final = 0.107374 6.72479e-11 Final line search alpha, max atom move = 1 6.72479e-11 Iterations, force evaluations = 1012 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.818 | 14.818 | 14.818 | 0.0 | 97.31 Neigh | 0.089836 | 0.089836 | 0.089836 | 0.0 | 0.59 Comm | 0.086918 | 0.086918 | 0.086918 | 0.0 | 0.57 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.01 Other | | 0.232 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134793 ave 134793 max 134793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134793 Ave neighs/atom = 1162.01 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 : 1467654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467654 -19.710217 -19.710217 -5.3321923 4.5131632 -4.6374615 -15.872279 -19.710217 0 1467700 -19.710427 -19.710427 -0.48808456 0.21139341 -0.69828218 -0.97736491 -19.710427 0 1467800 -19.710436 -19.710436 0.13044533 0.2782426 0.19072667 -0.07763327 -19.710436 0 1467900 -19.710437 -19.710437 0.18103058 0.39023859 -0.059434306 0.21228745 -19.710437 0 1468000 -19.710437 -19.710437 0.0067670281 -0.020563711 0.048001838 -0.0071370428 -19.710437 0 1468100 -19.710438 -19.710438 -0.010392573 -0.0099306651 0.01099676 -0.032243815 -19.710438 0 1468200 -19.710438 -19.710438 -0.033780493 -0.073412447 0.03616594 -0.06409497 -19.710438 0 1468300 -19.710438 -19.710438 -0.019203384 -0.055902107 -0.023050254 0.021342209 -19.710438 0 1468400 -19.710438 -19.710438 0.0037288979 0.0019075855 0.012950056 -0.0036709483 -19.710438 0 1468500 -19.710438 -19.710438 0.00093775028 0.002309253 -0.00023076288 0.00073476074 -19.710438 0 1468600 -19.710438 -19.710438 0.00037348281 8.9702348e-05 0.00034807821 0.00068266787 -19.710438 0 1468700 -19.710438 -19.710438 3.6751198e-05 3.2744401e-05 6.7318992e-05 1.0190201e-05 -19.710438 0 1468800 -19.710438 -19.710438 -9.3353048e-07 -7.2861661e-07 -1.6536048e-06 -4.1837002e-07 -19.710438 0 1468871 -19.710438 -19.710438 2.2122644e-08 -4.3963859e-08 -7.6835421e-09 1.1801533e-07 -19.710438 0 Loop time of 18.2859 on 1 procs for 1217 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7102174614 -19.7104378348 -19.7104378348 Force two-norm initial, final = 0.0732379 5.87318e-10 Force max component initial, final = 0.0665892 4.95134e-10 Final line search alpha, max atom move = 1 4.95134e-10 Iterations, force evaluations = 1217 2431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.845 | 17.845 | 17.845 | 0.0 | 97.59 Neigh | 0.057319 | 0.057319 | 0.057319 | 0.0 | 0.31 Comm | 0.1021 | 0.1021 | 0.1021 | 0.0 | 0.56 Output | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.00 Modify | 0.0012729 | 0.0012729 | 0.0012729 | 0.0 | 0.01 Other | | 0.2795 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134885 ave 134885 max 134885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134885 Ave neighs/atom = 1162.8 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 : 1468871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468871 -19.710755 -19.710755 -0.29464359 3.9323689 -3.5347695 -1.2815301 -19.710755 0 1468900 -19.710811 -19.710811 0.020357291 1.7669803 -1.2064456 -0.49946279 -19.710811 0 1469000 -19.710819 -19.710819 0.14054019 0.49823899 -0.30287088 0.22625247 -19.710819 0 1469100 -19.71082 -19.71082 0.055668014 -0.13529911 0.12594127 0.17636187 -19.71082 0 1469200 -19.71082 -19.71082 0.015930148 0.090845167 0.0011239078 -0.044178632 -19.71082 0 1469300 -19.71082 -19.71082 0.058658776 0.099023646 0.0081572716 0.068795411 -19.71082 0 1469400 -19.71082 -19.71082 -0.0075798872 -0.020399337 0.020756215 -0.02309654 -19.71082 0 1469500 -19.71082 -19.71082 -0.001320904 0.0066846726 -0.012610906 0.0019635215 -19.71082 0 1469600 -19.71082 -19.71082 0.015637795 0.050996309 0.026455725 -0.030538649 -19.71082 0 1469700 -19.71082 -19.71082 -0.0016490023 -0.00058454183 -0.0026328059 -0.0017296593 -19.71082 0 1469721 -19.71082 -19.71082 0.00021961988 -0.00039514084 0.00061905067 0.00043494982 -19.71082 0 Loop time of 12.7322 on 1 procs for 850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.710755003 -19.7108201796 -19.7108201796 Force two-norm initial, final = 0.0240925 3.6704e-06 Force max component initial, final = 0.0164948 2.59684e-06 Final line search alpha, max atom move = 1 2.59684e-06 Iterations, force evaluations = 850 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.451 | 12.451 | 12.451 | 0.0 | 97.79 Neigh | 0.015294 | 0.015294 | 0.015294 | 0.0 | 0.12 Comm | 0.069878 | 0.069878 | 0.069878 | 0.0 | 0.55 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.01 Other | | 0.1951 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134854 ave 134854 max 134854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134854 Ave neighs/atom = 1162.53 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 : 1469721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469721 -19.706106 -19.706106 5.5506886 2.899847 -1.9991175 15.751336 -19.706106 0 1469800 -19.706325 -19.706325 0.032874411 -0.054025791 0.19889092 -0.046241897 -19.706325 0 1469900 -19.706328 -19.706328 0.083445765 0.10762986 0.12043793 0.022269512 -19.706328 0 1470000 -19.706329 -19.706329 -0.091243871 -0.060091064 -0.10888279 -0.10475776 -19.706329 0 1470100 -19.706329 -19.706329 -0.22124108 -0.50015717 -0.099212514 -0.064353548 -19.706329 0 1470200 -19.70633 -19.70633 0.23124787 0.27457295 0.20322994 0.2159407 -19.70633 0 1470300 -19.70633 -19.70633 -0.087804596 0.0056127669 -0.1297584 -0.13926816 -19.70633 0 1470400 -19.70633 -19.70633 0.019002461 0.013938736 -0.014277383 0.057346032 -19.70633 0 1470500 -19.70633 -19.70633 -0.0086067943 -0.010320299 -0.0065705502 -0.0089295338 -19.70633 0 1470600 -19.70633 -19.70633 0.0010309257 0.005136672 -0.0080607091 0.0060168142 -19.70633 0 1470700 -19.70633 -19.70633 0.0023588729 0.0020847581 0.0034238866 0.0015679741 -19.70633 0 1470790 -19.70633 -19.70633 1.2345212e-06 5.2390446e-05 1.6539241e-05 -6.5226123e-05 -19.70633 0 Loop time of 16.0254 on 1 procs for 1069 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7061062052 -19.7063300345 -19.7063300345 Force two-norm initial, final = 0.0693601 1.52653e-06 Force max component initial, final = 0.06607 3.03031e-07 Final line search alpha, max atom move = 1 3.03031e-07 Iterations, force evaluations = 1069 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.64 | 15.64 | 15.64 | 0.0 | 97.59 Neigh | 0.050028 | 0.050028 | 0.050028 | 0.0 | 0.31 Comm | 0.089993 | 0.089993 | 0.089993 | 0.0 | 0.56 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.01 Other | | 0.2442 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134739 ave 134739 max 134739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134739 Ave neighs/atom = 1161.54 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 : 1470790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470790 -19.69704 -19.69704 10.93822 1.5616545 -0.41505537 31.668062 -19.69704 0 1470800 -19.69751 -19.69751 7.3178433 1.8889805 2.5532673 17.511282 -19.69751 0 1470900 -19.697694 -19.697694 -0.0090548191 0.16168582 -0.15480899 -0.03404129 -19.697694 0 1471000 -19.697698 -19.697698 0.025179752 -0.033893224 -0.0011872177 0.1106197 -19.697698 0 1471100 -19.697698 -19.697698 -0.03480783 -0.058958901 -0.0038962692 -0.041568318 -19.697698 0 1471200 -19.697699 -19.697699 0.0088614734 -0.11209848 0.03365675 0.10502615 -19.697699 0 1471300 -19.697699 -19.697699 0.039019702 0.031149832 0.044576192 0.04133308 -19.697699 0 1471400 -19.697699 -19.697699 -0.00073201304 -0.00039507192 -0.00091588489 -0.00088508233 -19.697699 0 1471496 -19.697699 -19.697699 -6.7338277e-07 8.4989096e-07 -2.2950456e-06 -5.7499372e-07 -19.697699 0 Loop time of 10.6488 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6970404443 -19.697698617 -19.697698617 Force two-norm initial, final = 0.135586 1.73669e-07 Force max component initial, final = 0.132855 3.41025e-08 Final line search alpha, max atom move = 0.5 1.70513e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.336 | 10.336 | 10.336 | 0.0 | 97.06 Neigh | 0.087117 | 0.087117 | 0.087117 | 0.0 | 0.82 Comm | 0.062082 | 0.062082 | 0.062082 | 0.0 | 0.58 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.01 Other | | 0.1624 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134748 ave 134748 max 134748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134748 Ave neighs/atom = 1161.62 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 : 1471496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471496 -19.685332 -19.685332 14.588685 0.006687573 0.83560373 42.923765 -19.685332 0 1471500 -19.685457 -19.685457 -17.555411 -30.637887 -31.837109 9.808764 -19.685457 0 1471600 -19.686429 -19.686429 0.60974701 1.283386 -1.4786227 2.0244777 -19.686429 0 1471700 -19.686438 -19.686438 -0.01306101 -0.068080109 -0.069980599 0.098877677 -19.686438 0 1471800 -19.686438 -19.686438 0.11445973 0.15415281 0.078876047 0.11035033 -19.686438 0 1471900 -19.686439 -19.686439 -0.035600959 -0.088445365 -0.021169131 0.0028116192 -19.686439 0 1472000 -19.686439 -19.686439 -0.00044083489 -0.0003061581 -0.0002084537 -0.00080789287 -19.686439 0 1472100 -19.686439 -19.686439 -9.896505e-06 -0.00011962663 -2.5929866e-05 0.00011586698 -19.686439 0 1472200 -19.686439 -19.686439 -6.7832188e-07 1.051833e-05 1.3795543e-05 -2.6348839e-05 -19.686439 0 1472202 -19.686439 -19.686439 1.3814119e-10 -1.0553567e-08 -1.476345e-08 2.5731441e-08 -19.686439 0 Loop time of 10.6471 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6853316595 -19.6864388265 -19.6864388265 Force two-norm initial, final = 0.183413 8.78441e-09 Force max component initial, final = 0.180131 1.62831e-09 Final line search alpha, max atom move = 0.5 8.14157e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.33 | 10.33 | 10.33 | 0.0 | 97.02 Neigh | 0.092526 | 0.092526 | 0.092526 | 0.0 | 0.87 Comm | 0.062603 | 0.062603 | 0.062603 | 0.0 | 0.59 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.01 Other | | 0.1614 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134718 ave 134718 max 134718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134718 Ave neighs/atom = 1161.36 Neighbor list builds = 49 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 : 1472202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472202 -19.672786 -19.672786 16.265874 -1.304677 1.6312453 48.471053 -19.672786 0 1472300 -19.674132 -19.674132 -0.040383317 -0.03286173 -0.046493265 -0.041794955 -19.674132 0 1472400 -19.674138 -19.674138 -0.12882377 0.059268814 -0.27986279 -0.16587733 -19.674138 0 1472500 -19.674139 -19.674139 -0.03273992 -0.023284549 0.021397252 -0.096332462 -19.674139 0 1472600 -19.674139 -19.674139 0.00744667 0.0088958163 0.0059963176 0.007447876 -19.674139 0 1472700 -19.674139 -19.674139 0.0013693438 0.0014236972 0.0072632188 -0.0045788846 -19.674139 0 1472800 -19.674139 -19.674139 -1.0568429e-05 -6.4368796e-05 -0.00044045402 0.00047311753 -19.674139 0 1472900 -19.674139 -19.674139 -0.00056523233 -0.00054283196 6.4514203e-05 -0.0012173792 -19.674139 0 1473000 -19.674139 -19.674139 0.0013208051 0.0010327288 0.0015461466 0.00138354 -19.674139 0 1473100 -19.674139 -19.674139 -3.7043218e-05 -0.00023180577 -0.00029647267 0.00041714879 -19.674139 0 1473200 -19.674139 -19.674139 -0.00032658636 -0.00015781715 -0.00038355395 -0.00043838798 -19.674139 0 1473293 -19.674139 -19.674139 0.00083314447 0.0013318282 0.0001716778 0.00099592743 -19.674139 0 Loop time of 16.3794 on 1 procs for 1091 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6727863689 -19.6741385476 -19.6741385476 Force two-norm initial, final = 0.207222 7.02809e-06 Force max component initial, final = 0.203495 5.59472e-06 Final line search alpha, max atom move = 1 5.59472e-06 Iterations, force evaluations = 1091 2177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.926 | 15.926 | 15.926 | 0.0 | 97.23 Neigh | 0.10616 | 0.10616 | 0.10616 | 0.0 | 0.65 Comm | 0.094099 | 0.094099 | 0.094099 | 0.0 | 0.57 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.01 Other | | 0.2515 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134641 ave 134641 max 134641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134641 Ave neighs/atom = 1160.7 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 : 1473293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473293 -19.660661 -19.660661 16.215654 -2.3146253 1.9727055 48.988882 -19.660661 0 1473300 -19.661596 -19.661596 2.5577739 0.57765093 0.39162865 6.7040421 -19.661596 0 1473400 -19.662007 -19.662007 2.6162871 3.903978 3.7838636 0.16101987 -19.662007 0 1473500 -19.662014 -19.662014 -0.042240304 0.039888308 -0.086280851 -0.080328369 -19.662014 0 1473600 -19.662014 -19.662014 0.0017835944 -0.0010799091 0.006659757 -0.00022906475 -19.662014 0 1473700 -19.662014 -19.662014 -0.018418495 -0.033658294 -0.00030268122 -0.021294511 -19.662014 0 1473799 -19.662014 -19.662014 -0.00025012498 0.0011291948 -0.0035649941 0.0016854244 -19.662014 0 Loop time of 7.68304 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6606607562 -19.6620140875 -19.6620140875 Force two-norm initial, final = 0.209645 2.05226e-05 Force max component initial, final = 0.205766 1.49803e-05 Final line search alpha, max atom move = 1 1.49803e-05 Iterations, force evaluations = 506 1011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.401 | 7.401 | 7.401 | 0.0 | 96.33 Neigh | 0.11756 | 0.11756 | 0.11756 | 0.0 | 1.53 Comm | 0.04704 | 0.04704 | 0.04704 | 0.0 | 0.61 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.01 Other | | 0.1167 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134575 ave 134575 max 134575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134575 Ave neighs/atom = 1160.13 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 : 1473799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473799 -19.649637 -19.649637 15.072227 -2.8643608 1.9978153 46.083227 -19.649637 0 1473800 -19.649698 -19.649698 -8.7106086 -11.437733 -9.9179666 -4.7761265 -19.649698 0 1473900 -19.650819 -19.650819 0.21701754 0.30244322 0.28001046 0.068598953 -19.650819 0 1474000 -19.650822 -19.650822 0.16540479 0.16425971 0.090778664 0.24117599 -19.650822 0 1474100 -19.650822 -19.650822 0.040315522 0.044856583 0.10025698 -0.024166995 -19.650822 0 1474200 -19.650824 -19.650824 -0.0055884954 -0.061982054 -0.022865995 0.068082563 -19.650824 0 1474300 -19.650824 -19.650824 -0.0030866524 0.014717743 -0.011130562 -0.012847139 -19.650824 0 1474400 -19.650824 -19.650824 -0.014218732 -0.035982276 -0.023605426 0.016931505 -19.650824 0 1474500 -19.650824 -19.650824 -0.003599808 -0.011030023 0.013940254 -0.013709655 -19.650824 0 1474600 -19.650824 -19.650824 -0.0027275539 -0.0031452527 0.001012922 -0.0060503312 -19.650824 0 1474700 -19.650824 -19.650824 -0.0018637107 -0.0017251317 -0.0017689726 -0.0020970278 -19.650824 0 1474800 -19.650824 -19.650824 -0.00057445981 -0.00048693103 -0.00093028622 -0.00030616216 -19.650824 0 1474856 -19.650824 -19.650824 -7.9836812e-07 -1.3747925e-06 -3.531056e-07 -6.6720628e-07 -19.650824 0 Loop time of 15.845 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6496367989 -19.6508241738 -19.6508241738 Force two-norm initial, final = 0.197408 3.54033e-07 Force max component initial, final = 0.193656 8.459e-08 Final line search alpha, max atom move = 0.5 4.2295e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.45 | 15.45 | 15.45 | 0.0 | 97.51 Neigh | 0.060822 | 0.060822 | 0.060822 | 0.0 | 0.38 Comm | 0.089256 | 0.089256 | 0.089256 | 0.0 | 0.56 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.00 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.01 Other | | 0.2435 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134466 ave 134466 max 134466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134466 Ave neighs/atom = 1159.19 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1474856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474856 -19.655685 -19.655685 -6.0536699 -1.1329894 1.4033402 -18.43136 -19.655685 0 1474900 -19.655898 -19.655898 -0.92842564 -0.61739589 0.37753188 -2.5454129 -19.655898 0 1475000 -19.65591 -19.65591 -0.045955642 0.096889843 -0.16761604 -0.067140724 -19.65591 0 1475100 -19.65591 -19.65591 0.00035567502 -0.0076499253 0.0019722391 0.0067447113 -19.65591 0 1475200 -19.65591 -19.65591 4.4940136e-05 0.00011434689 2.6611918e-05 -6.1384016e-06 -19.65591 0 1475211 -19.65591 -19.65591 -2.85778e-07 -1.0569748e-05 -2.7313554e-06 1.2443769e-05 -19.65591 0 Loop time of 5.38131 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6556850351 -19.655909701 -19.655909701 Force two-norm initial, final = 0.0791015 5.20575e-07 Force max component initial, final = 0.0774908 1.19844e-07 Final line search alpha, max atom move = 0.5 5.99219e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2047 | 5.2047 | 5.2047 | 0.0 | 96.72 Neigh | 0.061125 | 0.061125 | 0.061125 | 0.0 | 1.14 Comm | 0.032314 | 0.032314 | 0.032314 | 0.0 | 0.60 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.01 Other | | 0.08264 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134487 ave 134487 max 134487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134487 Ave neighs/atom = 1159.37 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 : 1475211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475211 -19.64514 -19.64514 13.204626 -3.2915977 2.3225692 40.582908 -19.64514 0 1475300 -19.646055 -19.646055 -0.14217098 -0.11801218 -0.21079782 -0.09770294 -19.646055 0 1475400 -19.646069 -19.646069 -0.0021437109 0.009318061 -0.012085059 -0.0036641345 -19.646069 0 1475500 -19.646069 -19.646069 0.0078307341 -0.0032171384 0.014517155 0.012192186 -19.646069 0 1475600 -19.646069 -19.646069 0.020813186 0.027524618 -0.0035320828 0.038447024 -19.646069 0 1475700 -19.646069 -19.646069 0.010089093 0.02223483 -0.001275573 0.0093080214 -19.646069 0 1475800 -19.646069 -19.646069 -0.0026530318 0.0015372993 0.0056775864 -0.015173981 -19.646069 0 1475900 -19.646069 -19.646069 -0.009012996 -0.014583691 -0.0033427875 -0.0091125095 -19.646069 0 1476000 -19.646069 -19.646069 0.001778775 0.0011993479 0.0030465604 0.0010904166 -19.646069 0 1476100 -19.646069 -19.646069 9.293356e-05 -8.0238634e-05 0.00037478292 -1.5743601e-05 -19.646069 0 1476200 -19.646069 -19.646069 -5.307559e-06 -1.084101e-05 4.10572e-06 -9.1873865e-06 -19.646069 0 1476268 -19.646069 -19.646069 3.4785886e-09 8.0262094e-09 4.2059545e-09 -1.7963981e-09 -19.646069 0 Loop time of 15.8216 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6451398032 -19.6460689587 -19.6460689587 Force two-norm initial, final = 0.174205 7.23058e-09 Force max component initial, final = 0.170585 1.78451e-09 Final line search alpha, max atom move = 0.5 8.92255e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.403 | 15.403 | 15.403 | 0.0 | 97.36 Neigh | 0.083629 | 0.083629 | 0.083629 | 0.0 | 0.53 Comm | 0.09004 | 0.09004 | 0.09004 | 0.0 | 0.57 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.0011301 | 0.0011301 | 0.0011301 | 0.0 | 0.01 Other | | 0.2432 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134445 ave 134445 max 134445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134445 Ave neighs/atom = 1159.01 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476268 -19.636981 -19.636981 11.26725 -3.141588 1.9980095 34.945329 -19.636981 0 1476300 -19.637633 -19.637633 -1.5808692 -0.60399293 -2.5482837 -1.5903309 -19.637633 0 1476400 -19.637669 -19.637669 1.0041107 2.2053133 0.70047256 0.10654619 -19.637669 0 1476500 -19.637675 -19.637675 -0.067310961 0.039120104 -0.24471384 0.0036608573 -19.637675 0 1476600 -19.637675 -19.637675 -0.00067993653 -0.0017572946 0.00061740331 -0.00089991825 -19.637675 0 1476700 -19.637675 -19.637675 0.00071588875 0.00011580695 0.00096890182 0.0010629575 -19.637675 0 1476800 -19.637675 -19.637675 -0.00084063373 -0.00076713701 -0.00051776317 -0.001237001 -19.637675 0 1476900 -19.637675 -19.637675 9.0653925e-05 -0.00026358138 6.8541317e-06 0.00052868902 -19.637675 0 1477000 -19.637675 -19.637675 -0.00014000037 -0.00027380243 -7.9546039e-05 -6.6652652e-05 -19.637675 0 1477100 -19.637675 -19.637675 -2.6101313e-05 1.5543627e-05 -7.3802953e-05 -2.0044613e-05 -19.637675 0 1477200 -19.637675 -19.637675 -9.8402712e-05 -8.3494583e-05 -0.00011848099 -9.3232566e-05 -19.637675 0 1477300 -19.637675 -19.637675 -1.9582739e-05 -3.3850375e-05 -7.1039367e-06 -1.7793907e-05 -19.637675 0 1477355 -19.637675 -19.637675 -2.7076965e-07 1.1500642e-05 -9.3181805e-06 -2.9947705e-06 -19.637675 0 Loop time of 16.2716 on 1 procs for 1087 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6369813958 -19.6376749946 -19.6376749946 Force two-norm initial, final = 0.150134 6.37289e-08 Force max component initial, final = 0.14695 4.83826e-08 Final line search alpha, max atom move = 1 4.83826e-08 Iterations, force evaluations = 1087 2169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.852 | 15.852 | 15.852 | 0.0 | 97.42 Neigh | 0.076298 | 0.076298 | 0.076298 | 0.0 | 0.47 Comm | 0.092245 | 0.092245 | 0.092245 | 0.0 | 0.57 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.00 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.01 Other | | 0.2493 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134430 ave 134430 max 134430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134430 Ave neighs/atom = 1158.88 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477355 -19.630344 -19.630344 9.1711264 -2.7847019 1.639597 28.658484 -19.630344 0 1477400 -19.630796 -19.630796 1.5378662 0.69401619 3.4187543 0.50082803 -19.630796 0 1477500 -19.630817 -19.630817 0.039887777 0.13155035 0.092028217 -0.10391523 -19.630817 0 1477600 -19.630817 -19.630817 0.018974239 -0.044588124 0.12409248 -0.022581642 -19.630817 0 1477700 -19.630817 -19.630817 -0.003847786 0.076696969 -0.08126468 -0.0069756478 -19.630817 0 1477800 -19.630817 -19.630817 0.0081271701 0.044831777 0.018809051 -0.039259318 -19.630817 0 1477900 -19.630817 -19.630817 -0.0042706908 -0.010642014 -0.052087972 0.049917913 -19.630817 0 1478000 -19.630818 -19.630818 -0.0052405381 -0.0086011104 0.014874162 -0.021994666 -19.630818 0 1478100 -19.630818 -19.630818 0.00084120479 -0.004937393 -0.0008593372 0.0083203445 -19.630818 0 1478200 -19.630818 -19.630818 0.00039784403 0.00072028385 0.00049834916 -2.510092e-05 -19.630818 0 1478300 -19.630818 -19.630818 -0.00024587931 -0.0002568241 -0.00021357461 -0.00026723923 -19.630818 0 1478307 -19.630818 -19.630818 -2.1293187e-05 -2.1387235e-05 -2.3224952e-05 -1.9267373e-05 -19.630818 0 Loop time of 14.2395 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6303438275 -19.6308175261 -19.6308175261 Force two-norm initial, final = 0.123231 1.9226e-07 Force max component initial, final = 0.120558 9.77281e-08 Final line search alpha, max atom move = 1 9.77281e-08 Iterations, force evaluations = 952 1903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.886 | 13.886 | 13.886 | 0.0 | 97.52 Neigh | 0.053119 | 0.053119 | 0.053119 | 0.0 | 0.37 Comm | 0.080335 | 0.080335 | 0.080335 | 0.0 | 0.56 Output | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.00 Modify | 0.0010455 | 0.0010455 | 0.0010455 | 0.0 | 0.01 Other | | 0.2183 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134394 ave 134394 max 134394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134394 Ave neighs/atom = 1158.57 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1478307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478307 -19.625216 -19.625216 7.1199065 -2.2265731 1.2846798 22.301613 -19.625216 0 1478400 -19.625505 -19.625505 -0.52160926 -1.1562275 -1.4356834 1.0270832 -19.625505 0 1478500 -19.625507 -19.625507 0.11696052 0.00057528377 -0.035803612 0.38610988 -19.625507 0 1478600 -19.625507 -19.625507 -0.010059591 -0.0069451204 -0.052886196 0.029652542 -19.625507 0 1478700 -19.625508 -19.625508 -0.098383149 -0.10304759 -0.14432574 -0.047776125 -19.625508 0 1478800 -19.625508 -19.625508 0.0016804064 0.00092897739 0.00078696728 0.0033252744 -19.625508 0 1478900 -19.625508 -19.625508 0.00032500117 0.0005676247 0.001014901 -0.0006075222 -19.625508 0 1479000 -19.625508 -19.625508 -0.00076735997 -0.00086292629 -0.00078498072 -0.0006541729 -19.625508 0 1479020 -19.625508 -19.625508 -4.193029e-05 -4.3666561e-05 -3.9279994e-05 -4.2844316e-05 -19.625508 0 Loop time of 10.7059 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6252160866 -19.6255075898 -19.6255075898 Force two-norm initial, final = 0.0959364 3.22481e-07 Force max component initial, final = 0.0938458 1.83801e-07 Final line search alpha, max atom move = 1 1.83801e-07 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.401 | 10.401 | 10.401 | 0.0 | 97.15 Neigh | 0.077596 | 0.077596 | 0.077596 | 0.0 | 0.72 Comm | 0.062226 | 0.062226 | 0.062226 | 0.0 | 0.58 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.00 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.01 Other | | 0.1638 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134405 ave 134405 max 134405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134405 Ave neighs/atom = 1158.66 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 : 1479020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479020 -19.62157 -19.62157 5.0159229 -1.6553914 0.88148287 15.821677 -19.62157 0 1479100 -19.62172 -19.62172 -0.086062354 -0.026073884 0.15281345 -0.38492663 -19.62172 0 1479200 -19.621722 -19.621722 -0.16716205 -0.1279187 -0.26756626 -0.10600118 -19.621722 0 1479300 -19.621722 -19.621722 0.011837841 0.0040286873 0.0052464148 0.026238422 -19.621722 0 1479400 -19.621723 -19.621723 0.0026416384 -0.0033333332 0.01335147 -0.0020932221 -19.621723 0 1479500 -19.621723 -19.621723 0.0082726799 -0.0010539641 0.017274866 0.0085971378 -19.621723 0 1479600 -19.621723 -19.621723 -0.00021684577 8.862406e-07 -0.00050835951 -0.00014306403 -19.621723 0 1479700 -19.621723 -19.621723 8.9138101e-05 0.00012436001 0.00028712805 -0.00014407376 -19.621723 0 1479726 -19.621723 -19.621723 4.0871555e-08 -3.3932422e-07 -1.0993411e-08 4.729323e-07 -19.621723 0 Loop time of 10.5506 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6215697155 -19.6217225031 -19.6217225031 Force two-norm initial, final = 0.0681205 1.50795e-07 Force max component initial, final = 0.0665946 3.25687e-08 Final line search alpha, max atom move = 0.5 1.62843e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.293 | 10.293 | 10.293 | 0.0 | 97.56 Neigh | 0.03464 | 0.03464 | 0.03464 | 0.0 | 0.33 Comm | 0.059076 | 0.059076 | 0.059076 | 0.0 | 0.56 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.01 Other | | 0.1628 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134329 ave 134329 max 134329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134329 Ave neighs/atom = 1158.01 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 : 1479726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479726 -19.619373 -19.619373 2.9952374 -1.0299079 0.51736437 9.4982558 -19.619373 0 1479800 -19.619432 -19.619432 -0.03668659 -0.11782888 -0.1125743 0.12034341 -19.619432 0 1479900 -19.619433 -19.619433 0.0043103562 -0.020061451 -0.018644657 0.051637177 -19.619433 0 1480000 -19.619433 -19.619433 0.022189792 0.052643976 -0.039069128 0.052994529 -19.619433 0 1480100 -19.619433 -19.619433 0.02893851 0.040682625 0.062697159 -0.016564254 -19.619433 0 1480200 -19.619434 -19.619434 -1.5306919e-05 0.0008640003 -0.0010235731 0.000113652 -19.619434 0 1480300 -19.619434 -19.619434 -0.00028224485 -0.00092734131 0.0002517991 -0.00017119232 -19.619434 0 1480400 -19.619434 -19.619434 -0.00014176508 0.00017682541 -0.00026524424 -0.0003368764 -19.619434 0 1480437 -19.619434 -19.619434 -5.9026145e-07 1.1816252e-05 -9.6873834e-06 -3.8996526e-06 -19.619434 0 Loop time of 10.6031 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6193729834 -19.6194335137 -19.6194335137 Force two-norm initial, final = 0.0409632 4.48248e-07 Force max component initial, final = 0.039986 9.48075e-08 Final line search alpha, max atom move = 0.5 4.74037e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.361 | 10.361 | 10.361 | 0.0 | 97.72 Neigh | 0.01924 | 0.01924 | 0.01924 | 0.0 | 0.18 Comm | 0.05875 | 0.05875 | 0.05875 | 0.0 | 0.55 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.01 Other | | 0.1628 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134269 ave 134269 max 134269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134269 Ave neighs/atom = 1157.49 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 : 1480437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480437 -19.618606 -19.618606 1.0915543 -0.31376081 0.19824386 3.39018 -19.618606 0 1480500 -19.618619 -19.618619 -0.016949709 0.051858248 -0.054974512 -0.047732863 -19.618619 0 1480600 -19.618619 -19.618619 -0.0047503018 -0.030185671 -0.010994294 0.02692906 -19.618619 0 1480700 -19.61862 -19.61862 -0.0050409939 -0.026795711 0.030503875 -0.018831146 -19.61862 0 1480800 -19.61862 -19.61862 0.022193044 0.019982896 -0.012914739 0.059510976 -19.61862 0 1480900 -19.61862 -19.61862 -0.010553604 -0.0308895 0.014157009 -0.014928322 -19.61862 0 1481000 -19.61862 -19.61862 -0.013452979 -0.013552899 -0.029600651 0.0027946127 -19.61862 0 1481100 -19.61862 -19.61862 0.0043230228 -0.0031372689 0.010588997 0.0055173403 -19.61862 0 1481200 -19.61862 -19.61862 0.00028725283 0.00040600715 0.00047029737 -1.4546041e-05 -19.61862 0 1481300 -19.61862 -19.61862 0.00038123125 0.00013616101 0.00031130146 0.00069623129 -19.61862 0 1481400 -19.61862 -19.61862 0.001186113 -0.0011961131 0.0048278885 -7.343634e-05 -19.61862 0 1481500 -19.61862 -19.61862 8.0084829e-05 0.0012149296 -0.0010826959 0.00010802074 -19.61862 0 1481600 -19.61862 -19.61862 -0.00046808805 -0.00080732586 -0.00013040361 -0.00046653467 -19.61862 0 1481700 -19.61862 -19.61862 1.1611502e-05 5.8882005e-06 1.8444725e-05 1.0501582e-05 -19.61862 0 1481800 -19.61862 -19.61862 -2.2681584e-06 -3.3602026e-06 -9.0410052e-07 -2.5401721e-06 -19.61862 0 1481845 -19.61862 -19.61862 2.2071337e-09 -8.9299375e-09 4.696621e-09 1.0854718e-08 -19.61862 0 Loop time of 20.9858 on 1 procs for 1408 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 = -19.6186060378 -19.6186198539 -19.6186198539 Force two-norm initial, final = 0.0147848 3.23041e-09 Force max component initial, final = 0.0142736 7.31298e-10 Final line search alpha, max atom move = 0.5 3.65649e-10 Iterations, force evaluations = 1408 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.527 | 20.527 | 20.527 | 0.0 | 97.82 Neigh | 0.017366 | 0.017366 | 0.017366 | 0.0 | 0.08 Comm | 0.1158 | 0.1158 | 0.1158 | 0.0 | 0.55 Output | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.00 Modify | 0.0014696 | 0.0014696 | 0.0014696 | 0.0 | 0.01 Other | | 0.3232 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134277 ave 134277 max 134277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134277 Ave neighs/atom = 1157.56 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 : 1481845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481845 -19.619261 -19.619261 -0.82128988 0.29115554 -0.15044166 -2.6045835 -19.619261 0 1481900 -19.61927 -19.61927 -0.26571525 -0.0095650202 -0.33098637 -0.45659435 -19.61927 0 1482000 -19.619271 -19.619271 -0.19728552 -0.22316234 -0.19751779 -0.17117644 -19.619271 0 1482100 -19.619271 -19.619271 -0.014324762 -0.12560713 0.045355363 0.037277479 -19.619271 0 1482200 -19.619272 -19.619272 0.0010059445 0.011001258 -0.0039580699 -0.004025355 -19.619272 0 1482300 -19.619272 -19.619272 -0.011059716 -0.0067344686 -0.014640947 -0.011803734 -19.619272 0 1482400 -19.619272 -19.619272 -0.0084229323 -0.019207824 0.014720807 -0.02078178 -19.619272 0 1482500 -19.619272 -19.619272 0.0055050557 0.0003759533 0.016239651 -0.00010043717 -19.619272 0 1482600 -19.619272 -19.619272 -0.00028654348 -0.00069536557 -0.0010307052 0.00086644033 -19.619272 0 1482700 -19.619272 -19.619272 0.00022654533 5.9148202e-05 9.7174321e-05 0.00052331347 -19.619272 0 1482800 -19.619272 -19.619272 0.00010230147 0.00013543073 0.00013083666 4.063702e-05 -19.619272 0 1482900 -19.619272 -19.619272 -4.2003143e-10 -6.0448248e-07 6.3888924e-07 -3.5666859e-08 -19.619272 0 1482998 -19.619272 -19.619272 2.038118e-06 3.2740724e-06 5.2619315e-07 2.3140885e-06 -19.619272 0 Loop time of 17.1582 on 1 procs for 1153 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6192606914 -19.619271766 -19.619271766 Force two-norm initial, final = 0.0114782 1.71934e-08 Force max component initial, final = 0.0109665 1.37849e-08 Final line search alpha, max atom move = 1 1.37849e-08 Iterations, force evaluations = 1153 2303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.791 | 16.791 | 16.791 | 0.0 | 97.86 Neigh | 0.0076809 | 0.0076809 | 0.0076809 | 0.0 | 0.04 Comm | 0.093928 | 0.093928 | 0.093928 | 0.0 | 0.55 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0012009 | 0.0012009 | 0.0012009 | 0.0 | 0.01 Other | | 0.2641 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134269 ave 134269 max 134269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134269 Ave neighs/atom = 1157.49 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 : 1482998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482998 -19.621345 -19.621345 -2.6413881 0.93672942 -0.45222772 -8.4086661 -19.621345 0 1483000 -19.621347 -19.621347 -0.77229394 -0.98744315 -0.99407393 -0.33536475 -19.621347 0 1483100 -19.621395 -19.621395 0.12127497 0.23938085 0.079768254 0.044675795 -19.621395 0 1483200 -19.621396 -19.621396 0.061655567 -0.00084934789 0.066234783 0.11958127 -19.621396 0 1483300 -19.621396 -19.621396 0.012787214 0.015690974 0.014689361 0.0079813075 -19.621396 0 1483400 -19.621396 -19.621396 -0.0070011631 -0.0011655941 0.0097616262 -0.029599521 -19.621396 0 1483500 -19.621396 -19.621396 0.014863344 0.0099783573 0.011905712 0.022705963 -19.621396 0 1483600 -19.621396 -19.621396 -0.00040311601 -0.0003467464 -0.0004391651 -0.00042343654 -19.621396 0 1483700 -19.621396 -19.621396 -3.6933503e-06 -4.6044625e-06 -3.5211139e-06 -2.9544746e-06 -19.621396 0 1483704 -19.621396 -19.621396 -1.4112541e-09 -5.3197607e-08 5.5179262e-08 -6.2154171e-09 -19.621396 0 Loop time of 10.5294 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6213447785 -19.62139599 -19.62139599 Force two-norm initial, final = 0.0362812 1.72975e-08 Force max component initial, final = 0.0354032 3.92598e-09 Final line search alpha, max atom move = 0.5 1.96299e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.284 | 10.284 | 10.284 | 0.0 | 97.67 Neigh | 0.022963 | 0.022963 | 0.022963 | 0.0 | 0.22 Comm | 0.058589 | 0.058589 | 0.058589 | 0.0 | 0.56 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.01 Other | | 0.1625 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134252 ave 134252 max 134252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134252 Ave neighs/atom = 1157.34 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 : 1483704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483704 -19.624879 -19.624879 -4.4813735 1.4758417 -0.80473 -14.115232 -19.624879 0 1483800 -19.625012 -19.625012 -0.14421181 -0.2445151 -0.3794975 0.19137717 -19.625012 0 1483900 -19.625013 -19.625013 0.03090685 0.021435806 0.025725988 0.045558756 -19.625013 0 1484000 -19.625013 -19.625013 0.018086732 0.040618224 0.030862382 -0.017220411 -19.625013 0 1484100 -19.625013 -19.625013 -0.010338739 -0.089714109 0.0052542138 0.053443678 -19.625013 0 1484200 -19.625013 -19.625013 0.011846959 0.026246974 0.016941502 -0.0076475978 -19.625013 0 1484300 -19.625013 -19.625013 -0.0003146093 -0.00069653652 9.7047526e-05 -0.00034433891 -19.625013 0 1484400 -19.625013 -19.625013 6.3587274e-06 3.3824463e-05 -9.992003e-05 8.5171749e-05 -19.625013 0 1484404 -19.625013 -19.625013 -3.9372828e-06 8.1173304e-05 -8.3108006e-05 -9.8771467e-06 -19.625013 0 Loop time of 10.4678 on 1 procs for 700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6248794612 -19.6250129178 -19.6250129178 Force two-norm initial, final = 0.0607761 1.25265e-06 Force max component initial, final = 0.0594237 3.49822e-07 Final line search alpha, max atom move = 1 3.49822e-07 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.217 | 10.217 | 10.217 | 0.0 | 97.60 Neigh | 0.030794 | 0.030794 | 0.030794 | 0.0 | 0.29 Comm | 0.058093 | 0.058093 | 0.058093 | 0.0 | 0.55 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.01 Other | | 0.161 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134298 ave 134298 max 134298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134298 Ave neighs/atom = 1157.74 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 : 1484404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484404 -19.629895 -19.629895 -6.2611533 1.9529629 -1.1147138 -19.621709 -19.629895 0 1484500 -19.630148 -19.630148 -0.7374002 -1.0128135 -0.77460852 -0.42477857 -19.630148 0 1484600 -19.630151 -19.630151 -0.0098786426 0.00018455464 -0.009624443 -0.020196039 -19.630151 0 1484700 -19.630151 -19.630151 -0.018815229 -0.0098179425 -0.030584833 -0.016042913 -19.630151 0 1484800 -19.630151 -19.630151 0.00012329273 0.023145631 -0.022935786 0.00016003302 -19.630151 0 1484900 -19.630151 -19.630151 0.0043368061 0.0014319338 0.0068643258 0.0047141588 -19.630151 0 1485000 -19.630151 -19.630151 0.0041774899 -0.00036270731 0.0051094396 0.0077857376 -19.630151 0 1485100 -19.630151 -19.630151 -0.0022679965 -0.0032783601 0.0028936376 -0.006419267 -19.630151 0 1485200 -19.630151 -19.630151 0.0044163511 0.0030893321 0.0068391304 0.0033205908 -19.630151 0 1485300 -19.630151 -19.630151 0.0014654936 0.0023397159 0.00075818563 0.0012985793 -19.630151 0 1485400 -19.630151 -19.630151 0.00079935783 0.00056210791 0.0016430694 0.00019289617 -19.630151 0 1485461 -19.630151 -19.630151 -5.3068604e-09 2.4851808e-08 -5.5950172e-08 1.5177783e-08 -19.630151 0 Loop time of 15.8057 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6298949623 -19.6301511754 -19.6301511754 Force two-norm initial, final = 0.0844061 6.14417e-08 Force max component initial, final = 0.0825913 2.00478e-08 Final line search alpha, max atom move = 0.5 1.00239e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.391 | 15.391 | 15.391 | 0.0 | 97.38 Neigh | 0.080037 | 0.080037 | 0.080037 | 0.0 | 0.51 Comm | 0.090193 | 0.090193 | 0.090193 | 0.0 | 0.57 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.0011392 | 0.0011392 | 0.0011392 | 0.0 | 0.01 Other | | 0.2429 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134357 ave 134357 max 134357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134357 Ave neighs/atom = 1158.25 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485461 -19.636419 -19.636419 -7.9746518 2.3798175 -1.4017899 -24.901983 -19.636419 0 1485500 -19.636808 -19.636808 0.30997723 3.0057903 -1.5796598 -0.49619877 -19.636808 0 1485600 -19.636831 -19.636831 -0.098497546 -0.267586 -0.27091617 0.24300953 -19.636831 0 1485700 -19.636833 -19.636833 -0.21768543 -0.41645373 -0.38229485 0.14569229 -19.636833 0 1485800 -19.636834 -19.636834 0.24420231 0.40096337 0.18689166 0.14475192 -19.636834 0 1485900 -19.636835 -19.636835 -0.083863531 -0.072213773 -0.12827114 -0.051105675 -19.636835 0 1486000 -19.636835 -19.636835 0.028470536 0.051789461 0.0039647923 0.029657354 -19.636835 0 1486100 -19.636835 -19.636835 -0.012763627 -0.0030598757 -0.0083810965 -0.026849909 -19.636835 0 1486200 -19.636835 -19.636835 -0.0040211693 -0.0030830969 -0.01547266 0.0064922487 -19.636835 0 1486286 -19.636835 -19.636835 -0.00080393593 -0.0037805494 0.00076334956 0.00060539202 -19.636835 0 Loop time of 12.3577 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6364192149 -19.636835307 -19.636835307 Force two-norm initial, final = 0.107051 1.7118e-05 Force max component initial, final = 0.104792 1.59037e-05 Final line search alpha, max atom move = 1 1.59037e-05 Iterations, force evaluations = 825 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.023 | 12.023 | 12.023 | 0.0 | 97.29 Neigh | 0.073055 | 0.073055 | 0.073055 | 0.0 | 0.59 Comm | 0.071085 | 0.071085 | 0.071085 | 0.0 | 0.58 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.00 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.01 Other | | 0.189 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134411 ave 134411 max 134411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134411 Ave neighs/atom = 1158.72 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486286 -19.644454 -19.644454 -9.5944291 2.6312925 -1.6859547 -29.728625 -19.644454 0 1486300 -19.644942 -19.644942 -0.96369554 -1.5629092 0.27144517 -1.5996226 -19.644942 0 1486400 -19.645055 -19.645055 0.050625416 0.043337738 0.035048929 0.073489581 -19.645055 0 1486500 -19.645059 -19.645059 -0.050914858 -0.16273799 0.033787107 -0.023793691 -19.645059 0 1486600 -19.645059 -19.645059 0.00093917223 -0.0047980605 0.0064639637 0.0011516135 -19.645059 0 1486700 -19.645059 -19.645059 0.0096718149 0.012382678 0.0123708 0.0042619668 -19.645059 0 1486800 -19.645059 -19.645059 -0.0013598971 -0.0020755731 -0.0020846493 8.0531172e-05 -19.645059 0 1486900 -19.645059 -19.645059 0.00058887325 0.0011594966 0.0011686043 -0.00056148116 -19.645059 0 1487000 -19.645059 -19.645059 -5.8150023e-05 -3.6700311e-05 -9.9758099e-05 -3.799166e-05 -19.645059 0 1487100 -19.645059 -19.645059 -1.3445005e-05 -1.8195418e-05 2.2078146e-05 -4.4217743e-05 -19.645059 0 1487200 -19.645059 -19.645059 -2.5852549e-07 -4.2821724e-07 3.2455771e-07 -6.7191694e-07 -19.645059 0 1487202 -19.645059 -19.645059 -2.2624486e-07 -4.1573968e-07 -1.5955131e-07 -1.0344359e-07 -19.645059 0 Loop time of 13.731 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.644453815 -19.6450591372 -19.6450591372 Force two-norm initial, final = 0.127714 1.96944e-09 Force max component initial, final = 0.125065 1.74824e-09 Final line search alpha, max atom move = 1 1.74824e-09 Iterations, force evaluations = 916 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.372 | 13.372 | 13.372 | 0.0 | 97.38 Neigh | 0.069767 | 0.069767 | 0.069767 | 0.0 | 0.51 Comm | 0.078013 | 0.078013 | 0.078013 | 0.0 | 0.57 Output | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.00 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.01 Other | | 0.21 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134409 ave 134409 max 134409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134409 Ave neighs/atom = 1158.7 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487202 -19.653937 -19.653937 -11.105727 2.7070474 -1.9339913 -34.090238 -19.653937 0 1487300 -19.654713 -19.654713 -0.41792028 0.79119147 -0.84913892 -1.1958134 -19.654713 0 1487400 -19.654736 -19.654736 -0.21515029 0.80988409 -0.22947538 -1.2258596 -19.654736 0 1487500 -19.654742 -19.654742 -0.025630997 -0.19710015 -0.084579902 0.20478706 -19.654742 0 1487600 -19.654744 -19.654744 -0.12280262 -0.053625117 -0.19634968 -0.11843307 -19.654744 0 1487700 -19.654744 -19.654744 -0.10784446 -0.17508459 -0.065310792 -0.083138009 -19.654744 0 1487800 -19.654744 -19.654744 -0.075580904 -0.12401302 -0.043665742 -0.059063947 -19.654744 0 1487900 -19.654745 -19.654745 -0.046745877 -0.0528536 -0.034832291 -0.052551739 -19.654745 0 1488000 -19.654745 -19.654745 -7.7926548e-05 0.00077838639 -0.00073834204 -0.000273824 -19.654745 0 1488100 -19.654745 -19.654745 -0.00029940459 -0.00073353555 0.0013215297 -0.0014862079 -19.654745 0 1488159 -19.654745 -19.654745 -0.0002722171 0.00030664876 -0.00041051842 -0.00071278164 -19.654745 0 Loop time of 14.5391 on 1 procs for 957 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.653937023 -19.6547449763 -19.6547449763 Force two-norm initial, final = 0.146315 4.53783e-06 Force max component initial, final = 0.143361 2.99756e-06 Final line search alpha, max atom move = 1 2.99756e-06 Iterations, force evaluations = 957 1913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.088 | 14.088 | 14.088 | 0.0 | 96.90 Neigh | 0.14232 | 0.14232 | 0.14232 | 0.0 | 0.98 Comm | 0.086251 | 0.086251 | 0.086251 | 0.0 | 0.59 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.01 Other | | 0.2212 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134537 ave 134537 max 134537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134537 Ave neighs/atom = 1159.8 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488159 -19.664685 -19.664685 -12.264569 2.6160364 -2.064139 -37.345604 -19.664685 0 1488200 -19.665606 -19.665606 0.20206841 -0.69155833 0.49061423 0.80714932 -19.665606 0 1488300 -19.665672 -19.665672 0.023234185 0.15965233 -0.12781001 0.037860235 -19.665672 0 1488400 -19.665673 -19.665673 0.0070426552 -0.03524065 0.00010000029 0.056268615 -19.665673 0 1488500 -19.665674 -19.665674 0.0033560838 -0.09321758 0.15007177 -0.046785939 -19.665674 0 1488600 -19.665675 -19.665675 0.0039292578 0.040261727 -0.04187825 0.013404297 -19.665675 0 1488700 -19.665675 -19.665675 -0.00016871275 -0.00031080244 -0.0013410373 0.0011457015 -19.665675 0 1488800 -19.665675 -19.665675 -7.9376502e-05 0.00016977135 -0.00016661605 -0.00024128481 -19.665675 0 1488867 -19.665675 -19.665675 4.1087371e-05 4.3114668e-05 3.8928381e-05 4.1219062e-05 -19.665675 0 Loop time of 10.7145 on 1 procs for 708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6646848247 -19.6656748058 -19.6656748058 Force two-norm initial, final = 0.160154 4.85281e-07 Force max component initial, final = 0.156986 1.81137e-07 Final line search alpha, max atom move = 0.5 9.05687e-08 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.366 | 10.366 | 10.366 | 0.0 | 96.75 Neigh | 0.11972 | 0.11972 | 0.11972 | 0.0 | 1.12 Comm | 0.064149 | 0.064149 | 0.064149 | 0.0 | 0.60 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.01 Other | | 0.1634 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134633 ave 134633 max 134633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134633 Ave neighs/atom = 1160.63 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 : 1488867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488867 -19.67628 -19.67628 -12.942874 2.2443756 -2.1038923 -38.969104 -19.67628 0 1488900 -19.677286 -19.677286 3.9056399 4.8048647 4.3520027 2.5600524 -19.677286 0 1489000 -19.677369 -19.677369 0.73176138 1.5689109 0.37011665 0.25625655 -19.677369 0 1489100 -19.677377 -19.677377 -0.19886021 -0.2940054 -0.05218666 -0.25038858 -19.677377 0 1489200 -19.677377 -19.677377 0.00041850582 -0.034190765 -0.010568515 0.046014798 -19.677377 0 1489300 -19.677377 -19.677377 0.00050449384 0.0018907239 -0.0014610632 0.0010838208 -19.677377 0 1489400 -19.677377 -19.677377 -0.00075689215 -0.001161219 -5.1849005e-05 -0.0010576085 -19.677377 0 1489437 -19.677377 -19.677377 0.00054548186 0.00055555068 0.00049603887 0.00058485605 -19.677377 0 Loop time of 8.69198 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6762798773 -19.6773773158 -19.6773773158 Force two-norm initial, final = 0.166962 3.99024e-06 Force max component initial, final = 0.163736 2.45751e-06 Final line search alpha, max atom move = 1 2.45751e-06 Iterations, force evaluations = 570 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3504 | 8.3504 | 8.3504 | 0.0 | 96.07 Neigh | 0.15471 | 0.15471 | 0.15471 | 0.0 | 1.78 Comm | 0.054922 | 0.054922 | 0.054922 | 0.0 | 0.63 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.01 Other | | 0.1311 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134604 ave 134604 max 134604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134604 Ave neighs/atom = 1160.38 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489437 -19.687943 -19.687943 -12.726676 1.6276931 -1.8515045 -37.956217 -19.687943 0 1489500 -19.688959 -19.688959 0.82844463 -0.10601457 1.5707451 1.0206033 -19.688959 0 1489600 -19.688995 -19.688995 0.36542864 0.91163991 -0.061105472 0.24575147 -19.688995 0 1489700 -19.688999 -19.688999 -0.039867085 -0.055622529 -0.034546887 -0.029431839 -19.688999 0 1489800 -19.689 -19.689 -0.0078170817 -0.011379137 0.0015812876 -0.013653396 -19.689 0 1489900 -19.689 -19.689 -0.016807872 -0.023254373 -0.008681023 -0.018488221 -19.689 0 1490000 -19.689 -19.689 -0.0013739334 -0.0016992196 -0.0016031941 -0.00081938643 -19.689 0 1490100 -19.689 -19.689 -0.0066561717 -0.0050820024 -0.010838657 -0.0040478558 -19.689 0 1490200 -19.689 -19.689 0.00011824852 0.00030248017 0.00011936764 -6.7102238e-05 -19.689 0 1490300 -19.689 -19.689 0.00012988847 0.0001165441 -3.2446065e-05 0.00030556738 -19.689 0 1490400 -19.689 -19.689 1.3437427e-06 2.904008e-06 1.8089895e-06 -6.8176935e-07 -19.689 0 1490500 -19.689 -19.689 -1.3045732e-08 1.2887696e-07 -3.2015948e-07 1.5214532e-07 -19.689 0 1490600 -19.689 -19.689 7.4698464e-09 -5.3517473e-10 1.1005216e-08 1.1939498e-08 -19.689 0 1490624 -19.689 -19.689 -6.3002631e-09 -9.0553206e-09 -5.2342791e-09 -4.6111897e-09 -19.689 0 Loop time of 17.9185 on 1 procs for 1187 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6879425323 -19.6889997495 -19.6889997495 Force two-norm initial, final = 0.16246 4.80241e-11 Force max component initial, final = 0.159406 3.80082e-11 Final line search alpha, max atom move = 1 3.80082e-11 Iterations, force evaluations = 1187 2371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.376 | 17.376 | 17.376 | 0.0 | 96.98 Neigh | 0.1626 | 0.1626 | 0.1626 | 0.0 | 0.91 Comm | 0.10536 | 0.10536 | 0.10536 | 0.0 | 0.59 Output | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.00 Modify | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 0.01 Other | | 0.2723 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134739 ave 134739 max 134739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134739 Ave neighs/atom = 1161.54 Neighbor list builds = 84 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490624 -19.698416 -19.698416 -11.269983 0.63346949 -1.2791269 -33.164292 -19.698416 0 1490700 -19.699223 -19.699223 -0.98239668 -1.5941293 -1.1872983 -0.16576241 -19.699223 0 1490800 -19.699235 -19.699235 0.044528221 0.12360763 0.075992468 -0.066015432 -19.699235 0 1490900 -19.699235 -19.699235 0.025241726 0.0065396579 -0.0092108865 0.078396408 -19.699235 0 1491000 -19.699236 -19.699236 0.011028894 0.019598096 0.027591804 -0.014103217 -19.699236 0 1491100 -19.699236 -19.699236 -0.0028103847 -0.002682267 -0.00378577 -0.0019631172 -19.699236 0 1491200 -19.699236 -19.699236 0.0010709655 0.0015250357 0.0013753671 0.00031249378 -19.699236 0 1491300 -19.699236 -19.699236 -2.6030529e-05 -4.4371154e-05 -2.1545341e-05 -1.2175091e-05 -19.699236 0 1491400 -19.699236 -19.699236 3.486428e-06 3.8443194e-06 6.5019674e-07 5.9647679e-06 -19.699236 0 1491500 -19.699236 -19.699236 3.0035066e-06 5.3596922e-06 6.4253128e-06 -2.7744852e-06 -19.699236 0 1491600 -19.699236 -19.699236 -4.1340851e-07 7.4462506e-07 -1.103651e-06 -8.811996e-07 -19.699236 0 1491675 -19.699236 -19.699236 1.5238595e-06 1.4999248e-06 1.7207303e-06 1.3509233e-06 -19.699236 0 Loop time of 15.7933 on 1 procs for 1051 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6984159813 -19.6992360882 -19.6992360882 Force two-norm initial, final = 0.141806 1.13256e-08 Force max component initial, final = 0.139219 7.22102e-09 Final line search alpha, max atom move = 1 7.22102e-09 Iterations, force evaluations = 1051 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.384 | 15.384 | 15.384 | 0.0 | 97.41 Neigh | 0.077293 | 0.077293 | 0.077293 | 0.0 | 0.49 Comm | 0.089772 | 0.089772 | 0.089772 | 0.0 | 0.57 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.0010939 | 0.0010939 | 0.0010939 | 0.0 | 0.01 Other | | 0.2402 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134749 ave 134749 max 134749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134749 Ave neighs/atom = 1161.63 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 : 1491675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491675 -19.70604 -19.70604 -8.0801164 -0.55402829 -0.2191186 -23.467202 -19.70604 0 1491700 -19.706446 -19.706446 1.3581205 1.1609498 1.0985533 1.8148585 -19.706446 0 1491800 -19.706477 -19.706477 0.012773565 0.029172563 -0.0030780087 0.01222614 -19.706477 0 1491900 -19.706477 -19.706477 -0.018715135 0.033877266 0.040564193 -0.13058686 -19.706477 0 1492000 -19.706478 -19.706478 -0.054501145 -0.055439186 -0.059705975 -0.048358273 -19.706478 0 1492100 -19.706478 -19.706478 -0.097510754 0.00081075823 -0.2354007 -0.057942316 -19.706478 0 1492200 -19.706478 -19.706478 -0.0063285548 -0.017771287 -0.0031827308 0.0019683538 -19.706478 0 1492300 -19.706478 -19.706478 0.0095595328 0.026732697 -0.004347874 0.0062937753 -19.706478 0 1492400 -19.706478 -19.706478 -0.00060675221 0.0069620685 0.0011524173 -0.0099347424 -19.706478 0 1492500 -19.706478 -19.706478 -0.0013033455 -0.00078346203 4.0270564e-05 -0.003166845 -19.706478 0 1492600 -19.706478 -19.706478 -0.00048017236 -0.00047325489 -0.00051079121 -0.00045647097 -19.706478 0 1492700 -19.706478 -19.706478 -0.00019960529 0.00018063892 -8.8237966e-05 -0.00069121684 -19.706478 0 1492732 -19.706478 -19.706478 -7.6332047e-07 -3.8211644e-06 3.6468913e-06 -2.1156883e-06 -19.706478 0 Loop time of 15.9063 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7060400542 -19.7064783991 -19.7064783991 Force two-norm initial, final = 0.100413 5.96977e-07 Force max component initial, final = 0.0984751 1.30968e-07 Final line search alpha, max atom move = 0.5 6.54838e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.491 | 15.491 | 15.491 | 0.0 | 97.39 Neigh | 0.08116 | 0.08116 | 0.08116 | 0.0 | 0.51 Comm | 0.089991 | 0.089991 | 0.089991 | 0.0 | 0.57 Output | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.00 Modify | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.01 Other | | 0.2428 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134824 ave 134824 max 134824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134824 Ave neighs/atom = 1162.28 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 : 1492732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492732 -19.709216 -19.709216 -3.2674761 -1.8042246 1.2619092 -9.260113 -19.709216 0 1492800 -19.709335 -19.709335 0.11070043 0.13324228 0.088842969 0.11001604 -19.709335 0 1492900 -19.709337 -19.709337 -0.0090494806 0.023015095 -0.054392754 0.0042292174 -19.709337 0 1493000 -19.709338 -19.709338 0.0064401125 0.016091943 0.065799073 -0.062570678 -19.709338 0 1493100 -19.709338 -19.709338 0.39219328 0.76048687 0.45184292 -0.035749961 -19.709338 0 1493200 -19.709338 -19.709338 0.0079713772 0.0049907841 -0.0077355813 0.026658929 -19.709338 0 1493300 -19.709338 -19.709338 0.00079603116 0.0099596082 0.012235348 -0.019806863 -19.709338 0 1493400 -19.709338 -19.709338 0.019983211 0.026890852 0.03565261 -0.0025938305 -19.709338 0 1493500 -19.709339 -19.709339 0.0015616628 0.0011902095 0.0015589182 0.0019358609 -19.709339 0 1493600 -19.709339 -19.709339 -0.0019264631 0.00028713894 -0.004118974 -0.0019475541 -19.709339 0 1493700 -19.709339 -19.709339 -0.0013967756 -0.0033413736 0.00090613182 -0.001755085 -19.709339 0 1493787 -19.709339 -19.709339 -2.2636885e-05 8.5588761e-05 -0.00011786717 -3.5632246e-05 -19.709339 0 Loop time of 15.8281 on 1 procs for 1055 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 = -19.7092156708 -19.7093385946 -19.7093385946 Force two-norm initial, final = 0.0412815 1.72951e-06 Force max component initial, final = 0.0388481 4.94416e-07 Final line search alpha, max atom move = 0.5 2.47208e-07 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.466 | 15.466 | 15.466 | 0.0 | 97.71 Neigh | 0.031264 | 0.031264 | 0.031264 | 0.0 | 0.20 Comm | 0.087481 | 0.087481 | 0.087481 | 0.0 | 0.55 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.01 Other | | 0.2414 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134825 ave 134825 max 134825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134825 Ave neighs/atom = 1162.28 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 : 1493787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493787 -19.70725 -19.70725 2.3498765 -3.0081316 2.8518863 7.2058746 -19.70725 0 1493800 -19.707324 -19.707324 -0.28129501 -0.17132641 -0.10089059 -0.57166802 -19.707324 0 1493900 -19.707339 -19.707339 0.27556321 0.15880352 0.27279929 0.39508682 -19.707339 0 1494000 -19.70734 -19.70734 -0.078236126 0.13457911 -0.24832608 -0.12096141 -19.70734 0 1494100 -19.707342 -19.707342 -0.041556378 0.058973859 0.054489966 -0.23813296 -19.707342 0 1494200 -19.707345 -19.707345 0.020124883 0.04538243 0.021882661 -0.0068904417 -19.707345 0 1494300 -19.707345 -19.707345 0.034131243 0.090497 -0.019283568 0.031180296 -19.707345 0 1494400 -19.707345 -19.707345 -0.0029145214 -0.0059962765 0.0041985168 -0.0069458045 -19.707345 0 1494500 -19.707345 -19.707345 -0.0011007187 -0.0020044354 -8.5501725e-05 -0.0012122191 -19.707345 0 1494507 -19.707345 -19.707345 -0.00078932476 -9.4369012e-05 -0.0019014179 -0.00037218735 -19.707345 0 Loop time of 10.787 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7072498803 -19.7073449645 -19.7073449645 Force two-norm initial, final = 0.0361866 8.2413e-06 Force max component initial, final = 0.0302271 7.97609e-06 Final line search alpha, max atom move = 1 7.97609e-06 Iterations, force evaluations = 720 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.535 | 10.535 | 10.535 | 0.0 | 97.66 Neigh | 0.026875 | 0.026875 | 0.026875 | 0.0 | 0.25 Comm | 0.059897 | 0.059897 | 0.059897 | 0.0 | 0.56 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.01 Other | | 0.1644 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134871 ave 134871 max 134871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134871 Ave neighs/atom = 1162.68 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 : 1494507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494507 -19.700855 -19.700855 7.5459785 -3.9237061 4.2141992 22.347442 -19.700855 0 1494600 -19.701202 -19.701202 -0.24918704 0.14701858 0.080190799 -0.9747705 -19.701202 0 1494700 -19.701207 -19.701207 -0.063553814 -0.21437949 -0.29017018 0.31388823 -19.701207 0 1494800 -19.701208 -19.701208 0.086958078 0.11379301 0.0033087529 0.14377247 -19.701208 0 1494900 -19.701208 -19.701208 -0.013991441 -0.010346985 -0.011731795 -0.019895542 -19.701208 0 1495000 -19.701208 -19.701208 0.00068946333 0.00061803569 0.001009076 0.00044127833 -19.701208 0 1495027 -19.701208 -19.701208 0.00015752683 2.014265e-05 0.00021074038 0.00024169746 -19.701208 0 Loop time of 7.84693 on 1 procs for 520 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7008554999 -19.7012083083 -19.7012083083 Force two-norm initial, final = 0.0986444 1.38253e-06 Force max component initial, final = 0.0937489 1.01388e-06 Final line search alpha, max atom move = 1 1.01388e-06 Iterations, force evaluations = 520 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6237 | 7.6237 | 7.6237 | 0.0 | 97.15 Neigh | 0.05784 | 0.05784 | 0.05784 | 0.0 | 0.74 Comm | 0.045521 | 0.045521 | 0.045521 | 0.0 | 0.58 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.01 Other | | 0.1192 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134808 ave 134808 max 134808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134808 Ave neighs/atom = 1162.14 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495027 -19.691729 -19.691729 11.113707 -4.5344532 4.9926838 32.88289 -19.691729 0 1495100 -19.692377 -19.692377 -0.36484789 -0.24047852 -0.85086145 -0.0032037031 -19.692377 0 1495200 -19.692403 -19.692403 -0.0017096884 -0.0099109758 -0.001453032 0.0062349426 -19.692403 0 1495300 -19.692403 -19.692403 0.12127495 0.16168339 0.12162158 0.080519866 -19.692403 0 1495400 -19.692403 -19.692403 0.0042255654 0.0047610505 0.0038643974 0.0040512482 -19.692403 0 1495488 -19.692403 -19.692403 0.00011972609 7.6465559e-05 -6.7177165e-05 0.00034988986 -19.692403 0 Loop time of 6.9833 on 1 procs for 461 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6917293477 -19.6924033201 -19.6924033201 Force two-norm initial, final = 0.143312 1.80503e-06 Force max component initial, final = 0.137976 1.46803e-06 Final line search alpha, max atom move = 1 1.46803e-06 Iterations, force evaluations = 461 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7462 | 6.7462 | 6.7462 | 0.0 | 96.61 Neigh | 0.088294 | 0.088294 | 0.088294 | 0.0 | 1.26 Comm | 0.042216 | 0.042216 | 0.042216 | 0.0 | 0.60 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.01 Other | | 0.1059 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134785 ave 134785 max 134785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134785 Ave neighs/atom = 1161.94 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495488 -19.681619 -19.681619 12.746128 -4.7893081 5.1195304 37.908161 -19.681619 0 1495500 -19.682308 -19.682308 -3.3142846 -4.1114032 -2.9294203 -2.9020303 -19.682308 0 1495600 -19.682476 -19.682476 -0.48239071 -0.62680572 -0.81737886 -0.0029875431 -19.682476 0 1495700 -19.682477 -19.682477 -0.018979094 0.064408074 -0.076841313 -0.044504043 -19.682477 0 1495800 -19.682477 -19.682477 0.083640032 0.14056049 0.052129813 0.058229796 -19.682477 0 1495900 -19.682477 -19.682477 -0.0015020068 0.0016887998 0.00045458386 -0.0066494039 -19.682477 0 1496000 -19.682477 -19.682477 0.00037748925 0.00055264916 0.00029864342 0.00028117517 -19.682477 0 1496050 -19.682477 -19.682477 6.7775291e-05 -7.3464204e-05 0.00025072814 2.6061935e-05 -19.682477 0 Loop time of 8.49219 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6816194514 -19.6824773973 -19.6824773973 Force two-norm initial, final = 0.16457 1.28819e-06 Force max component initial, final = 0.159112 1.05269e-06 Final line search alpha, max atom move = 1 1.05269e-06 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2474 | 8.2474 | 8.2474 | 0.0 | 97.12 Neigh | 0.065552 | 0.065552 | 0.065552 | 0.0 | 0.77 Comm | 0.049362 | 0.049362 | 0.049362 | 0.0 | 0.58 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.00 Modify | 0.00061941 | 0.00061941 | 0.00061941 | 0.0 | 0.01 Other | | 0.129 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134692 ave 134692 max 134692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134692 Ave neighs/atom = 1161.14 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 : 1496050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496050 -19.671766 -19.671766 12.80229 -4.712474 4.8095387 38.309806 -19.671766 0 1496100 -19.672569 -19.672569 -0.33093313 -0.15942532 0.65473262 -1.4881067 -19.672569 0 1496200 -19.672626 -19.672626 0.0073415607 -0.038845001 -0.17421521 0.23508489 -19.672626 0 1496300 -19.672626 -19.672626 -0.032918547 -0.069812968 -0.044262348 0.015319674 -19.672626 0 1496400 -19.672626 -19.672626 -0.025063567 -0.0077330897 -0.041754861 -0.02570275 -19.672626 0 1496500 -19.672626 -19.672626 0.004708821 0.005249589 0.005478493 0.0033983809 -19.672626 0 1496600 -19.672626 -19.672626 -0.0025351941 -0.0072973866 -0.0054795947 0.0051713989 -19.672626 0 1496700 -19.672626 -19.672626 -0.00041025921 0.00031335853 -0.00027346755 -0.0012706686 -19.672626 0 1496800 -19.672626 -19.672626 -3.8539943e-06 4.4569902e-05 -6.2231017e-05 6.0991319e-06 -19.672626 0 1496900 -19.672626 -19.672626 1.44153e-06 9.23527e-06 -6.3582834e-06 1.4476034e-06 -19.672626 0 1497000 -19.672626 -19.672626 3.1209224e-06 4.7560243e-06 2.9776618e-06 1.6290811e-06 -19.672626 0 1497100 -19.672626 -19.672626 1.4712302e-08 8.7555572e-09 2.0428635e-08 1.4952713e-08 -19.672626 0 1497200 -19.672626 -19.672626 -1.0654126e-08 -2.9569878e-08 -3.6572862e-09 1.2647876e-09 -19.672626 0 1497287 -19.672626 -19.672626 1.589634e-08 7.0330013e-09 1.5936952e-08 2.4719068e-08 -19.672626 0 Loop time of 18.578 on 1 procs for 1237 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6717664146 -19.6726259952 -19.6726259952 Force two-norm initial, final = 0.166057 1.30396e-10 Force max component initial, final = 0.160858 1.03787e-10 Final line search alpha, max atom move = 1 1.03787e-10 Iterations, force evaluations = 1237 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.1 | 18.1 | 18.1 | 0.0 | 97.42 Neigh | 0.088227 | 0.088227 | 0.088227 | 0.0 | 0.47 Comm | 0.10586 | 0.10586 | 0.10586 | 0.0 | 0.57 Output | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.00 Modify | 0.0013187 | 0.0013187 | 0.0013187 | 0.0 | 0.01 Other | | 0.2826 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134661 ave 134661 max 134661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134661 Ave neighs/atom = 1160.87 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1497287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497287 -19.662874 -19.662874 11.807408 -4.337427 4.2554459 35.504205 -19.662874 0 1497300 -19.663464 -19.663464 -0.35243173 -0.46332847 -0.292699 -0.30126772 -19.663464 0 1497400 -19.663604 -19.663604 0.087838462 -1.191132 0.72656342 0.72808397 -19.663604 0 1497500 -19.663607 -19.663607 0.040291334 0.043705898 0.042209176 0.034958926 -19.663607 0 1497600 -19.663608 -19.663608 0.048271375 0.051166401 0.039288515 0.054359211 -19.663608 0 1497700 -19.663609 -19.663609 0.22995025 0.28636595 0.097652527 0.30583228 -19.663609 0 1497800 -19.663609 -19.663609 0.04979842 0.060038957 0.031608282 0.05774802 -19.663609 0 1497900 -19.663609 -19.663609 -0.00091198843 -0.0088198715 0.0085739846 -0.0024900784 -19.663609 0 1498000 -19.663609 -19.663609 -0.00028945577 -0.0016482857 0.001299841 -0.00051992254 -19.663609 0 1498100 -19.663609 -19.663609 -0.003609674 -0.01309149 0.0029274728 -0.00066500478 -19.663609 0 1498200 -19.663609 -19.663609 8.6456542e-05 0.00024324835 -0.00028173352 0.0002978548 -19.663609 0 1498300 -19.663609 -19.663609 0.00018052869 0.00025111339 8.8264622e-05 0.00020220805 -19.663609 0 1498360 -19.663609 -19.663609 -2.5830792e-07 1.0669778e-05 -9.1689165e-06 -2.2757856e-06 -19.663609 0 Loop time of 16.141 on 1 procs for 1073 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 = -19.6628742047 -19.6636090401 -19.6636090401 Force two-norm initial, final = 0.153795 8.29047e-08 Force max component initial, final = 0.149135 4.48384e-08 Final line search alpha, max atom move = 0.5 2.24192e-08 Iterations, force evaluations = 1073 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.72 | 15.72 | 15.72 | 0.0 | 97.39 Neigh | 0.080268 | 0.080268 | 0.080268 | 0.0 | 0.50 Comm | 0.091712 | 0.091712 | 0.091712 | 0.0 | 0.57 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.00 Modify | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 0.01 Other | | 0.2473 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134645 ave 134645 max 134645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134645 Ave neighs/atom = 1160.73 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498360 -19.655292 -19.655292 10.174113 -3.819079 3.5392276 30.802189 -19.655292 0 1498400 -19.655814 -19.655814 -0.96804299 -3.103241 -0.84359409 1.0427062 -19.655814 0 1498500 -19.655847 -19.655847 0.04944927 0.23032593 0.15657804 -0.23855616 -19.655847 0 1498600 -19.655848 -19.655848 -0.011640302 0.02250238 0.0056486856 -0.063071972 -19.655848 0 1498700 -19.655848 -19.655848 -0.025946651 -0.021098031 -0.024003996 -0.032737927 -19.655848 0 1498800 -19.655848 -19.655848 0.01997622 0.01999797 0.01575736 0.02417333 -19.655848 0 1498900 -19.655848 -19.655848 0.012864442 0.009377309 0.0086389298 0.020577087 -19.655848 0 1499000 -19.655848 -19.655848 0.0011876214 2.0977377e-05 0.00077343577 0.002768451 -19.655848 0 1499066 -19.655848 -19.655848 -5.0193388e-08 -1.2075745e-06 9.0317886e-07 1.5381547e-07 -19.655848 0 Loop time of 10.6137 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6552922531 -19.6558479554 -19.6558479554 Force two-norm initial, final = 0.1334 2.21743e-07 Force max component initial, final = 0.129431 5.01375e-08 Final line search alpha, max atom move = 0.5 2.50688e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.313 | 10.313 | 10.313 | 0.0 | 97.17 Neigh | 0.076694 | 0.076694 | 0.076694 | 0.0 | 0.72 Comm | 0.061914 | 0.061914 | 0.061914 | 0.0 | 0.58 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.01 Other | | 0.1609 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134573 ave 134573 max 134573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134573 Ave neighs/atom = 1160.11 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 : 1499066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499066 -19.649173 -19.649173 8.2183275 -3.1577831 2.7760211 25.036744 -19.649173 0 1499100 -19.649525 -19.649525 -0.16594424 -0.40116158 -0.27600951 0.17933836 -19.649525 0 1499200 -19.649547 -19.649547 -0.046907967 -0.11951143 -0.045513552 0.024301082 -19.649547 0 1499300 -19.649547 -19.649547 0.00032981042 -0.034508452 -0.10618383 0.14168171 -19.649547 0 1499400 -19.649547 -19.649547 0.0035263281 0.0043617604 0.0058525392 0.00036468462 -19.649547 0 1499500 -19.649547 -19.649547 -7.4937038e-05 -0.00010853252 -0.00010758448 -8.6941122e-06 -19.649547 0 1499572 -19.649547 -19.649547 -0.00010321497 -0.00015304899 -0.00016091416 4.318231e-06 -19.649547 0 Loop time of 7.60706 on 1 procs for 506 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6491734086 -19.6495469365 -19.6495469365 Force two-norm initial, final = 0.10844 9.36447e-07 Force max component initial, final = 0.105239 6.76544e-07 Final line search alpha, max atom move = 1 6.76544e-07 Iterations, force evaluations = 506 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4039 | 7.4039 | 7.4039 | 0.0 | 97.33 Neigh | 0.042516 | 0.042516 | 0.042516 | 0.0 | 0.56 Comm | 0.043387 | 0.043387 | 0.043387 | 0.0 | 0.57 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.00 Modify | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.01 Other | | 0.1165 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134540 ave 134540 max 134540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134540 Ave neighs/atom = 1159.83 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 : 1499572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499572 -19.644571 -19.644571 6.199049 -2.4020623 2.0688876 18.930322 -19.644571 0 1499600 -19.644766 -19.644766 -0.25368539 -0.30319378 -0.22013318 -0.23772921 -19.644766 0 1499700 -19.64479 -19.64479 -0.028985465 -0.064168348 -0.041992325 0.019204276 -19.64479 0 1499800 -19.64479 -19.64479 0.0027778125 -0.0021456675 0.002560096 0.007919009 -19.64479 0 1499900 -19.64479 -19.64479 0.00088260441 0.00092885073 0.00437962 -0.0026606574 -19.64479 0 1500000 -19.64479 -19.64479 9.6143602e-07 3.3266233e-05 -1.9511191e-05 -1.0870734e-05 -19.64479 0 1500100 -19.64479 -19.64479 -1.5675715e-06 -1.0031311e-06 -1.0276078e-05 6.5764945e-06 -19.64479 0 1500200 -19.64479 -19.64479 -1.1318639e-06 -7.9135291e-06 -5.4441792e-06 9.9621166e-06 -19.64479 0 1500278 -19.64479 -19.64479 -2.878855e-09 -2.5061573e-09 -5.3702064e-09 -7.6020144e-10 -19.64479 0 Loop time of 10.5895 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6445714299 -19.644789903 -19.644789903 Force two-norm initial, final = 0.0820069 1.07414e-09 Force max component initial, final = 0.0795926 2.41709e-10 Final line search alpha, max atom move = 0.5 1.20855e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.325 | 10.325 | 10.325 | 0.0 | 97.50 Neigh | 0.041901 | 0.041901 | 0.041901 | 0.0 | 0.40 Comm | 0.059619 | 0.059619 | 0.059619 | 0.0 | 0.56 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.01 Other | | 0.1619 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134443 ave 134443 max 134443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134443 Ave neighs/atom = 1158.99 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 : 1500278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500278 -19.641496 -19.641496 4.1316011 -1.6132906 1.3582014 12.649892 -19.641496 0 1500300 -19.641586 -19.641586 0.01794184 -0.37868394 0.22838083 0.20412863 -19.641586 0 1500400 -19.641598 -19.641598 -0.022909106 -0.022885322 0.021647957 -0.067489953 -19.641598 0 1500500 -19.641599 -19.641599 -0.034221039 -0.00343432 -0.075092134 -0.024136662 -19.641599 0 1500600 -19.641599 -19.641599 -0.0029046043 -0.0014018086 -0.0031163628 -0.0041956416 -19.641599 0 1500700 -19.641599 -19.641599 0.0048402607 0.0035743058 0.0038804772 0.0070659991 -19.641599 0 1500800 -19.641599 -19.641599 -0.002066377 -0.0028342298 -0.0014901574 -0.0018747439 -19.641599 0 1500900 -19.641599 -19.641599 0.0012593257 0.0020905495 0.00048773785 0.0011996897 -19.641599 0 1500982 -19.641599 -19.641599 -2.2911175e-05 5.9683744e-06 8.2209738e-06 -8.2922875e-05 -19.641599 0 Loop time of 10.5442 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6414960039 -19.6415988389 -19.6415988389 Force two-norm initial, final = 0.0548323 9.94339e-07 Force max component initial, final = 0.0531975 3.4872e-07 Final line search alpha, max atom move = 0.5 1.7436e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.291 | 10.291 | 10.291 | 0.0 | 97.60 Neigh | 0.03061 | 0.03061 | 0.03061 | 0.0 | 0.29 Comm | 0.059249 | 0.059249 | 0.059249 | 0.0 | 0.56 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.01 Other | | 0.162 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134410 ave 134410 max 134410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134410 Ave neighs/atom = 1158.71 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 : 1500982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500982 -19.639941 -19.639941 2.0921104 -0.81634254 0.68567824 6.4069955 -19.639941 0 1501000 -19.639968 -19.639968 -0.022135451 -0.017378067 0.075275104 -0.12430339 -19.639968 0 1501100 -19.639973 -19.639973 -0.0011952849 -0.12741536 -0.033299353 0.15712886 -19.639973 0 1501200 -19.639973 -19.639973 9.9448031e-05 0.00088351794 -0.00053674952 -4.8424325e-05 -19.639973 0 1501300 -19.639974 -19.639974 -0.00061469808 -0.00104216 -4.456706e-05 -0.00075736716 -19.639974 0 1501400 -19.639974 -19.639974 0.00025278863 0.00010560835 6.4469338e-05 0.00058828819 -19.639974 0 1501500 -19.639974 -19.639974 3.7710678e-06 1.742734e-06 4.725454e-06 4.8450154e-06 -19.639974 0 1501600 -19.639974 -19.639974 2.4239079e-07 4.0136225e-08 3.9440093e-07 2.9263523e-07 -19.639974 0 1501688 -19.639974 -19.639974 8.138159e-11 -2.6506892e-10 8.5227272e-10 -3.4305903e-10 -19.639974 0 Loop time of 10.5546 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6399414022 -19.6399735026 -19.6399735026 Force two-norm initial, final = 0.0278624 1.24958e-10 Force max component initial, final = 0.0269476 2.61175e-11 Final line search alpha, max atom move = 0.5 1.30588e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.322 | 10.322 | 10.322 | 0.0 | 97.79 Neigh | 0.011604 | 0.011604 | 0.011604 | 0.0 | 0.11 Comm | 0.058017 | 0.058017 | 0.058017 | 0.0 | 0.55 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.01 Other | | 0.1621 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134409 ave 134409 max 134409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134409 Ave neighs/atom = 1158.7 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 : 1501688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501688 -19.639904 -19.639904 0.13333396 0.026609364 0.048582494 0.32481003 -19.639904 0 1501700 -19.639909 -19.639909 0.080631339 0.041266193 0.18206114 0.018566684 -19.639909 0 1501800 -19.639911 -19.639911 0.059658683 0.081110898 0.052033256 0.045831895 -19.639911 0 1501900 -19.639911 -19.639911 -0.003232692 0.00058818168 0.0062844248 -0.016570682 -19.639911 0 1502000 -19.639911 -19.639911 -0.0098374949 -0.01803192 -0.036551441 0.025070877 -19.639911 0 1502100 -19.639911 -19.639911 -0.0020609378 -0.0034553276 0.0018678554 -0.0045953413 -19.639911 0 1502200 -19.639911 -19.639911 -0.00026964262 -0.00052757558 -0.00014984484 -0.00013150744 -19.639911 0 1502290 -19.639911 -19.639911 -6.2664715e-06 -3.3569252e-06 -2.2435529e-05 6.99304e-06 -19.639911 0 Loop time of 8.98647 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6399035266 -19.6399107436 -19.6399107436 Force two-norm initial, final = 0.002917 1.33147e-07 Force max component initial, final = 0.00136624 9.43704e-08 Final line search alpha, max atom move = 1 9.43704e-08 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7982 | 8.7982 | 8.7982 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048871 | 0.048871 | 0.048871 | 0.0 | 0.54 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.01 Other | | 0.1386 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134469 ave 134469 max 134469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134469 Ave neighs/atom = 1159.22 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 : 1502290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502290 -19.641382 -19.641382 -1.8516702 0.74770974 -0.59313361 -5.7095868 -19.641382 0 1502300 -19.641401 -19.641401 0.080624862 -2.2440681 2.714247 -0.22830433 -19.641401 0 1502400 -19.641409 -19.641409 0.1542816 0.16529014 0.24894955 0.048605103 -19.641409 0 1502500 -19.641409 -19.641409 0.011307206 0.11299835 -0.01243356 -0.066643176 -19.641409 0 1502600 -19.641409 -19.641409 -0.053811284 -0.030165635 -0.05001327 -0.081254948 -19.641409 0 1502700 -19.64141 -19.64141 0.013129597 0.0066712506 0.020325263 0.012392276 -19.64141 0 1502800 -19.64141 -19.64141 0.0020904556 0.00072616337 0.0032280624 0.0023171411 -19.64141 0 1502900 -19.64141 -19.64141 0.0014232462 0.0014248694 0.0019782415 0.00086662763 -19.64141 0 1503000 -19.64141 -19.64141 0.00017034795 0.00062853249 0.0010709271 -0.0011884157 -19.64141 0 1503100 -19.64141 -19.64141 -0.00013302143 0.001052194 -0.0011586616 -0.00029259668 -19.64141 0 1503200 -19.64141 -19.64141 -0.0006021781 -0.00090370217 -0.00030654052 -0.0005962916 -19.64141 0 1503300 -19.64141 -19.64141 -2.9809122e-05 -4.6789896e-05 -0.0002269375 0.00018430003 -19.64141 0 1503347 -19.64141 -19.64141 1.5329705e-09 5.1873737e-07 2.5614195e-07 -7.7028041e-07 -19.64141 0 Loop time of 15.8162 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6413819516 -19.641409542 -19.641409542 Force two-norm initial, final = 0.0248447 3.61758e-07 Force max component initial, final = 0.0240162 7.60601e-08 Final line search alpha, max atom move = 0.5 3.803e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.456 | 15.456 | 15.456 | 0.0 | 97.72 Neigh | 0.026861 | 0.026861 | 0.026861 | 0.0 | 0.17 Comm | 0.088169 | 0.088169 | 0.088169 | 0.0 | 0.56 Output | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.00 Modify | 0.0011654 | 0.0011654 | 0.0011654 | 0.0 | 0.01 Other | | 0.2432 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134448 ave 134448 max 134448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134448 Ave neighs/atom = 1159.03 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 : 1503347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503347 -19.644384 -19.644384 -3.7317164 1.4904658 -1.2141477 -11.471467 -19.644384 0 1503400 -19.644472 -19.644472 -0.0721388 -0.06305302 -0.087597217 -0.065766164 -19.644472 0 1503500 -19.644475 -19.644475 0.023501617 0.10687428 -0.021998553 -0.014370879 -19.644475 0 1503600 -19.644475 -19.644475 -0.006282343 0.0031076788 0.0031083537 -0.025063062 -19.644475 0 1503700 -19.644475 -19.644475 0.043744738 -0.057641802 0.081837574 0.10703844 -19.644475 0 1503800 -19.644475 -19.644475 -0.0022798325 -0.0017598235 -0.0026146838 -0.0024649903 -19.644475 0 1503900 -19.644475 -19.644475 -0.00013278844 0.00057355324 -0.00070611351 -0.00026580504 -19.644475 0 1504000 -19.644475 -19.644475 -0.00010479066 -5.6030351e-05 -0.00019269612 -6.5645494e-05 -19.644475 0 1504053 -19.644475 -19.644475 -1.1198609e-08 -1.5962743e-06 -9.4791096e-07 2.5105894e-06 -19.644475 0 Loop time of 10.5742 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.644383585 -19.6444750478 -19.6444750478 Force two-norm initial, final = 0.0497312 7.88264e-08 Force max component initial, final = 0.0482491 1.82453e-08 Final line search alpha, max atom move = 0.5 9.12266e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.321 | 10.321 | 10.321 | 0.0 | 97.61 Neigh | 0.030618 | 0.030618 | 0.030618 | 0.0 | 0.29 Comm | 0.059008 | 0.059008 | 0.059008 | 0.0 | 0.56 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.01 Other | | 0.1625 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134473 ave 134473 max 134473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134473 Ave neighs/atom = 1159.25 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 : 1504053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504053 -19.648912 -19.648912 -5.5576743 2.1446961 -1.8160535 -17.001666 -19.648912 0 1504100 -19.649096 -19.649096 2.9368643 2.217547 1.8913316 4.7017144 -19.649096 0 1504200 -19.649107 -19.649107 0.022176346 0.001511798 0.026627236 0.038390005 -19.649107 0 1504300 -19.649108 -19.649108 0.021032307 -0.010938636 0.023291691 0.050743867 -19.649108 0 1504400 -19.649108 -19.649108 0.017210314 0.038471998 0.0030166045 0.01014234 -19.649108 0 1504500 -19.649108 -19.649108 0.0087348105 0.0068146993 0.0023165067 0.017073225 -19.649108 0 1504600 -19.649108 -19.649108 0.0042309425 0.00065650368 0.0075017715 0.0045345522 -19.649108 0 1504700 -19.649108 -19.649108 0.0015635245 0.00081444619 0.001816791 0.0020593361 -19.649108 0 1504800 -19.649108 -19.649108 -0.00060193407 -0.0013039364 0.00016878339 -0.00067064919 -19.649108 0 1504900 -19.649108 -19.649108 -0.00080984929 -0.001308769 -0.0002705191 -0.00085025973 -19.649108 0 1505000 -19.649108 -19.649108 -0.00037185544 -0.00093813286 0.00018084502 -0.00035827849 -19.649108 0 1505100 -19.649108 -19.649108 -7.3792451e-05 -0.00032953898 9.4959058e-05 1.320257e-05 -19.649108 0 1505200 -19.649108 -19.649108 -4.8204177e-06 1.5524137e-06 -5.7631302e-06 -1.0250537e-05 -19.649108 0 1505204 -19.649108 -19.649108 -2.3926533e-05 -1.8654489e-05 -2.8891842e-05 -2.4233267e-05 -19.649108 0 Loop time of 17.229 on 1 procs for 1151 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6489117745 -19.6491076634 -19.6491076634 Force two-norm initial, final = 0.0736265 1.89191e-07 Force max component initial, final = 0.0714995 1.21481e-07 Final line search alpha, max atom move = 1 1.21481e-07 Iterations, force evaluations = 1151 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.798 | 16.798 | 16.798 | 0.0 | 97.50 Neigh | 0.068663 | 0.068663 | 0.068663 | 0.0 | 0.40 Comm | 0.097117 | 0.097117 | 0.097117 | 0.0 | 0.56 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.0012417 | 0.0012417 | 0.0012417 | 0.0 | 0.01 Other | | 0.2631 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134493 ave 134493 max 134493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134493 Ave neighs/atom = 1159.42 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 : 1505204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505204 -19.654952 -19.654952 -7.2754716 2.7749807 -2.4244357 -22.17696 -19.654952 0 1505300 -19.655285 -19.655285 -0.71542535 -1.0533893 0.64150822 -1.734395 -19.655285 0 1505400 -19.655287 -19.655287 -0.068215312 -0.10059084 -0.053848997 -0.050206095 -19.655287 0 1505500 -19.655287 -19.655287 0.0021563827 0.0043154575 -0.0075722932 0.0097259839 -19.655287 0 1505600 -19.655287 -19.655287 -0.00019389253 -0.00039153687 -0.00039592674 0.00020578602 -19.655287 0 1505637 -19.655287 -19.655287 -0.00024548287 -0.00044670981 -0.0010647937 0.00077505493 -19.655287 0 Loop time of 6.51928 on 1 procs for 433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6549521893 -19.6552869451 -19.6552869451 Force two-norm initial, final = 0.0960238 6.35727e-06 Force max component initial, final = 0.0932451 4.47597e-06 Final line search alpha, max atom move = 1 4.47597e-06 Iterations, force evaluations = 433 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3271 | 6.3271 | 6.3271 | 0.0 | 97.05 Neigh | 0.053442 | 0.053442 | 0.053442 | 0.0 | 0.82 Comm | 0.038006 | 0.038006 | 0.038006 | 0.0 | 0.58 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.01 Other | | 0.1001 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134524 ave 134524 max 134524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134524 Ave neighs/atom = 1159.69 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 : 1505637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505637 -19.66244 -19.66244 -8.8424521 3.2724913 -3.0012433 -26.798604 -19.66244 0 1505700 -19.662921 -19.662921 0.23705642 -0.090277773 0.63743026 0.16401679 -19.662921 0 1505800 -19.662935 -19.662935 -0.010750238 -0.026223779 0.011978798 -0.018005732 -19.662935 0 1505900 -19.662935 -19.662935 -0.0054711348 -0.0041228913 -0.0023553942 -0.0099351188 -19.662935 0 1506000 -19.662935 -19.662935 -0.0065700201 -0.01058683 -0.011465284 0.0023420537 -19.662935 0 1506100 -19.662935 -19.662935 0.0035147478 0.013507113 0.0024779723 -0.0054408416 -19.662935 0 1506151 -19.662935 -19.662935 -2.8100559e-05 -8.1510212e-05 -2.5546947e-05 2.2755482e-05 -19.662935 0 Loop time of 7.72044 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6624400482 -19.66293541 -19.66293541 Force two-norm initial, final = 0.116007 5.9792e-07 Force max component initial, final = 0.112648 3.42497e-07 Final line search alpha, max atom move = 1 3.42497e-07 Iterations, force evaluations = 514 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4908 | 7.4908 | 7.4908 | 0.0 | 97.03 Neigh | 0.064812 | 0.064812 | 0.064812 | 0.0 | 0.84 Comm | 0.045869 | 0.045869 | 0.045869 | 0.0 | 0.59 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00053453 | 0.00053453 | 0.00053453 | 0.0 | 0.01 Other | | 0.1183 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134573 ave 134573 max 134573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134573 Ave neighs/atom = 1160.11 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 : 1506151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506151 -19.671209 -19.671209 -10.164076 3.6726372 -3.5934913 -30.571375 -19.671209 0 1506200 -19.671826 -19.671826 0.036405686 -0.18776795 0.96618003 -0.66919502 -19.671826 0 1506300 -19.671862 -19.671862 0.086154045 -0.046349538 0.24815151 0.056660164 -19.671862 0 1506400 -19.671863 -19.671863 0.010966844 0.027255498 -0.0089641751 0.01460921 -19.671863 0 1506500 -19.671863 -19.671863 0.027928469 0.048552944 0.023411582 0.01182088 -19.671863 0 1506600 -19.671863 -19.671863 -0.0055905103 0.0092307546 -0.0065478724 -0.019454413 -19.671863 0 1506700 -19.671863 -19.671863 -0.00073304484 -0.00076534603 -0.0009062214 -0.0005275671 -19.671863 0 1506800 -19.671863 -19.671863 0.0012594546 0.0011712866 0.00083409655 0.0017729807 -19.671863 0 1506857 -19.671863 -19.671863 -8.7285331e-08 -1.7755065e-06 7.2553213e-07 7.8811834e-07 -19.671863 0 Loop time of 10.6487 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6712089489 -19.6718629076 -19.6718629076 Force two-norm initial, final = 0.132367 2.23625e-07 Force max component initial, final = 0.128465 5.1764e-08 Final line search alpha, max atom move = 0.5 2.5882e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.315 | 10.315 | 10.315 | 0.0 | 96.87 Neigh | 0.1063 | 0.1063 | 0.1063 | 0.0 | 1.00 Comm | 0.0633 | 0.0633 | 0.0633 | 0.0 | 0.59 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.01 Other | | 0.163 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134577 ave 134577 max 134577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134577 Ave neighs/atom = 1160.15 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 : 1506857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506857 -19.680903 -19.680903 -10.983655 3.9309199 -4.0279375 -32.853947 -19.680903 0 1506900 -19.681588 -19.681588 -0.31227 -1.4108235 -0.73502627 1.2090398 -19.681588 0 1507000 -19.681659 -19.681659 0.042660692 -0.59534485 1.3807264 -0.65739943 -19.681659 0 1507100 -19.68167 -19.68167 0.12943208 0.025654661 0.18905059 0.17359099 -19.68167 0 1507200 -19.681671 -19.681671 0.017195505 0.020143202 -0.025730997 0.057174311 -19.681671 0 1507300 -19.681671 -19.681671 0.0082176438 0.0094372941 0.010464114 0.0047515229 -19.681671 0 1507400 -19.681671 -19.681671 0.0005969074 -0.00027865986 -0.0017893311 0.0038587132 -19.681671 0 1507500 -19.681671 -19.681671 -0.0047262845 -0.0053278849 -0.0073565046 -0.0014944639 -19.681671 0 1507600 -19.681671 -19.681671 0.00085299622 0.0019529289 -0.00072661189 0.0013326717 -19.681671 0 1507686 -19.681671 -19.681671 -2.2473371e-06 -3.3176225e-06 -2.7860002e-06 -6.3838865e-07 -19.681671 0 Loop time of 12.5518 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6809031147 -19.6816710234 -19.6816710234 Force two-norm initial, final = 0.142308 3.22783e-08 Force max component initial, final = 0.138007 1.39292e-08 Final line search alpha, max atom move = 0.5 6.96459e-09 Iterations, force evaluations = 829 1657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.126 | 12.126 | 12.126 | 0.0 | 96.61 Neigh | 0.15705 | 0.15705 | 0.15705 | 0.0 | 1.25 Comm | 0.075537 | 0.075537 | 0.075537 | 0.0 | 0.60 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.00089574 | 0.00089574 | 0.00089574 | 0.0 | 0.01 Other | | 0.1916 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134590 ave 134590 max 134590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134590 Ave neighs/atom = 1160.26 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 : 1507686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507686 -19.690854 -19.690854 -11.019745 4.0438249 -4.2968619 -32.806197 -19.690854 0 1507700 -19.691488 -19.691488 -1.0883523 0.31478424 -0.78498929 -2.7948518 -19.691488 0 1507800 -19.69163 -19.69163 -0.059461798 -0.27617967 -0.0095391668 0.10733344 -19.69163 0 1507900 -19.691632 -19.691632 0.093415415 0.018152413 0.23459313 0.027500702 -19.691632 0 1508000 -19.691632 -19.691632 0.0039360444 0.010550701 0.0092673 -0.0080098675 -19.691632 0 1508100 -19.691632 -19.691632 -0.0022671881 -0.0016094282 -0.0009724256 -0.0042197105 -19.691632 0 1508200 -19.691632 -19.691632 7.8898548e-05 1.0913564e-05 -3.5191862e-05 0.00026097394 -19.691632 0 1508300 -19.691632 -19.691632 2.9521386e-05 5.8228833e-05 4.7331917e-05 -1.6996593e-05 -19.691632 0 1508334 -19.691632 -19.691632 5.1242382e-07 -2.5361523e-06 -1.1394775e-06 5.2129013e-06 -19.691632 0 Loop time of 9.79235 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6908539553 -19.6916315887 -19.6916315887 Force two-norm initial, final = 0.142295 2.95619e-08 Force max component initial, final = 0.137754 2.18904e-08 Final line search alpha, max atom move = 1 2.18904e-08 Iterations, force evaluations = 648 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4756 | 9.4756 | 9.4756 | 0.0 | 96.77 Neigh | 0.10789 | 0.10789 | 0.10789 | 0.0 | 1.10 Comm | 0.05864 | 0.05864 | 0.05864 | 0.0 | 0.60 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.00 Modify | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.01 Other | | 0.1492 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134695 ave 134695 max 134695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134695 Ave neighs/atom = 1161.16 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 : 1508334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508334 -19.699955 -19.699955 -9.8595676 3.97215 -4.3200334 -29.230819 -19.699955 0 1508400 -19.700557 -19.700557 -1.7819269 0.54560268 -2.0590423 -3.832341 -19.700557 0 1508500 -19.700585 -19.700585 -0.1057045 -0.16975046 0.07367143 -0.22103447 -19.700585 0 1508600 -19.700586 -19.700586 0.012460705 0.0069118356 0.0049148214 0.025555458 -19.700586 0 1508700 -19.700586 -19.700586 0.0056350868 -0.029097031 0.036812313 0.0091899784 -19.700586 0 1508800 -19.700586 -19.700586 0.0058003955 -0.00079981252 0.0089186309 0.009282368 -19.700586 0 1508900 -19.700586 -19.700586 0.00083349441 0.00023470797 0.0013059531 0.00095982216 -19.700586 0 1509000 -19.700586 -19.700586 0.00051577819 -0.00057827462 0.0016294959 0.00049611332 -19.700586 0 1509054 -19.700586 -19.700586 -0.00015603291 0.00029389521 6.9489842e-05 -0.00083148379 -19.700586 0 Loop time of 10.8211 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6999545822 -19.7005857593 -19.7005857593 Force two-norm initial, final = 0.127282 3.93835e-06 Force max component initial, final = 0.122695 3.49033e-06 Final line search alpha, max atom move = 1 3.49033e-06 Iterations, force evaluations = 720 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.509 | 10.509 | 10.509 | 0.0 | 97.12 Neigh | 0.083883 | 0.083883 | 0.083883 | 0.0 | 0.78 Comm | 0.062995 | 0.062995 | 0.062995 | 0.0 | 0.58 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.01 Other | | 0.1642 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134805 ave 134805 max 134805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134805 Ave neighs/atom = 1162.11 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 : 1509054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509054 -19.706651 -19.706651 -7.1098021 3.5615813 -3.8242198 -21.066768 -19.706651 0 1509100 -19.706981 -19.706981 0.039938798 -0.10089165 -0.13741942 0.35812746 -19.706981 0 1509200 -19.706998 -19.706998 -0.1887242 0.11465166 -0.31325706 -0.36756719 -19.706998 0 1509300 -19.707 -19.707 -0.19288973 -0.092968733 -0.27352399 -0.21217646 -19.707 0 1509400 -19.707 -19.707 0.19381949 0.062351191 0.22481825 0.29428904 -19.707 0 1509500 -19.707002 -19.707002 -0.0042391545 -0.0053183312 -0.0078307947 0.00043166242 -19.707002 0 1509600 -19.707002 -19.707002 -0.0024356338 -0.00047307976 -0.0033595551 -0.0034742666 -19.707002 0 1509700 -19.707002 -19.707002 -0.00011204492 -0.00021432133 -0.00034601426 0.00022420083 -19.707002 0 1509760 -19.707002 -19.707002 -1.1870589e-06 2.4556927e-06 -7.4960094e-06 1.47914e-06 -19.707002 0 Loop time of 10.6129 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7066513508 -19.707002331 -19.707002331 Force two-norm initial, final = 0.0927373 1.07825e-06 Force max component initial, final = 0.0883977 2.48105e-07 Final line search alpha, max atom move = 0.5 1.24053e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.344 | 10.344 | 10.344 | 0.0 | 97.47 Neigh | 0.045844 | 0.045844 | 0.045844 | 0.0 | 0.43 Comm | 0.059885 | 0.059885 | 0.059885 | 0.0 | 0.56 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.01 Other | | 0.1621 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134869 ave 134869 max 134869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134869 Ave neighs/atom = 1162.66 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 : 1509760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509760 -19.709274 -19.709274 -2.5986526 2.9163524 -2.8209924 -7.8913176 -19.709274 0 1509800 -19.709364 -19.709364 -0.029083451 0.96166753 0.34415097 -1.3930688 -19.709364 0 1509900 -19.709372 -19.709372 0.14605424 0.29527993 0.022304899 0.12057789 -19.709372 0 1510000 -19.709374 -19.709374 0.064408077 0.21551652 0.0018755322 -0.024167817 -19.709374 0 1510100 -19.709375 -19.709375 0.039360173 0.16138784 -0.0012040052 -0.042103318 -19.709375 0 1510200 -19.709375 -19.709375 0.0029705237 0.027336403 0.0014358318 -0.019860664 -19.709375 0 1510300 -19.709375 -19.709375 -0.015815099 -0.028887246 -0.017812443 -0.00074560844 -19.709375 0 1510400 -19.709375 -19.709375 0.0051462334 0.01784947 0.013870189 -0.016280959 -19.709375 0 1510500 -19.709375 -19.709375 -0.0026768361 -0.002010924 -0.0022019307 -0.0038176535 -19.709375 0 1510600 -19.709375 -19.709375 -0.0012467812 -0.00021132751 0.00049548742 -0.0040245035 -19.709375 0 1510700 -19.709375 -19.709375 1.1826195e-06 5.9083381e-06 8.6718948e-06 -1.1032374e-05 -19.709375 0 1510750 -19.709375 -19.709375 -6.7328102e-07 -1.420079e-06 -1.3628565e-06 7.6309244e-07 -19.709375 0 Loop time of 14.8803 on 1 procs for 990 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7092735115 -19.7093754603 -19.7093754603 Force two-norm initial, final = 0.0384209 1.00339e-08 Force max component initial, final = 0.0331051 5.9564e-09 Final line search alpha, max atom move = 1 5.9564e-09 Iterations, force evaluations = 990 1979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.511 | 14.511 | 14.511 | 0.0 | 97.52 Neigh | 0.056468 | 0.056468 | 0.056468 | 0.0 | 0.38 Comm | 0.083416 | 0.083416 | 0.083416 | 0.0 | 0.56 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.01 Other | | 0.2283 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134868 ave 134868 max 134868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134868 Ave neighs/atom = 1162.66 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 : 1510750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510750 -19.706795 -19.706795 3.0078905 1.8669544 -1.3866414 8.5433585 -19.706795 0 1510800 -19.706901 -19.706901 0.2672114 0.11936609 0.27766707 0.40460105 -19.706901 0 1510900 -19.706904 -19.706904 -0.097703422 0.12100656 -0.68961513 0.27549831 -19.706904 0 1511000 -19.706907 -19.706907 0.089391953 -0.063563309 0.45443737 -0.12269821 -19.706907 0 1511100 -19.706909 -19.706909 -0.041908641 -0.04244538 -0.063423739 -0.019856803 -19.706909 0 1511200 -19.706909 -19.706909 0.015712736 0.012045454 0.0073123431 0.027780409 -19.706909 0 1511284 -19.706909 -19.706909 6.8313656e-06 0.00030188475 -0.00020578977 -7.5600882e-05 -19.706909 0 Loop time of 7.99714 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7067950262 -19.7069088978 -19.7069088978 Force two-norm initial, final = 0.0386406 2.19529e-06 Force max component initial, final = 0.0358375 1.26644e-06 Final line search alpha, max atom move = 1 1.26644e-06 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.814 | 7.814 | 7.814 | 0.0 | 97.71 Neigh | 0.015467 | 0.015467 | 0.015467 | 0.0 | 0.19 Comm | 0.04459 | 0.04459 | 0.04459 | 0.0 | 0.56 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.01 Other | | 0.1223 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134767 ave 134767 max 134767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134767 Ave neighs/atom = 1161.78 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 : 1511284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511284 -19.699535 -19.699535 8.6745969 0.68172025 0.17782621 25.164244 -19.699535 0 1511300 -19.699908 -19.699908 2.7954515 0.52468888 3.2217367 4.639929 -19.699908 0 1511400 -19.699977 -19.699977 -0.86336882 -1.4283436 -0.71043016 -0.45133265 -19.699977 0 1511500 -19.699978 -19.699978 0.0037499992 0.003151994 0.006017088 0.0020809156 -19.699978 0 1511600 -19.699978 -19.699978 0.00081697629 0.003520608 -0.0020999473 0.0010302682 -19.699978 0 1511611 -19.699978 -19.699978 -0.00023747479 -0.0011253321 -6.8680761e-05 0.00048158849 -19.699978 0 Loop time of 4.96294 on 1 procs for 327 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6995350206 -19.6999784357 -19.6999784357 Force two-norm initial, final = 0.107749 5.77998e-06 Force max component initial, final = 0.105568 4.72242e-06 Final line search alpha, max atom move = 1 4.72242e-06 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7891 | 4.7891 | 4.7891 | 0.0 | 96.50 Neigh | 0.068029 | 0.068029 | 0.068029 | 0.0 | 1.37 Comm | 0.030135 | 0.030135 | 0.030135 | 0.0 | 0.61 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.00 Modify | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.01 Other | | 0.07513 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134743 ave 134743 max 134743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134743 Ave neighs/atom = 1161.58 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 : 1511611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511611 -19.689038 -19.689038 12.885563 -0.67014342 1.4494459 37.877387 -19.689038 0 1511700 -19.689915 -19.689915 -0.90791447 -0.83887185 -3.5213845 1.636513 -19.689915 0 1511800 -19.68992 -19.68992 0.057012896 0.049595662 0.19072475 -0.069281725 -19.68992 0 1511900 -19.689921 -19.689921 0.017942315 -0.12214345 0.15129784 0.024672549 -19.689921 0 1512000 -19.689922 -19.689922 0.015911297 0.010649602 0.0068178003 0.030266488 -19.689922 0 1512100 -19.689922 -19.689922 0.02073904 0.011638833 0.0041856122 0.046392675 -19.689922 0 1512200 -19.689922 -19.689922 0.0097849248 -0.0014003734 0.014928244 0.015826904 -19.689922 0 1512300 -19.689922 -19.689922 0.0017580376 0.0003098913 0.0059221112 -0.00095788959 -19.689922 0 1512400 -19.689922 -19.689922 0.00051347293 0.00049460299 0.00051095907 0.00053485672 -19.689922 0 1512448 -19.689922 -19.689922 -0.00079126901 -0.00045011555 -0.0019973482 7.3656697e-05 -19.689922 0 Loop time of 12.5767 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6890378002 -19.6899220213 -19.6899220213 Force two-norm initial, final = 0.161984 8.64543e-06 Force max component initial, final = 0.15894 8.38393e-06 Final line search alpha, max atom move = 1 8.38393e-06 Iterations, force evaluations = 837 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.225 | 12.225 | 12.225 | 0.0 | 97.20 Neigh | 0.087078 | 0.087078 | 0.087078 | 0.0 | 0.69 Comm | 0.072786 | 0.072786 | 0.072786 | 0.0 | 0.58 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.01 Other | | 0.1909 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134770 ave 134770 max 134770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134770 Ave neighs/atom = 1161.81 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512448 -19.677171 -19.677171 15.131455 -1.8572585 2.234977 45.016647 -19.677171 0 1512500 -19.678315 -19.678315 -6.2221451 -2.668973 -5.1201124 -10.87735 -19.678315 0 1512600 -19.678355 -19.678355 -0.018945575 -0.095352289 0.11911088 -0.080595316 -19.678355 0 1512700 -19.678355 -19.678355 -0.019720054 0.005230092 -0.052122411 -0.012267844 -19.678355 0 1512800 -19.678355 -19.678355 0.0045939912 -0.0038280382 0.016259093 0.0013509188 -19.678355 0 1512900 -19.678355 -19.678355 -0.00075544936 -0.00079045805 -0.00058940605 -0.000886484 -19.678355 0 1513000 -19.678355 -19.678355 -4.0522647e-05 -4.6166266e-05 -3.3761256e-05 -4.1640419e-05 -19.678355 0 1513011 -19.678355 -19.678355 4.1928258e-05 5.9335754e-05 2.7601185e-05 3.8847835e-05 -19.678355 0 Loop time of 8.51796 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6771707695 -19.6783552591 -19.6783552591 Force two-norm initial, final = 0.19267 3.22049e-07 Force max component initial, final = 0.188967 2.49217e-07 Final line search alpha, max atom move = 1 2.49217e-07 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.227 | 8.227 | 8.227 | 0.0 | 96.58 Neigh | 0.10931 | 0.10931 | 0.10931 | 0.0 | 1.28 Comm | 0.051491 | 0.051491 | 0.051491 | 0.0 | 0.60 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.00 Modify | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.01 Other | | 0.1294 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134669 ave 134669 max 134669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134669 Ave neighs/atom = 1160.94 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 : 1513011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513011 -19.665369 -19.665369 15.559074 -2.7318138 2.5515386 46.857497 -19.665369 0 1513100 -19.666591 -19.666591 0.73032482 0.69103608 -0.94812011 2.4480585 -19.666591 0 1513200 -19.666617 -19.666617 -0.093531648 -0.84061117 0.48328456 0.07673166 -19.666617 0 1513300 -19.666619 -19.666619 -0.012799095 0.052466271 0.030820537 -0.12168409 -19.666619 0 1513400 -19.666619 -19.666619 -0.015862092 -0.026419667 -0.0063170217 -0.014849586 -19.666619 0 1513500 -19.66662 -19.66662 -0.050715393 -0.077110761 -0.018256901 -0.056778516 -19.66662 0 1513600 -19.66662 -19.66662 -0.023123423 -0.00860225 -0.045234236 -0.015533785 -19.66662 0 1513700 -19.66662 -19.66662 -0.010118943 -0.0050761704 -0.01551822 -0.009762439 -19.66662 0 1513800 -19.66662 -19.66662 0.0048937008 -0.00098308563 0.013328223 0.0023359648 -19.66662 0 1513900 -19.66662 -19.66662 -0.0007053812 -0.0019817868 -0.00087355868 0.00073920191 -19.66662 0 1514000 -19.66662 -19.66662 6.0821652e-06 1.3885872e-05 2.4714819e-07 4.1134759e-06 -19.66662 0 1514068 -19.66662 -19.66662 -1.8087101e-09 3.873332e-09 -4.2364934e-09 -5.0629688e-09 -19.66662 0 Loop time of 15.8742 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6653685542 -19.6666196533 -19.6666196533 Force two-norm initial, final = 0.200758 3.23876e-09 Force max component initial, final = 0.196781 8.9903e-10 Final line search alpha, max atom move = 0.5 4.49515e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.433 | 15.433 | 15.433 | 0.0 | 97.22 Neigh | 0.10623 | 0.10623 | 0.10623 | 0.0 | 0.67 Comm | 0.091728 | 0.091728 | 0.091728 | 0.0 | 0.58 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.0010872 | 0.0010872 | 0.0010872 | 0.0 | 0.01 Other | | 0.2421 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134615 ave 134615 max 134615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134615 Ave neighs/atom = 1160.47 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514068 -19.65447 -19.65447 14.727522 -3.1729639 2.5441067 44.811422 -19.65447 0 1514100 -19.655491 -19.655491 -3.5132723 1.496945 -11.601002 -0.43576026 -19.655491 0 1514200 -19.655602 -19.655602 0.28064667 0.53582497 -0.032355141 0.33847017 -19.655602 0 1514300 -19.655603 -19.655603 0.040449515 0.055687747 0.031881495 0.033779303 -19.655603 0 1514400 -19.655603 -19.655603 -0.064510909 -0.041993848 -0.086106346 -0.065432534 -19.655603 0 1514500 -19.655603 -19.655603 0.013979038 0.01353499 0.011958789 0.016443335 -19.655603 0 1514600 -19.655603 -19.655603 0.0075684014 0.01224065 0.0049932303 0.005471324 -19.655603 0 1514700 -19.655603 -19.655603 0.00053864738 -0.00090764496 0.0015822652 0.00094132189 -19.655603 0 1514800 -19.655603 -19.655603 0.0023744428 0.0047562196 0.0041458214 -0.0017787128 -19.655603 0 1514900 -19.655603 -19.655603 5.9518902e-06 7.9341858e-05 -5.3070683e-06 -5.6179119e-05 -19.655603 0 1514909 -19.655603 -19.655603 1.1739528e-05 3.7296454e-05 -2.2831771e-05 2.0753901e-05 -19.655603 0 Loop time of 12.6212 on 1 procs for 841 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6544695995 -19.6556034477 -19.6556034477 Force two-norm initial, final = 0.192185 3.4409e-07 Force max component initial, final = 0.188276 1.56788e-07 Final line search alpha, max atom move = 0.5 7.83941e-08 Iterations, force evaluations = 841 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.273 | 12.273 | 12.273 | 0.0 | 97.24 Neigh | 0.081877 | 0.081877 | 0.081877 | 0.0 | 0.65 Comm | 0.072428 | 0.072428 | 0.072428 | 0.0 | 0.57 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.00 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.01 Other | | 0.1929 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134487 ave 134487 max 134487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134487 Ave neighs/atom = 1159.37 Neighbor list builds = 43 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514909 -19.660948 -19.660948 -6.6202681 -1.2078904 1.3980717 -20.050986 -19.660948 0 1515000 -19.661211 -19.661211 0.22407747 0.70735423 0.07721798 -0.11233979 -19.661211 0 1515100 -19.661213 -19.661213 0.068389672 0.12189517 0.037466367 0.045807475 -19.661213 0 1515200 -19.661214 -19.661214 0.10038553 0.0050102474 0.075266306 0.22088003 -19.661214 0 1515300 -19.661216 -19.661216 0.0044457647 0.037432168 0.010026512 -0.034121385 -19.661216 0 1515400 -19.661216 -19.661216 0.0049351945 0.036902661 0.00083507565 -0.022932153 -19.661216 0 1515500 -19.661216 -19.661216 -0.016664783 -0.0065014515 -0.026653328 -0.016839569 -19.661216 0 1515600 -19.661216 -19.661216 -0.00031783067 -0.0014605877 0.0022503194 -0.0017432238 -19.661216 0 1515700 -19.661216 -19.661216 3.5557402e-05 -6.213501e-07 -5.9146209e-05 0.00016643977 -19.661216 0 1515800 -19.661216 -19.661216 1.3538919e-06 -3.2089926e-08 3.0072409e-06 1.0865246e-06 -19.661216 0 1515900 -19.661216 -19.661216 1.9598156e-08 -1.5448925e-09 1.3052559e-08 4.7286803e-08 -19.661216 0 1516000 -19.661216 -19.661216 -6.1471792e-08 -3.6855518e-08 -7.9334502e-08 -6.8225357e-08 -19.661216 0 1516100 -19.661216 -19.661216 -1.7672107e-09 -1.1446599e-09 -2.8843213e-09 -1.2726508e-09 -19.661216 0 1516200 -19.661216 -19.661216 1.2495085e-09 3.154043e-10 1.2202704e-09 2.2128507e-09 -19.661216 0 1516300 -19.661216 -19.661216 -1.2354404e-10 -6.8356901e-11 5.134458e-11 -3.5361979e-10 -19.661216 0 1516341 -19.661216 -19.661216 5.2806582e-11 7.1791947e-11 6.0011713e-11 2.6616087e-11 -19.661216 0 Loop time of 21.4158 on 1 procs for 1432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6609477461 -19.6612163764 -19.6612163764 Force two-norm initial, final = 0.0860041 5.58923e-13 Force max component initial, final = 0.084283 3.01706e-13 Final line search alpha, max atom move = 1 3.01706e-13 Iterations, force evaluations = 1432 2862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.919 | 20.919 | 20.919 | 0.0 | 97.68 Neigh | 0.045894 | 0.045894 | 0.045894 | 0.0 | 0.21 Comm | 0.11887 | 0.11887 | 0.11887 | 0.0 | 0.56 Output | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.00 Modify | 0.0015612 | 0.0015612 | 0.0015612 | 0.0 | 0.01 Other | | 0.3294 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134562 ave 134562 max 134562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134562 Ave neighs/atom = 1160.02 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 : 1516341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516341 -19.650556 -19.650556 13.012415 -3.5684202 2.8571783 39.748488 -19.650556 0 1516400 -19.651427 -19.651427 -0.78719486 -0.8892188 -0.8790204 -0.59334537 -19.651427 0 1516500 -19.651452 -19.651452 -0.073271193 -0.03659103 -0.25647469 0.073252143 -19.651452 0 1516600 -19.651452 -19.651452 0.013560755 -0.086337468 0.18483002 -0.057810287 -19.651452 0 1516700 -19.651453 -19.651453 -0.015703244 0.018691278 -0.044631112 -0.021169897 -19.651453 0 1516800 -19.651454 -19.651454 0.0028802786 0.0032904505 0.0031664975 0.002183888 -19.651454 0 1516900 -19.651454 -19.651454 0.0016766314 0.0035006889 -0.0025123177 0.0040415231 -19.651454 0 1517000 -19.651454 -19.651454 0.00021918012 -0.0011847361 0.0032151694 -0.001372893 -19.651454 0 1517100 -19.651454 -19.651454 6.2494451e-05 0.00037901486 0.00042732871 -0.00061886022 -19.651454 0 1517200 -19.651454 -19.651454 -0.0018149818 -0.0011651619 -0.0014813279 -0.0027984555 -19.651454 0 1517300 -19.651454 -19.651454 -0.00029989225 -0.00073782493 -0.00059973692 0.00043788511 -19.651454 0 1517398 -19.651454 -19.651454 -3.9114983e-08 -7.571379e-07 7.4028952e-07 -1.0049658e-07 -19.651454 0 Loop time of 15.8102 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6505555273 -19.6514535707 -19.6514535707 Force two-norm initial, final = 0.170888 9.23732e-08 Force max component initial, final = 0.167041 1.76277e-08 Final line search alpha, max atom move = 0.5 8.81387e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.41 | 15.41 | 15.41 | 0.0 | 97.47 Neigh | 0.068535 | 0.068535 | 0.068535 | 0.0 | 0.43 Comm | 0.088963 | 0.088963 | 0.088963 | 0.0 | 0.56 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.01 Other | | 0.2411 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134489 ave 134489 max 134489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134489 Ave neighs/atom = 1159.39 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1517398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517398 -19.642385 -19.642385 11.16266 -3.3790923 2.4268513 34.440221 -19.642385 0 1517400 -19.642425 -19.642425 -0.47617474 1.2225031 1.0953648 -3.7463921 -19.642425 0 1517500 -19.64306 -19.64306 0.22841606 0.049395359 0.28570263 0.35015017 -19.64306 0 1517600 -19.643064 -19.643064 -0.0013496631 -0.037958994 -0.0069988513 0.040908856 -19.643064 0 1517700 -19.643064 -19.643064 0.013324523 -0.072572025 0.056095183 0.05645041 -19.643064 0 1517800 -19.643065 -19.643065 -0.014770365 -0.013864954 -0.012688039 -0.017758102 -19.643065 0 1517871 -19.643065 -19.643065 -5.9416353e-05 -0.00056542095 -9.0385501e-06 0.00039621045 -19.643065 0 Loop time of 7.11797 on 1 procs for 473 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6423853799 -19.6430645626 -19.6430645626 Force two-norm initial, final = 0.148188 4.35087e-06 Force max component initial, final = 0.144793 2.37813e-06 Final line search alpha, max atom move = 1 2.37813e-06 Iterations, force evaluations = 473 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9054 | 6.9054 | 6.9054 | 0.0 | 97.01 Neigh | 0.061098 | 0.061098 | 0.061098 | 0.0 | 0.86 Comm | 0.041756 | 0.041756 | 0.041756 | 0.0 | 0.59 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.01 Other | | 0.109 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134486 ave 134486 max 134486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134486 Ave neighs/atom = 1159.36 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 : 1517871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517871 -19.635717 -19.635717 9.1292807 -2.9160124 1.9726369 28.331217 -19.635717 0 1517900 -19.636142 -19.636142 -0.18329984 0.64732043 -0.24560666 -0.95161331 -19.636142 0 1518000 -19.636183 -19.636183 -0.11415066 -0.14467872 -0.075283444 -0.12248983 -19.636183 0 1518100 -19.636184 -19.636184 0.011514257 -0.0029232596 0.11224304 -0.074777011 -19.636184 0 1518200 -19.636184 -19.636184 0.0036389602 0.00061980855 0.0025551584 0.0077419137 -19.636184 0 1518300 -19.636184 -19.636184 -4.3344186e-05 0.0031611765 0.002181818 -0.0054730271 -19.636184 0 1518400 -19.636184 -19.636184 6.5585807e-06 -9.2131186e-05 -6.4644974e-05 0.0001764519 -19.636184 0 1518500 -19.636184 -19.636184 -2.456227e-05 2.2984602e-05 2.1316845e-05 -0.00011798826 -19.636184 0 1518600 -19.636184 -19.636184 5.7532201e-08 2.7090307e-06 1.3099753e-06 -3.8464094e-06 -19.636184 0 1518700 -19.636184 -19.636184 -1.8871666e-06 -5.7852521e-06 -1.9990465e-06 2.1227989e-06 -19.636184 0 1518800 -19.636184 -19.636184 3.9172253e-07 1.0032801e-08 3.0843457e-07 8.5670023e-07 -19.636184 0 1518900 -19.636184 -19.636184 2.3652109e-08 3.8456021e-08 4.1384629e-08 -8.884322e-09 -19.636184 0 1518997 -19.636184 -19.636184 -9.7098924e-12 -6.6569102e-11 -3.8611434e-10 4.2355377e-10 -19.636184 0 Loop time of 16.8145 on 1 procs for 1126 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6357167184 -19.6361840504 -19.6361840504 Force two-norm initial, final = 0.121982 5.3401e-12 Force max component initial, final = 0.119153 1.78133e-12 Final line search alpha, max atom move = 1 1.78133e-12 Iterations, force evaluations = 1126 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.396 | 16.396 | 16.396 | 0.0 | 97.51 Neigh | 0.064955 | 0.064955 | 0.064955 | 0.0 | 0.39 Comm | 0.095118 | 0.095118 | 0.095118 | 0.0 | 0.57 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0012167 | 0.0012167 | 0.0012167 | 0.0 | 0.01 Other | | 0.257 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134406 ave 134406 max 134406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134406 Ave neighs/atom = 1158.67 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518997 -19.63056 -19.63056 7.0741355 -2.3563254 1.5190954 22.059636 -19.63056 0 1519000 -19.630579 -19.630579 3.9256743 2.2716651 1.9060413 7.5993166 -19.630579 0 1519100 -19.63084 -19.63084 -0.33589546 -0.26284851 -0.89658419 0.15174631 -19.63084 0 1519200 -19.630846 -19.630846 0.13170866 0.11248413 0.36910343 -0.086461579 -19.630846 0 1519300 -19.630847 -19.630847 -0.020943518 -0.14157998 0.052543199 0.026206226 -19.630847 0 1519400 -19.630848 -19.630848 0.019877809 -0.0046931051 -0.010090021 0.074416552 -19.630848 0 1519500 -19.630848 -19.630848 -0.0072605355 -0.0083313099 -0.0075099047 -0.0059403917 -19.630848 0 1519505 -19.630848 -19.630848 0.0039823269 0.0056183827 0.0038977329 0.0024308651 -19.630848 0 Loop time of 7.60493 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6305597512 -19.6308478002 -19.6308478002 Force two-norm initial, final = 0.0950269 3.3775e-05 Force max component initial, final = 0.0928048 2.3643e-05 Final line search alpha, max atom move = 1 2.3643e-05 Iterations, force evaluations = 508 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4104 | 7.4104 | 7.4104 | 0.0 | 97.44 Neigh | 0.034428 | 0.034428 | 0.034428 | 0.0 | 0.45 Comm | 0.042928 | 0.042928 | 0.042928 | 0.0 | 0.56 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.00 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.01 Other | | 0.1164 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134389 ave 134389 max 134389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134389 Ave neighs/atom = 1158.53 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 : 1519505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519505 -19.626898 -19.626898 5.0134762 -1.69999 1.0826449 15.657774 -19.626898 0 1519600 -19.627048 -19.627048 -0.083056123 -0.17936887 -0.05455354 -0.015245959 -19.627048 0 1519700 -19.627049 -19.627049 0.018554716 -0.032113417 0.033392943 0.054384622 -19.627049 0 1519800 -19.627049 -19.627049 0.0019944293 0.0021044958 0.0014438524 0.0024349397 -19.627049 0 1519900 -19.627049 -19.627049 -0.014177676 -0.021398087 0.010891044 -0.032025984 -19.627049 0 1520000 -19.627049 -19.627049 -0.0012978894 -0.00050037115 -0.0031226077 -0.00027068951 -19.627049 0 1520100 -19.627049 -19.627049 -0.00070843738 -0.002464711 0.0016852812 -0.0013458823 -19.627049 0 1520200 -19.627049 -19.627049 -0.0015031955 -0.00042318416 -0.00060947051 -0.0034769318 -19.627049 0 1520300 -19.627049 -19.627049 0.0008373088 0.0011551565 0.00028810882 0.0010686611 -19.627049 0 1520327 -19.627049 -19.627049 -0.00012760121 -0.00026137933 -0.00011153991 -9.8843827e-06 -19.627049 0 Loop time of 12.2759 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6268979583 -19.6270487956 -19.6270487956 Force two-norm initial, final = 0.0674944 1.22239e-06 Force max component initial, final = 0.0658883 1.1001e-06 Final line search alpha, max atom move = 1 1.1001e-06 Iterations, force evaluations = 822 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.983 | 11.983 | 11.983 | 0.0 | 97.62 Neigh | 0.034348 | 0.034348 | 0.034348 | 0.0 | 0.28 Comm | 0.068233 | 0.068233 | 0.068233 | 0.0 | 0.56 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.01 Other | | 0.189 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134325 ave 134325 max 134325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134325 Ave neighs/atom = 1157.97 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 : 1520327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520327 -19.624707 -19.624707 2.9673717 -1.07166 0.63239059 9.3413846 -19.624707 0 1520400 -19.624764 -19.624764 -0.13825406 0.018964587 -0.75875872 0.32503195 -19.624764 0 1520500 -19.624765 -19.624765 -0.06668008 -0.066671421 -0.19452252 0.061153701 -19.624765 0 1520600 -19.624766 -19.624766 -0.030256724 -0.070483448 -0.048009089 0.027722366 -19.624766 0 1520700 -19.624766 -19.624766 0.030389375 0.013868431 0.046309287 0.030990408 -19.624766 0 1520800 -19.624766 -19.624766 0.0045777434 -0.00074681331 0.014487261 -7.2177056e-06 -19.624766 0 1520900 -19.624766 -19.624766 -3.6122393e-05 0.00061738305 0.00082400149 -0.0015497517 -19.624766 0 1521000 -19.624766 -19.624766 -0.001576374 -0.00074276708 -0.0016681777 -0.0023181773 -19.624766 0 1521100 -19.624766 -19.624766 0.00016376574 0.00014137225 5.2812887e-05 0.00029711209 -19.624766 0 1521200 -19.624766 -19.624766 4.1029754e-05 -1.7308942e-05 -0.00017020632 0.00031060452 -19.624766 0 1521300 -19.624766 -19.624766 -2.6895058e-05 -3.878554e-05 -6.8621524e-05 2.6721891e-05 -19.624766 0 1521400 -19.624766 -19.624766 -4.7264223e-06 -2.7717715e-07 -8.7486906e-06 -5.1533992e-06 -19.624766 0 1521416 -19.624766 -19.624766 8.4387937e-07 9.5365588e-07 7.3145975e-07 8.4652249e-07 -19.624766 0 Loop time of 16.2179 on 1 procs for 1089 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6247067514 -19.6247658737 -19.6247658737 Force two-norm initial, final = 0.0403464 8.9154e-09 Force max component initial, final = 0.0393157 4.01419e-09 Final line search alpha, max atom move = 1 4.01419e-09 Iterations, force evaluations = 1089 2173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.855 | 15.855 | 15.855 | 0.0 | 97.76 Neigh | 0.023029 | 0.023029 | 0.023029 | 0.0 | 0.14 Comm | 0.090195 | 0.090195 | 0.090195 | 0.0 | 0.56 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.0012078 | 0.0012078 | 0.0012078 | 0.0 | 0.01 Other | | 0.2479 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134305 ave 134305 max 134305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134305 Ave neighs/atom = 1157.8 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 : 1521416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521416 -19.623969 -19.623969 1.060223 -0.29950901 0.22115369 3.2590243 -19.623969 0 1521500 -19.623982 -19.623982 0.11613229 0.055288223 -0.073974577 0.36708322 -19.623982 0 1521600 -19.623982 -19.623982 0.07755746 0.014370367 0.054757051 0.16354496 -19.623982 0 1521700 -19.623982 -19.623982 0.0025619893 -0.03353119 0.0038172154 0.037399943 -19.623982 0 1521800 -19.623982 -19.623982 0.0030615439 0.006061848 0.00053405329 0.0025887303 -19.623982 0 1521900 -19.623982 -19.623982 -0.000105195 0.00015246184 -0.00037420471 -9.3842115e-05 -19.623982 0 1522000 -19.623982 -19.623982 -3.1644793e-06 -1.8891397e-06 1.6632288e-06 -9.267527e-06 -19.623982 0 1522100 -19.623982 -19.623982 -1.3027127e-07 -2.0335023e-06 3.1820725e-06 -1.539384e-06 -19.623982 0 1522122 -19.623982 -19.623982 1.1437001e-09 -6.6963955e-09 1.3444822e-08 -3.3173262e-09 -19.623982 0 Loop time of 10.5691 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6239685982 -19.6239818465 -19.6239818465 Force two-norm initial, final = 0.0142351 6.31337e-09 Force max component initial, final = 0.0137179 1.33714e-09 Final line search alpha, max atom move = 0.5 6.68568e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.328 | 10.328 | 10.328 | 0.0 | 97.71 Neigh | 0.019272 | 0.019272 | 0.019272 | 0.0 | 0.18 Comm | 0.058231 | 0.058231 | 0.058231 | 0.0 | 0.55 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.01 Other | | 0.163 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134277 ave 134277 max 134277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134277 Ave neighs/atom = 1157.56 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 : 1522122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522122 -19.624677 -19.624677 -0.89949317 0.33290875 -0.20104729 -2.830341 -19.624677 0 1522200 -19.624689 -19.624689 0.017133784 0.040949347 0.014360087 -0.0039080821 -19.624689 0 1522300 -19.624689 -19.624689 0.012599016 0.0080342318 0.029449096 0.00031372072 -19.624689 0 1522400 -19.624689 -19.624689 0.013644678 0.036298095 0.0053348657 -0.00069892803 -19.624689 0 1522500 -19.624689 -19.624689 -0.0037812487 -0.0019539547 -0.0061399025 -0.003249889 -19.624689 0 1522600 -19.624689 -19.624689 -0.00033176578 -0.0023702591 0.0015739049 -0.00019894318 -19.624689 0 1522700 -19.624689 -19.624689 0.0010688544 0.0020800629 -0.00072088895 0.0018473892 -19.624689 0 1522800 -19.624689 -19.624689 0.0020490581 0.0022180439 0.00077167861 0.0031574519 -19.624689 0 1522843 -19.624689 -19.624689 1.030722e-06 2.0157355e-05 -2.0914194e-05 3.8490044e-06 -19.624689 0 Loop time of 10.7589 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6246772193 -19.6246890368 -19.6246890368 Force two-norm initial, final = 0.012446 7.17113e-07 Force max component initial, final = 0.011914 1.54197e-07 Final line search alpha, max atom move = 0.5 7.70983e-08 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.526 | 10.526 | 10.526 | 0.0 | 97.84 Neigh | 0.0077822 | 0.0077822 | 0.0077822 | 0.0 | 0.07 Comm | 0.059033 | 0.059033 | 0.059033 | 0.0 | 0.55 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.01 Other | | 0.1646 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134265 ave 134265 max 134265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134265 Ave neighs/atom = 1157.46 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 : 1522843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522843 -19.62684 -19.62684 -2.7178775 1.0095702 -0.56453622 -8.5986666 -19.62684 0 1522900 -19.626892 -19.626892 0.16496493 0.19808722 0.73150743 -0.43469987 -19.626892 0 1523000 -19.626894 -19.626894 0.0076129095 0.027223198 -0.01693213 0.01254766 -19.626894 0 1523100 -19.626894 -19.626894 0.044577321 0.058688446 -0.090212926 0.16525644 -19.626894 0 1523200 -19.626894 -19.626894 -0.10757779 -0.10169577 -0.13225042 -0.088787176 -19.626894 0 1523300 -19.626894 -19.626894 -0.0010712021 -0.0034363905 -0.0036774704 0.0039002544 -19.626894 0 1523400 -19.626894 -19.626894 1.0421722e-05 -2.2727607e-05 1.6657232e-05 3.7335542e-05 -19.626894 0 1523500 -19.626894 -19.626894 7.652386e-06 9.7920273e-06 7.0252376e-06 6.1398931e-06 -19.626894 0 1523549 -19.626894 -19.626894 -7.5107938e-10 -2.2233291e-08 2.2302992e-09 1.7749753e-08 -19.626894 0 Loop time of 10.5276 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6268403699 -19.626893985 -19.626893985 Force two-norm initial, final = 0.0371467 5.52755e-09 Force max component initial, final = 0.0361938 1.13369e-09 Final line search alpha, max atom move = 0.5 5.66843e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.291 | 10.291 | 10.291 | 0.0 | 97.75 Neigh | 0.015514 | 0.015514 | 0.015514 | 0.0 | 0.15 Comm | 0.058348 | 0.058348 | 0.058348 | 0.0 | 0.55 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.01 Other | | 0.1619 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134308 ave 134308 max 134308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134308 Ave neighs/atom = 1157.83 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 : 1523549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523549 -19.630476 -19.630476 -4.5793014 1.5616274 -0.97626767 -14.323264 -19.630476 0 1523600 -19.630606 -19.630606 -1.88858 -1.0324732 -2.3171912 -2.3160757 -19.630606 0 1523700 -19.630612 -19.630612 -0.018193452 -0.13091843 0.061194072 0.015143999 -19.630612 0 1523800 -19.630613 -19.630613 0.0036572362 -0.032957727 -0.075790044 0.11971948 -19.630613 0 1523900 -19.630613 -19.630613 0.023734779 0.032385587 -0.0063198617 0.045138612 -19.630613 0 1524000 -19.630614 -19.630614 0.032609801 0.10464432 -0.080010089 0.073195176 -19.630614 0 1524100 -19.630614 -19.630614 0.0061168038 0.031965314 0.0072792835 -0.020894186 -19.630614 0 1524199 -19.630614 -19.630614 -0.00034705044 0.00038158026 -0.001091103 -0.00033162864 -19.630614 0 Loop time of 9.74884 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6304760155 -19.6306138041 -19.6306138041 Force two-norm initial, final = 0.0617351 5.29689e-06 Force max component initial, final = 0.0602838 4.59152e-06 Final line search alpha, max atom move = 1 4.59152e-06 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4802 | 9.4802 | 9.4802 | 0.0 | 97.24 Neigh | 0.061347 | 0.061347 | 0.061347 | 0.0 | 0.63 Comm | 0.05624 | 0.05624 | 0.05624 | 0.0 | 0.58 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.01 Other | | 0.1501 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134318 ave 134318 max 134318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134318 Ave neighs/atom = 1157.91 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 : 1524199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524199 -19.635607 -19.635607 -6.3575176 2.0816029 -1.3434494 -19.810706 -19.635607 0 1524200 -19.635619 -19.635619 2.6098762 4.7156403 3.4741406 -0.36015233 -19.635619 0 1524300 -19.635859 -19.635859 0.37309117 1.449344 -0.41175125 0.081680764 -19.635859 0 1524400 -19.635867 -19.635867 -0.2088658 -0.50907294 -0.37089482 0.25337036 -19.635867 0 1524500 -19.635868 -19.635868 -0.00813648 0.17594363 -0.037751309 -0.16260176 -19.635868 0 1524600 -19.635869 -19.635869 -0.051358511 -0.049388953 -0.071058239 -0.033628342 -19.635869 0 1524700 -19.635869 -19.635869 -0.031456966 -0.043150853 -0.011199308 -0.040020737 -19.635869 0 1524800 -19.635869 -19.635869 -0.026388554 -0.036279972 -0.025461794 -0.017423897 -19.635869 0 1524900 -19.635869 -19.635869 -0.020941121 -0.018284575 -0.017330154 -0.027208633 -19.635869 0 1525000 -19.635869 -19.635869 -0.016797041 -0.018483599 0.0014929007 -0.033400424 -19.635869 0 1525100 -19.635869 -19.635869 0.0034596842 0.0023971415 0.0027411109 0.0052408001 -19.635869 0 1525200 -19.635869 -19.635869 -0.00046900818 -0.0002841264 -0.0006791965 -0.00044370163 -19.635869 0 1525300 -19.635869 -19.635869 7.6395268e-05 8.5616316e-05 8.6047153e-05 5.7522335e-05 -19.635869 0 1525400 -19.635869 -19.635869 2.3918253e-05 1.9788005e-05 2.0735218e-05 3.1231535e-05 -19.635869 0 1525500 -19.635869 -19.635869 3.0863619e-06 3.6618718e-06 3.468564e-06 2.1286498e-06 -19.635869 0 1525600 -19.635869 -19.635869 7.2278721e-08 1.1459543e-07 1.1711563e-07 -1.4874904e-08 -19.635869 0 1525700 -19.635869 -19.635869 2.4950384e-09 3.5919815e-09 3.5006017e-09 3.9253205e-10 -19.635869 0 1525800 -19.635869 -19.635869 2.065635e-10 6.433641e-10 6.8850558e-10 -7.1217917e-10 -19.635869 0 1525899 -19.635869 -19.635869 3.294906e-12 3.3370363e-11 -2.1224734e-11 -2.2609109e-12 -19.635869 0 Loop time of 25.36 on 1 procs for 1700 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.635607035 -19.6358689101 -19.6358689101 Force two-norm initial, final = 0.0853131 3.14874e-13 Force max component initial, final = 0.083365 1.40387e-13 Final line search alpha, max atom move = 1 1.40387e-13 Iterations, force evaluations = 1700 3397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.788 | 24.788 | 24.788 | 0.0 | 97.75 Neigh | 0.038315 | 0.038315 | 0.038315 | 0.0 | 0.15 Comm | 0.14175 | 0.14175 | 0.14175 | 0.0 | 0.56 Output | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.00 Modify | 0.0017242 | 0.0017242 | 0.0017242 | 0.0 | 0.01 Other | | 0.3891 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134357 ave 134357 max 134357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134357 Ave neighs/atom = 1158.25 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 : 1525899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525899 -19.642248 -19.642248 -8.0590688 2.5358572 -1.738866 -24.974198 -19.642248 0 1525900 -19.642266 -19.642266 3.3037145 5.9668376 4.4015662 -0.45726018 -19.642266 0 1526000 -19.64266 -19.64266 -0.44754361 -0.8894497 -0.33449519 -0.11868596 -19.64266 0 1526100 -19.642668 -19.642668 -0.03866415 -0.19205327 -0.018246848 0.094307673 -19.642668 0 1526200 -19.642668 -19.642668 -0.051656283 -0.02461988 -0.11104946 -0.019299506 -19.642668 0 1526300 -19.642669 -19.642669 -0.09304468 -0.074693527 -0.051832209 -0.1526083 -19.642669 0 1526400 -19.642669 -19.642669 -0.0003242469 0.0036316173 0.0050693937 -0.0096737517 -19.642669 0 1526500 -19.642669 -19.642669 0.013098711 0.021925062 0.025461239 -0.0080901688 -19.642669 0 1526600 -19.642669 -19.642669 0.0048146925 0.0070676118 0.0067821373 0.00059432825 -19.642669 0 1526700 -19.642669 -19.642669 -0.0020138715 -0.0036629735 -0.00065910835 -0.0017195326 -19.642669 0 1526800 -19.642669 -19.642669 0.00011427408 0.00047746987 -0.00053495366 0.00040030604 -19.642669 0 1526900 -19.642669 -19.642669 0.00027476587 0.00012353193 0.00057393279 0.00012683288 -19.642669 0 1527000 -19.642669 -19.642669 5.2687658e-05 2.3207071e-05 2.9998709e-05 0.00010485719 -19.642669 0 1527100 -19.642669 -19.642669 1.2784531e-05 4.9621117e-06 1.0695881e-05 2.2695601e-05 -19.642669 0 1527200 -19.642669 -19.642669 1.295561e-06 7.1154309e-07 7.0005255e-07 2.4750875e-06 -19.642669 0 1527300 -19.642669 -19.642669 3.8677053e-08 2.9943488e-08 1.4366867e-08 7.1720806e-08 -19.642669 0 1527389 -19.642669 -19.642669 1.0856586e-09 -1.6528835e-09 3.1397607e-09 1.7700986e-09 -19.642669 0 Loop time of 22.3053 on 1 procs for 1490 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.642248047 -19.6426694306 -19.6426694306 Force two-norm initial, final = 0.107505 1.76057e-11 Force max component initial, final = 0.105068 1.32056e-11 Final line search alpha, max atom move = 1 1.32056e-11 Iterations, force evaluations = 1490 2976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.783 | 21.783 | 21.783 | 0.0 | 97.66 Neigh | 0.053637 | 0.053637 | 0.053637 | 0.0 | 0.24 Comm | 0.12381 | 0.12381 | 0.12381 | 0.0 | 0.56 Output | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.00 Modify | 0.0016825 | 0.0016825 | 0.0016825 | 0.0 | 0.01 Other | | 0.3428 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134359 ave 134359 max 134359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134359 Ave neighs/atom = 1158.27 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527389 -19.650375 -19.650375 -9.627369 2.8528403 -2.061394 -29.673553 -19.650375 0 1527400 -19.650858 -19.650858 -9.3564452 -7.4159061 -10.04098 -10.61245 -19.650858 0 1527500 -19.650972 -19.650972 -0.081600433 0.0063515823 0.01018982 -0.2613427 -19.650972 0 1527600 -19.65098 -19.65098 0.19748174 0.17378764 0.27798378 0.14067381 -19.65098 0 1527700 -19.65098 -19.65098 0.074805963 0.037936934 0.10616667 0.080314281 -19.65098 0 1527800 -19.65098 -19.65098 -0.0087364179 -0.016814271 -0.015787961 0.006392978 -19.65098 0 1527900 -19.65098 -19.65098 0.0013314562 -0.0071758679 -0.0045692024 0.015739439 -19.65098 0 1528000 -19.65098 -19.65098 0.00011372216 8.7461106e-05 8.7072083e-05 0.0001666333 -19.65098 0 1528095 -19.65098 -19.65098 -6.2967141e-08 5.962674e-06 -6.1204172e-06 -3.1158264e-08 -19.65098 0 Loop time of 10.6206 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6503746906 -19.650980209 -19.650980209 Force two-norm initial, final = 0.127653 6.57227e-08 Force max component initial, final = 0.124801 2.57329e-08 Final line search alpha, max atom move = 0.5 1.28665e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.292 | 10.292 | 10.292 | 0.0 | 96.91 Neigh | 0.10209 | 0.10209 | 0.10209 | 0.0 | 0.96 Comm | 0.06309 | 0.06309 | 0.06309 | 0.0 | 0.59 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.01 Other | | 0.1622 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134454 ave 134454 max 134454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134454 Ave neighs/atom = 1159.09 Neighbor list builds = 53 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528095 -19.659881 -19.659881 -11.064597 2.9381004 -2.3740628 -33.757829 -19.659881 0 1528100 -19.660401 -19.660401 -1.1001672 6.4490978 5.2524969 -15.002096 -19.660401 0 1528200 -19.660655 -19.660655 1.2174317 1.5505329 1.3883118 0.71345028 -19.660655 0 1528300 -19.660666 -19.660666 -0.086300165 0.14979365 -0.47659945 0.067905309 -19.660666 0 1528400 -19.660669 -19.660669 -0.033589031 -0.39640189 0.34148358 -0.045848782 -19.660669 0 1528500 -19.660675 -19.660675 -0.14987717 -0.21775534 -0.099486778 -0.1323894 -19.660675 0 1528600 -19.660676 -19.660676 0.031272859 0.049919316 0.02944226 0.014457 -19.660676 0 1528700 -19.660676 -19.660676 -0.016563192 0.0024044944 -0.038835987 -0.013258083 -19.660676 0 1528800 -19.660676 -19.660676 -0.0059799642 -0.0046935155 -0.0083154298 -0.0049309475 -19.660676 0 1528900 -19.660676 -19.660676 0.002766706 0.0015058047 0.0038169434 0.0029773698 -19.660676 0 1529000 -19.660676 -19.660676 -0.001771074 -0.0014057963 -0.0014149929 -0.0024924326 -19.660676 0 1529100 -19.660676 -19.660676 0.00051440517 0.0007189503 2.5112303e-05 0.0007991529 -19.660676 0 1529200 -19.660676 -19.660676 0.00013795769 -2.4918424e-05 1.0048282e-05 0.0004287432 -19.660676 0 1529300 -19.660676 -19.660676 -3.3693039e-07 1.5267531e-05 -1.0647101e-05 -5.6312211e-06 -19.660676 0 1529400 -19.660676 -19.660676 -1.9067071e-05 -5.2087587e-05 1.3099031e-05 -1.8212655e-05 -19.660676 0 1529500 -19.660676 -19.660676 2.145839e-08 4.4302459e-08 -1.5597074e-07 1.7604345e-07 -19.660676 0 1529600 -19.660676 -19.660676 5.4833666e-08 -4.4502754e-07 -5.0321521e-07 1.1127437e-06 -19.660676 0 1529616 -19.660676 -19.660676 6.4336321e-08 3.2757324e-07 2.3233358e-07 -3.6689786e-07 -19.660676 0 Loop time of 22.7794 on 1 procs for 1521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6598806241 -19.6606755246 -19.6606755246 Force two-norm initial, final = 0.145086 2.64326e-09 Force max component initial, final = 0.141927 1.54258e-09 Final line search alpha, max atom move = 1 1.54258e-09 Iterations, force evaluations = 1521 3037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.188 | 22.188 | 22.188 | 0.0 | 97.41 Neigh | 0.10918 | 0.10918 | 0.10918 | 0.0 | 0.48 Comm | 0.12991 | 0.12991 | 0.12991 | 0.0 | 0.57 Output | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.00 Modify | 0.0015745 | 0.0015745 | 0.0015745 | 0.0 | 0.01 Other | | 0.3497 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134508 ave 134508 max 134508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134508 Ave neighs/atom = 1159.55 Neighbor list builds = 57 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529616 -19.670505 -19.670505 -12.080467 2.9033961 -2.6148448 -36.529953 -19.670505 0 1529700 -19.671438 -19.671438 0.1422374 -0.064339312 0.23958206 0.25146944 -19.671438 0 1529800 -19.671453 -19.671453 -0.00018816484 -5.22478e-05 0.007858786 -0.0083710328 -19.671453 0 1529900 -19.671454 -19.671454 0.0012008455 0.0018694447 -0.0074506554 0.0091837473 -19.671454 0 1530000 -19.671454 -19.671454 -0.0064366064 -0.0050346661 -0.0038862848 -0.010388868 -19.671454 0 1530100 -19.671454 -19.671454 -0.012649405 -0.0095107859 -0.031825327 0.0033878976 -19.671454 0 1530200 -19.671454 -19.671454 -0.011184331 -0.015897395 -0.015035809 -0.0026197905 -19.671454 0 1530300 -19.671454 -19.671454 -0.0065767442 -0.011016239 -0.0015221383 -0.0071918549 -19.671454 0 1530400 -19.671454 -19.671454 -0.00040044672 0.0007717567 0.00061239799 -0.0025854949 -19.671454 0 1530471 -19.671454 -19.671454 -0.0002713341 -0.0013575345 -0.0012504796 0.0017940119 -19.671454 0 Loop time of 12.8895 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6705050703 -19.6714538021 -19.6714538021 Force two-norm initial, final = 0.156905 1.08634e-05 Force max component initial, final = 0.153519 7.53973e-06 Final line search alpha, max atom move = 1 7.53973e-06 Iterations, force evaluations = 855 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.52 | 12.52 | 12.52 | 0.0 | 97.13 Neigh | 0.096631 | 0.096631 | 0.096631 | 0.0 | 0.75 Comm | 0.074725 | 0.074725 | 0.074725 | 0.0 | 0.58 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.00 Modify | 0.00092721 | 0.00092721 | 0.00092721 | 0.0 | 0.01 Other | | 0.1968 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134653 ave 134653 max 134653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134653 Ave neighs/atom = 1160.8 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530471 -19.681711 -19.681711 -12.439554 2.6354204 -2.650108 -37.303976 -19.681711 0 1530500 -19.682636 -19.682636 -0.26288912 -0.20723677 -0.13526571 -0.44616488 -19.682636 0 1530600 -19.68271 -19.68271 0.40434436 0.014568728 0.30811516 0.89034921 -19.68271 0 1530700 -19.682718 -19.682718 -0.011704367 -0.075385625 0.029325034 0.01094749 -19.682718 0 1530800 -19.682718 -19.682718 -0.029137908 -0.0029532334 -0.017371577 -0.067088912 -19.682718 0 1530900 -19.682718 -19.682718 0.025097547 0.027060293 0.047607765 0.00062458353 -19.682718 0 1531000 -19.682718 -19.682718 0.0051883516 -0.0013193319 0.0081658793 0.0087185073 -19.682718 0 1531100 -19.682718 -19.682718 0.00030650574 0.00072041131 -0.00057269052 0.00077179643 -19.682718 0 1531177 -19.682718 -19.682718 -6.1934715e-07 -1.4169553e-05 -3.6653303e-06 1.5976842e-05 -19.682718 0 Loop time of 10.6307 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6817110592 -19.6827179826 -19.6827179826 Force two-norm initial, final = 0.160112 1.09968e-06 Force max component initial, final = 0.156703 2.2066e-07 Final line search alpha, max atom move = 0.5 1.1033e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.312 | 10.312 | 10.312 | 0.0 | 97.00 Neigh | 0.092621 | 0.092621 | 0.092621 | 0.0 | 0.87 Comm | 0.062294 | 0.062294 | 0.062294 | 0.0 | 0.59 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.01 Other | | 0.1628 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134673 ave 134673 max 134673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134673 Ave neighs/atom = 1160.97 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 : 1531177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531177 -19.692552 -19.692552 -11.777178 2.0924857 -2.4137863 -35.010235 -19.692552 0 1531200 -19.693369 -19.693369 7.1568355 7.0445094 6.1591704 8.2668267 -19.693369 0 1531300 -19.69345 -19.69345 0.26988707 0.3334005 0.17063801 0.3056227 -19.69345 0 1531400 -19.693452 -19.693452 -0.14655468 -0.089701129 -0.27096976 -0.078993136 -19.693452 0 1531500 -19.693453 -19.693453 -0.11540585 -0.18458292 -0.15352897 -0.0081056594 -19.693453 0 1531600 -19.693453 -19.693453 0.02607515 0.050770514 -0.024497893 0.05195283 -19.693453 0 1531700 -19.693453 -19.693453 -0.00010161833 0.00067721026 0.00087446406 -0.0018565293 -19.693453 0 1531800 -19.693453 -19.693453 -1.9655421e-05 -0.00033349661 -0.0001861489 0.00046067924 -19.693453 0 1531883 -19.693453 -19.693453 -3.0163644e-08 -8.4557127e-07 2.1197931e-06 -1.3647128e-06 -19.693453 0 Loop time of 10.6588 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6925518338 -19.6934534904 -19.6934534904 Force two-norm initial, final = 0.150151 1.261e-07 Force max component initial, final = 0.147003 2.76383e-08 Final line search alpha, max atom move = 0.5 1.38192e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.33 | 10.33 | 10.33 | 0.0 | 96.92 Neigh | 0.10225 | 0.10225 | 0.10225 | 0.0 | 0.96 Comm | 0.063052 | 0.063052 | 0.063052 | 0.0 | 0.59 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.01 Other | | 0.1623 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134778 ave 134778 max 134778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134778 Ave neighs/atom = 1161.88 Neighbor list builds = 53 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531883 -19.701603 -19.701603 -9.6898449 1.2375523 -1.7982233 -28.508864 -19.701603 0 1531900 -19.702109 -19.702109 -0.53227491 0.62499392 -0.04191588 -2.1799028 -19.702109 0 1532000 -19.702214 -19.702214 -0.034601216 -0.49173901 1.1985693 -0.81063397 -19.702214 0 1532100 -19.702215 -19.702215 0.059498698 -0.011796209 0.23539969 -0.045107383 -19.702215 0 1532200 -19.702216 -19.702216 -0.014597741 -0.065681721 0.12274539 -0.10085689 -19.702216 0 1532300 -19.702216 -19.702216 -0.016829765 -0.039541915 0.00036684187 -0.011314221 -19.702216 0 1532400 -19.702216 -19.702216 -0.0014679137 0.018417046 -0.039389306 0.016568518 -19.702216 0 1532500 -19.702216 -19.702216 -0.0053358205 -0.018567084 -0.0053834376 0.0079430604 -19.702216 0 1532600 -19.702216 -19.702216 0.010932263 -0.043882144 0.0089143947 0.067764537 -19.702216 0 1532700 -19.702216 -19.702216 0.00070638915 0.0013185556 -7.6939006e-05 0.00087755087 -19.702216 0 1532780 -19.702216 -19.702216 -0.00027167234 -0.00019542538 -0.00041701264 -0.00020257902 -19.702216 0 Loop time of 13.5154 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7016026278 -19.7022164783 -19.7022164783 Force two-norm initial, final = 0.122171 3.09905e-06 Force max component initial, final = 0.119657 1.74981e-06 Final line search alpha, max atom move = 1 1.74981e-06 Iterations, force evaluations = 897 1793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.13 | 13.13 | 13.13 | 0.0 | 97.15 Neigh | 0.099991 | 0.099991 | 0.099991 | 0.0 | 0.74 Comm | 0.07825 | 0.07825 | 0.07825 | 0.0 | 0.58 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.01 Other | | 0.2058 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134760 ave 134760 max 134760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134760 Ave neighs/atom = 1161.72 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 : 1532780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532780 -19.707156 -19.707156 -5.838928 0.18594647 -0.69645282 -17.006278 -19.707156 0 1532800 -19.707378 -19.707378 0.28785114 -0.85009585 1.37691 0.3367393 -19.707378 0 1532900 -19.707409 -19.707409 0.37354365 0.44905511 0.4153566 0.25621922 -19.707409 0 1533000 -19.70741 -19.70741 -0.27817687 -0.28421884 -0.46519604 -0.085115743 -19.70741 0 1533100 -19.707411 -19.707411 0.033295252 0.18334676 0.044790446 -0.12825145 -19.707411 0 1533200 -19.707412 -19.707412 0.04612097 -0.023018126 0.12055354 0.040827492 -19.707412 0 1533300 -19.707412 -19.707412 0.012503311 0.015597849 0.0049169814 0.016995103 -19.707412 0 1533400 -19.707412 -19.707412 0.0062755591 0.0011175051 0.0095506858 0.0081584863 -19.707412 0 1533500 -19.707412 -19.707412 0.00079168987 0.0018389885 0.000485024 5.1057072e-05 -19.707412 0 1533600 -19.707412 -19.707412 0.0007420286 0.0043884885 -0.0051835171 0.0030211144 -19.707412 0 1533700 -19.707412 -19.707412 0.0025786949 0.003374631 0.0025195289 0.0018419247 -19.707412 0 1533800 -19.707412 -19.707412 -7.7254122e-05 0.0001770862 5.6732411e-05 -0.00046558098 -19.707412 0 1533843 -19.707412 -19.707412 9.6988654e-05 8.7322145e-05 7.8848324e-05 0.00012479549 -19.707412 0 Loop time of 15.9757 on 1 procs for 1063 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 = -19.707156043 -19.7074120651 -19.7074120651 Force two-norm initial, final = 0.0729722 8.82723e-07 Force max component initial, final = 0.0713557 5.23645e-07 Final line search alpha, max atom move = 0.5 2.61823e-07 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.578 | 15.578 | 15.578 | 0.0 | 97.51 Neigh | 0.061724 | 0.061724 | 0.061724 | 0.0 | 0.39 Comm | 0.090115 | 0.090115 | 0.090115 | 0.0 | 0.56 Output | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.00 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.01 Other | | 0.244 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134804 ave 134804 max 134804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134804 Ave neighs/atom = 1162.1 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 : 1533843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533843 -19.707858 -19.707858 -0.55254837 -0.96751713 0.78365405 -1.473782 -19.707858 0 1533900 -19.70792 -19.70792 0.77883753 0.78835765 0.77299973 0.77515521 -19.70792 0 1534000 -19.707924 -19.707924 -0.28382224 0.058481753 -0.37245898 -0.53748948 -19.707924 0 1534100 -19.707924 -19.707924 -0.046423955 -0.10926031 -0.11705464 0.087043086 -19.707924 0 1534200 -19.707925 -19.707925 0.0022767547 0.04121161 -0.0099798761 -0.02440147 -19.707925 0 1534300 -19.707925 -19.707925 -0.0023316262 -0.011207223 -0.0010583884 0.0052707326 -19.707925 0 1534400 -19.707925 -19.707925 0.0042841947 0.0029933146 0.0012833509 0.0085759186 -19.707925 0 1534500 -19.707925 -19.707925 0.0013021229 0.0021661564 0.0043045345 -0.0025643223 -19.707925 0 1534600 -19.707925 -19.707925 0.00011924859 0.00010904388 0.0002100766 3.8625273e-05 -19.707925 0 1534700 -19.707925 -19.707925 5.2587047e-05 4.1199491e-05 4.4250849e-05 7.2310801e-05 -19.707925 0 1534800 -19.707925 -19.707925 6.5024282e-06 8.7440019e-06 -4.8675399e-06 1.5630823e-05 -19.707925 0 1534900 -19.707925 -19.707925 4.7234949e-10 -2.8815343e-08 1.2842652e-08 1.738974e-08 -19.707925 0 Loop time of 15.8391 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7078579386 -19.7079247694 -19.7079247694 Force two-norm initial, final = 0.0112993 7.03122e-09 Force max component initial, final = 0.00618262 1.68149e-09 Final line search alpha, max atom move = 0.5 8.40744e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.481 | 15.481 | 15.481 | 0.0 | 97.74 Neigh | 0.027062 | 0.027062 | 0.027062 | 0.0 | 0.17 Comm | 0.087533 | 0.087533 | 0.087533 | 0.0 | 0.55 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.00 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.01 Other | | 0.2424 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134839 ave 134839 max 134839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134839 Ave neighs/atom = 1162.41 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 : 1534900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534900 -19.703527 -19.703527 5.0869414 -2.1325994 2.3309393 15.062484 -19.703527 0 1535000 -19.703725 -19.703725 0.67932007 0.88103127 0.20617081 0.95075813 -19.703725 0 1535100 -19.703726 -19.703726 -0.0016381752 -0.054211689 0.034490819 0.014806344 -19.703726 0 1535200 -19.703726 -19.703726 0.018337307 -0.0057682346 0.097571301 -0.036791145 -19.703726 0 1535300 -19.703727 -19.703727 -0.067408166 -0.082753022 -0.17288507 0.053413594 -19.703727 0 1535400 -19.703727 -19.703727 0.036442253 0.052086212 0.061417902 -0.0041773552 -19.703727 0 1535500 -19.703727 -19.703727 0.020672543 -0.0016981269 0.018471503 0.045244251 -19.703727 0 1535600 -19.703727 -19.703727 -0.0017970899 -0.0098540244 -0.0029466058 0.0074093604 -19.703727 0 1535700 -19.703727 -19.703727 0.00071757918 0.00085450269 -0.00089645217 0.002194687 -19.703727 0 1535800 -19.703727 -19.703727 0.00028920279 0.0003630393 0.00026287607 0.000241693 -19.703727 0 1535900 -19.703727 -19.703727 1.778256e-05 -6.0101191e-06 5.8867558e-05 4.9024239e-07 -19.703727 0 1535957 -19.703727 -19.703727 -2.286212e-08 -1.6405133e-07 2.1292057e-07 -1.174556e-07 -19.703727 0 Loop time of 15.8805 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.703527146 -19.7037272235 -19.7037272235 Force two-norm initial, final = 0.0661035 5.30809e-08 Force max component initial, final = 0.063187 1.16864e-08 Final line search alpha, max atom move = 0.5 5.84321e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.506 | 15.506 | 15.506 | 0.0 | 97.64 Neigh | 0.042616 | 0.042616 | 0.042616 | 0.0 | 0.27 Comm | 0.088012 | 0.088012 | 0.088012 | 0.0 | 0.55 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.01 Other | | 0.2427 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134867 ave 134867 max 134867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134867 Ave neighs/atom = 1162.65 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 : 1535957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535957 -19.695346 -19.695346 9.8053764 -3.0920879 3.5615287 28.946688 -19.695346 0 1536000 -19.695862 -19.695862 -0.44293655 -0.69449118 -0.61019681 -0.024121663 -19.695862 0 1536100 -19.695891 -19.695891 -0.037295113 -0.032984258 -0.0016860894 -0.077214991 -19.695891 0 1536200 -19.695892 -19.695892 0.02755875 -0.0050009725 0.03716662 0.050510602 -19.695892 0 1536300 -19.695892 -19.695892 -0.00015755739 -0.00020992052 -8.1278141e-05 -0.0001814735 -19.695892 0 1536400 -19.695892 -19.695892 -1.5100524e-05 -1.3317726e-05 -7.3587885e-05 4.160404e-05 -19.695892 0 1536404 -19.695892 -19.695892 -0.00037150786 -0.00075805367 -0.00040549883 4.9028932e-05 -19.695892 0 Loop time of 6.75722 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6953460539 -19.6958920353 -19.6958920353 Force two-norm initial, final = 0.125318 3.61849e-06 Force max component initial, final = 0.121449 3.18182e-06 Final line search alpha, max atom move = 1 3.18182e-06 Iterations, force evaluations = 447 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5502 | 6.5502 | 6.5502 | 0.0 | 96.94 Neigh | 0.064031 | 0.064031 | 0.064031 | 0.0 | 0.95 Comm | 0.039581 | 0.039581 | 0.039581 | 0.0 | 0.59 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.01 Other | | 0.1027 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134848 ave 134848 max 134848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134848 Ave neighs/atom = 1162.48 Neighbor list builds = 33 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536404 -19.685144 -19.685144 12.633129 -3.837952 4.1740831 37.563256 -19.685144 0 1536500 -19.685983 -19.685983 0.71548263 1.0118654 1.0351036 0.099478878 -19.685983 0 1536600 -19.685997 -19.685997 0.082964618 0.48589788 -0.15497118 -0.082032843 -19.685997 0 1536700 -19.685997 -19.685997 0.04065985 0.089688997 0.038765769 -0.0064752142 -19.685997 0 1536800 -19.685997 -19.685997 0.0073801493 0.015367563 -0.026795311 0.033568196 -19.685997 0 1536900 -19.685997 -19.685997 2.8244704e-06 -0.00037799724 0.00012224444 0.00026422621 -19.685997 0 1537000 -19.685997 -19.685997 -3.4155974e-08 -6.2787951e-07 -1.0128511e-06 1.5382627e-06 -19.685997 0 1537100 -19.685997 -19.685997 1.8778035e-08 1.4134313e-07 -4.7142825e-07 3.8641922e-07 -19.685997 0 1537118 -19.685997 -19.685997 -1.0389778e-08 -1.1963278e-08 -6.0291136e-09 -1.3176944e-08 -19.685997 0 Loop time of 10.7724 on 1 procs for 714 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 = -19.685143553 -19.6859973849 -19.6859973849 Force two-norm initial, final = 0.162219 4.91995e-10 Force max component initial, final = 0.157645 1.14046e-10 Final line search alpha, max atom move = 0.5 5.70232e-11 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.457 | 10.457 | 10.457 | 0.0 | 97.07 Neigh | 0.088075 | 0.088075 | 0.088075 | 0.0 | 0.82 Comm | 0.062817 | 0.062817 | 0.062817 | 0.0 | 0.58 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.00074387 | 0.00074387 | 0.00074387 | 0.0 | 0.01 Other | | 0.1632 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134704 ave 134704 max 134704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134704 Ave neighs/atom = 1161.24 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537118 -19.674516 -19.674516 13.651428 -4.1685817 4.2959151 40.826951 -19.674516 0 1537200 -19.675481 -19.675481 0.23604418 0.38693163 0.20214897 0.11905195 -19.675481 0 1537300 -19.67549 -19.67549 -0.014358153 0.079363547 0.0052401103 -0.12767812 -19.67549 0 1537400 -19.675491 -19.675491 0.1435517 0.25354385 0.15959968 0.017511567 -19.675491 0 1537500 -19.675492 -19.675492 -0.015566298 0.0019804202 -0.046740028 -0.001939287 -19.675492 0 1537600 -19.675492 -19.675492 0.005741678 -0.0009837251 0.014672723 0.0035360358 -19.675492 0 1537700 -19.675492 -19.675492 -0.010450137 -0.0079438951 -0.011802767 -0.01160375 -19.675492 0 1537800 -19.675492 -19.675492 0.0056472833 0.0082021047 0.00064008552 0.0080996598 -19.675492 0 1537900 -19.675492 -19.675492 4.8793232e-05 0.00050609913 -6.280098e-05 -0.00029691846 -19.675492 0 1538000 -19.675492 -19.675492 -0.00016396264 -0.00010912318 -0.00056723103 0.00018446629 -19.675492 0 1538100 -19.675492 -19.675492 7.5458556e-07 2.5231331e-06 1.0617895e-06 -1.321166e-06 -19.675492 0 1538200 -19.675492 -19.675492 5.3618375e-08 -1.9593784e-07 1.3310641e-07 2.2368656e-07 -19.675492 0 1538213 -19.675492 -19.675492 -7.300567e-08 -8.3128265e-08 -1.2003945e-07 -1.5849293e-08 -19.675492 0 Loop time of 16.4534 on 1 procs for 1095 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 = -19.6745155959 -19.6754924116 -19.6754924116 Force two-norm initial, final = 0.176186 2.34592e-09 Force max component initial, final = 0.171405 5.41905e-10 Final line search alpha, max atom move = 0.5 2.70953e-10 Iterations, force evaluations = 1095 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.023 | 16.023 | 16.023 | 0.0 | 97.38 Neigh | 0.084627 | 0.084627 | 0.084627 | 0.0 | 0.51 Comm | 0.093498 | 0.093498 | 0.093498 | 0.0 | 0.57 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.01 Other | | 0.2509 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134672 ave 134672 max 134672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134672 Ave neighs/atom = 1160.97 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538213 -19.664488 -19.664488 13.231905 -4.2193545 4.021648 39.89342 -19.664488 0 1538300 -19.665395 -19.665395 0.5680666 1.0069515 0.42665371 0.27059461 -19.665395 0 1538400 -19.665407 -19.665407 0.025401298 0.0087254818 -0.023418126 0.090896538 -19.665407 0 1538500 -19.665407 -19.665407 0.027467755 0.069417147 -0.043472565 0.056458682 -19.665407 0 1538600 -19.665407 -19.665407 0.0031010073 0.0012878187 0.0024936925 0.0055215106 -19.665407 0 1538700 -19.665407 -19.665407 0.0037071261 0.0025390304 0.0068167912 0.0017655568 -19.665407 0 1538800 -19.665407 -19.665407 0.0001359459 2.0349771e-05 0.0012000085 -0.00081252057 -19.665407 0 1538900 -19.665407 -19.665407 -0.0004586497 -0.00049983731 -7.0642386e-05 -0.0008054694 -19.665407 0 1538925 -19.665407 -19.665407 5.1393046e-07 3.0387624e-07 -2.7227961e-06 3.9607113e-06 -19.665407 0 Loop time of 10.7374 on 1 procs for 712 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 = -19.6644878914 -19.6654074863 -19.6654074863 Force two-norm initial, final = 0.172153 3.98602e-07 Force max component initial, final = 0.167553 1.04078e-07 Final line search alpha, max atom move = 0.5 5.20392e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.43 | 10.43 | 10.43 | 0.0 | 97.13 Neigh | 0.080439 | 0.080439 | 0.080439 | 0.0 | 0.75 Comm | 0.062322 | 0.062322 | 0.062322 | 0.0 | 0.58 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.00 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.01 Other | | 0.164 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134641 ave 134641 max 134641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134641 Ave neighs/atom = 1160.7 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538925 -19.655601 -19.655601 11.931312 -3.9621857 3.5297378 36.226384 -19.655601 0 1539000 -19.656337 -19.656337 -0.19504276 -0.34235913 -0.22786645 -0.014902693 -19.656337 0 1539100 -19.656353 -19.656353 -0.13637207 -0.18896043 0.099882387 -0.32003817 -19.656353 0 1539200 -19.656355 -19.656355 -0.073766678 0.095426363 -0.065863695 -0.2508627 -19.656355 0 1539300 -19.656357 -19.656357 -0.0022044547 0.014748739 -0.078792353 0.057430249 -19.656357 0 1539400 -19.656358 -19.656358 -0.004050696 0.03611401 -0.019126401 -0.029139697 -19.656358 0 1539500 -19.656358 -19.656358 -0.0044018623 0.0054410451 -0.031778987 0.013132355 -19.656358 0 1539600 -19.656358 -19.656358 -0.015358686 0.042198505 -0.036779391 -0.051495172 -19.656358 0 1539700 -19.656358 -19.656358 0.028719746 0.022182813 0.031911449 0.032064978 -19.656358 0 1539800 -19.656358 -19.656358 0.0093350644 0.011148672 0.0073594756 0.0094970454 -19.656358 0 1539900 -19.656358 -19.656358 0.007571876 0.00938809 0.0077100202 0.0056175179 -19.656358 0 1540000 -19.656358 -19.656358 -1.0083104e-05 -4.6014172e-06 -6.9890803e-06 -1.8658814e-05 -19.656358 0 1540041 -19.656358 -19.656358 -0.00043241578 -0.0015017184 -0.00036706567 0.00057153673 -19.656358 0 Loop time of 16.7938 on 1 procs for 1116 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6556008278 -19.6563580952 -19.6563580952 Force two-norm initial, final = 0.156355 7.05385e-06 Force max component initial, final = 0.152213 6.31264e-06 Final line search alpha, max atom move = 1 6.31264e-06 Iterations, force evaluations = 1116 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.315 | 16.315 | 16.315 | 0.0 | 97.15 Neigh | 0.12237 | 0.12237 | 0.12237 | 0.0 | 0.73 Comm | 0.097178 | 0.097178 | 0.097178 | 0.0 | 0.58 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.0011725 | 0.0011725 | 0.0011725 | 0.0 | 0.01 Other | | 0.2572 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134595 ave 134595 max 134595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134595 Ave neighs/atom = 1160.3 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540041 -19.648107 -19.648107 10.144572 -3.5081281 2.9388682 31.002975 -19.648107 0 1540100 -19.648649 -19.648649 0.069670437 -1.6345312 1.3025852 0.54095735 -19.648649 0 1540200 -19.648661 -19.648661 0.075482997 0.1736846 0.2249932 -0.17222881 -19.648661 0 1540300 -19.648662 -19.648662 -0.16747343 -0.20857384 -0.07687985 -0.21696659 -19.648662 0 1540400 -19.648664 -19.648664 -0.00010142539 -0.013852607 -0.0013806026 0.014928933 -19.648664 0 1540500 -19.648666 -19.648666 0.0081183108 0.017044352 0.010117204 -0.0028066229 -19.648666 0 1540600 -19.648666 -19.648666 0.0012994949 -0.0034312512 0.00087728133 0.0064524547 -19.648666 0 1540700 -19.648666 -19.648666 6.6899424e-05 0.0001448097 0.00059008047 -0.00053419189 -19.648666 0 1540800 -19.648666 -19.648666 2.8385363e-05 4.4094965e-05 4.6730564e-05 -5.6694393e-06 -19.648666 0 1540900 -19.648666 -19.648666 -1.1184544e-07 1.5660546e-06 1.179532e-06 -3.0811229e-06 -19.648666 0 1540926 -19.648666 -19.648666 -2.7344476e-07 -9.3507455e-07 -8.4727808e-07 9.6201836e-07 -19.648666 0 Loop time of 13.2961 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6481068441 -19.6486659048 -19.6486659048 Force two-norm initial, final = 0.133854 1.26854e-08 Force max component initial, final = 0.130314 4.04356e-09 Final line search alpha, max atom move = 1 4.04356e-09 Iterations, force evaluations = 885 1769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.958 | 12.958 | 12.958 | 0.0 | 97.46 Neigh | 0.057709 | 0.057709 | 0.057709 | 0.0 | 0.43 Comm | 0.075506 | 0.075506 | 0.075506 | 0.0 | 0.57 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.01 Other | | 0.2033 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134565 ave 134565 max 134565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134565 Ave neighs/atom = 1160.04 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 : 1540926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540926 -19.642104 -19.642104 8.1370839 -2.9165746 2.3008789 25.026947 -19.642104 0 1541000 -19.642467 -19.642467 0.25611802 0.4100464 0.34419493 0.014112748 -19.642467 0 1541100 -19.642474 -19.642474 0.17027777 0.17066573 0.096139783 0.24402778 -19.642474 0 1541200 -19.642474 -19.642474 -0.011638779 -0.078216611 0.0067295141 0.036570759 -19.642474 0 1541300 -19.642474 -19.642474 -0.0092314031 0.0009336653 -0.018679393 -0.0099484813 -19.642474 0 1541400 -19.642474 -19.642474 -0.00080605835 -0.00013201363 -0.0053185565 0.0030323951 -19.642474 0 1541500 -19.642474 -19.642474 0.0074440649 0.013118454 -0.0010452562 0.010258997 -19.642474 0 1541600 -19.642474 -19.642474 0.0019292475 0.0012478344 0.0024336043 0.002106304 -19.642474 0 1541632 -19.642474 -19.642474 6.6541263e-08 2.1609862e-06 8.3053002e-07 -2.7918924e-06 -19.642474 0 Loop time of 10.5962 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6421036008 -19.6424737846 -19.6424737846 Force two-norm initial, final = 0.108088 5.17465e-07 Force max component initial, final = 0.10523 1.09338e-07 Final line search alpha, max atom move = 0.5 5.46689e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.32 | 10.32 | 10.32 | 0.0 | 97.39 Neigh | 0.053492 | 0.053492 | 0.053492 | 0.0 | 0.50 Comm | 0.060198 | 0.060198 | 0.060198 | 0.0 | 0.57 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.01 Other | | 0.1617 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134526 ave 134526 max 134526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134526 Ave neighs/atom = 1159.71 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1541632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541632 -19.637616 -19.637616 6.0849393 -2.2347837 1.7094031 18.780198 -19.637616 0 1541700 -19.637827 -19.637827 0.049276943 0.10438259 0.16623922 -0.12279098 -19.637827 0 1541800 -19.63783 -19.63783 0.0045783725 0.039186802 -0.0075802168 -0.017871468 -19.63783 0 1541900 -19.63783 -19.63783 0.044040204 0.044395801 0.083416479 0.0043083302 -19.63783 0 1542000 -19.63783 -19.63783 0.0036545929 0.0076159178 0.00086300012 0.0024848608 -19.63783 0 1542100 -19.63783 -19.63783 -0.0016302641 -0.0047964951 0.00037631542 -0.00047061258 -19.63783 0 1542200 -19.63783 -19.63783 0.0001360987 0.00090696444 -0.0003280227 -0.00017064565 -19.63783 0 1542300 -19.63783 -19.63783 7.9126481e-05 -0.0007617385 0.00056050198 0.00043861596 -19.63783 0 1542351 -19.63783 -19.63783 3.8670286e-06 1.6201073e-05 -1.3712846e-06 -3.2287024e-06 -19.63783 0 Loop time of 10.7983 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.637616355 -19.6378300122 -19.6378300122 Force two-norm initial, final = 0.0811479 7.10305e-07 Force max component initial, final = 0.0789859 1.38523e-07 Final line search alpha, max atom move = 0.5 6.92615e-08 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.517 | 10.517 | 10.517 | 0.0 | 97.39 Neigh | 0.053646 | 0.053646 | 0.053646 | 0.0 | 0.50 Comm | 0.061552 | 0.061552 | 0.061552 | 0.0 | 0.57 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.00078464 | 0.00078464 | 0.00078464 | 0.0 | 0.01 Other | | 0.1654 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134398 ave 134398 max 134398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134398 Ave neighs/atom = 1158.6 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 : 1542351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542351 -19.634638 -19.634638 4.0197964 -1.4957281 1.112561 12.442556 -19.634638 0 1542400 -19.63473 -19.63473 0.29596234 0.27862231 0.48829508 0.12096963 -19.63473 0 1542500 -19.634735 -19.634735 0.0088725615 0.101931 0.21022265 -0.28553596 -19.634735 0 1542600 -19.634736 -19.634736 0.093471438 -0.21122798 0.20037759 0.29126471 -19.634736 0 1542700 -19.634737 -19.634737 0.10146581 0.14939817 0.24849847 -0.093499219 -19.634737 0 1542800 -19.634738 -19.634738 -0.0020883763 0.0072842723 -0.0030583386 -0.010491063 -19.634738 0 1542900 -19.634738 -19.634738 -0.0048988485 -0.02167062 0.027185228 -0.020211153 -19.634738 0 1543000 -19.634738 -19.634738 0.0036106012 0.0018797078 0.008211213 0.00074088276 -19.634738 0 1543100 -19.634738 -19.634738 -0.00088794022 0.0010067071 0.0022476424 -0.0059181701 -19.634738 0 1543200 -19.634738 -19.634738 0.00081791995 0.002685239 9.9807576e-05 -0.00033128676 -19.634738 0 1543300 -19.634738 -19.634738 0.00049284339 0.00029065993 0.00081292105 0.00037494921 -19.634738 0 1543400 -19.634738 -19.634738 0.00067389196 0.00064431357 0.00069420696 0.00068315534 -19.634738 0 1543418 -19.634738 -19.634738 3.8134708e-07 6.2494115e-06 -1.5824704e-05 1.0719334e-05 -19.634738 0 Loop time of 15.9604 on 1 procs for 1067 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 = -19.634638414 -19.6347376738 -19.6347376738 Force two-norm initial, final = 0.0538047 3.10537e-07 Force max component initial, final = 0.0523418 6.79844e-08 Final line search alpha, max atom move = 0.5 3.39922e-08 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.603 | 15.603 | 15.603 | 0.0 | 97.76 Neigh | 0.022928 | 0.022928 | 0.022928 | 0.0 | 0.14 Comm | 0.088186 | 0.088186 | 0.088186 | 0.0 | 0.55 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0011342 | 0.0011342 | 0.0011342 | 0.0 | 0.01 Other | | 0.2443 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134361 ave 134361 max 134361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134361 Ave neighs/atom = 1158.28 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 : 1543418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543418 -19.633157 -19.633157 2.0268355 -0.72127549 0.56308528 6.2386967 -19.633157 0 1543500 -19.633187 -19.633187 0.005383472 -0.099631336 -0.11236695 0.2281487 -19.633187 0 1543600 -19.633187 -19.633187 0.053060379 0.098167065 0.062582626 -0.001568554 -19.633187 0 1543700 -19.633187 -19.633187 -0.049836146 -0.03129103 -0.041387589 -0.076829819 -19.633187 0 1543800 -19.633187 -19.633187 -0.00014764927 -0.00018962566 -0.00053999763 0.00028667549 -19.633187 0 1543900 -19.633187 -19.633187 -0.0026352667 -0.0028239734 -0.0027254938 -0.0023563328 -19.633187 0 1544000 -19.633187 -19.633187 -3.9792824e-05 -3.0122349e-05 -3.170694e-05 -5.7549183e-05 -19.633187 0 1544100 -19.633187 -19.633187 -3.1796186e-06 6.7443295e-06 4.7584962e-06 -2.1041682e-05 -19.633187 0 1544200 -19.633187 -19.633187 -5.580873e-06 1.0613021e-05 -1.7958387e-05 -9.3972525e-06 -19.633187 0 1544300 -19.633187 -19.633187 -5.1753998e-07 8.1448844e-07 -1.2875117e-06 -1.0795967e-06 -19.633187 0 1544400 -19.633187 -19.633187 -1.8426265e-07 -7.9686437e-07 -4.3128801e-08 2.8720523e-07 -19.633187 0 1544475 -19.633187 -19.633187 2.5608872e-10 -1.3237691e-09 3.4071778e-09 -1.3151426e-09 -19.633187 0 Loop time of 15.7662 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6331565712 -19.633186987 -19.633186987 Force two-norm initial, final = 0.0270549 3.05041e-10 Force max component initial, final = 0.0262479 5.96301e-11 Final line search alpha, max atom move = 0.5 2.9815e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.423 | 15.423 | 15.423 | 0.0 | 97.83 Neigh | 0.011503 | 0.011503 | 0.011503 | 0.0 | 0.07 Comm | 0.086521 | 0.086521 | 0.086521 | 0.0 | 0.55 Output | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.00 Modify | 0.0011067 | 0.0011067 | 0.0011067 | 0.0 | 0.01 Other | | 0.2433 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134301 ave 134301 max 134301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134301 Ave neighs/atom = 1157.77 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 : 1544475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544475 -19.633163 -19.633163 0.060035763 0.021763646 0.025764935 0.13257871 -19.633163 0 1544500 -19.633169 -19.633169 0.014882079 0.089092277 0.19051322 -0.23495926 -19.633169 0 1544600 -19.63317 -19.63317 -0.087030719 -0.078936929 -0.016291881 -0.16586335 -19.63317 0 1544700 -19.63317 -19.63317 0.0092609689 0.0044028118 0.0084638533 0.014916242 -19.63317 0 1544800 -19.63317 -19.63317 0.016587309 0.014035179 0.02887152 0.0068552294 -19.63317 0 1544900 -19.63317 -19.63317 -0.0034162622 -0.0028570934 -0.011613702 0.0042220088 -19.63317 0 1545000 -19.63317 -19.63317 -0.0028992746 -0.0041087128 -0.0086155211 0.0040264101 -19.63317 0 1545041 -19.63317 -19.63317 0.0023619755 0.0032126081 0.0041374621 -0.00026414367 -19.63317 0 Loop time of 8.55396 on 1 procs for 566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6331629506 -19.6331701034 -19.6331701034 Force two-norm initial, final = 0.00259861 2.26752e-05 Force max component initial, final = 0.00092247 1.74087e-05 Final line search alpha, max atom move = 1 1.74087e-05 Iterations, force evaluations = 566 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3715 | 8.3715 | 8.3715 | 0.0 | 97.87 Neigh | 0.0037949 | 0.0037949 | 0.0037949 | 0.0 | 0.04 Comm | 0.046974 | 0.046974 | 0.046974 | 0.0 | 0.55 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.01 Other | | 0.1308 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134433 ave 134433 max 134433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134433 Ave neighs/atom = 1158.91 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 : 1545041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545041 -19.634658 -19.634658 -1.8743596 0.72490773 -0.5082426 -5.8397438 -19.634658 0 1545100 -19.634686 -19.634686 -0.011682794 0.025035674 -0.023366263 -0.036717792 -19.634686 0 1545200 -19.634686 -19.634686 0.026727669 0.031914336 0.021489283 0.026779388 -19.634686 0 1545300 -19.634686 -19.634686 -0.019199937 -0.0079350778 -0.016730395 -0.032934339 -19.634686 0 1545400 -19.634686 -19.634686 0.0022971685 0.025194316 -0.0094484046 -0.0088544057 -19.634686 0 1545500 -19.634687 -19.634687 0.00061330412 0.0036579888 0.0071701771 -0.0089882536 -19.634687 0 1545600 -19.634687 -19.634687 -5.9752884e-05 0.00052177418 0.0005733472 -0.00127438 -19.634687 0 1545700 -19.634687 -19.634687 -3.4227378e-05 -4.8309414e-06 9.5453003e-06 -0.00010739649 -19.634687 0 1545752 -19.634687 -19.634687 3.3365515e-09 -9.4684811e-08 6.2718308e-07 -5.2248861e-07 -19.634687 0 Loop time of 10.6152 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6346579681 -19.6346865169 -19.6346865169 Force two-norm initial, final = 0.0253496 1.23825e-08 Force max component initial, final = 0.0245712 2.77765e-09 Final line search alpha, max atom move = 0.5 1.38883e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.373 | 10.373 | 10.373 | 0.0 | 97.72 Neigh | 0.01911 | 0.01911 | 0.01911 | 0.0 | 0.18 Comm | 0.059274 | 0.059274 | 0.059274 | 0.0 | 0.56 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.00 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.01 Other | | 0.1627 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134412 ave 134412 max 134412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134412 Ave neighs/atom = 1158.72 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 : 1545752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545752 -19.637652 -19.637652 -3.7362786 1.423265 -1.0171121 -11.614989 -19.637652 0 1545800 -19.63774 -19.63774 0.11074549 0.37733608 -0.12672303 0.081623432 -19.63774 0 1545900 -19.637745 -19.637745 -0.18113662 -0.12838017 -0.16010531 -0.25492439 -19.637745 0 1546000 -19.637745 -19.637745 -0.021474106 -0.040650578 -0.019709863 -0.0040618791 -19.637745 0 1546100 -19.637745 -19.637745 0.0038692865 0.0068928472 0.00055860625 0.0041564059 -19.637745 0 1546200 -19.637745 -19.637745 -0.0051072717 -0.0066980481 -0.0016087909 -0.0070149761 -19.637745 0 1546300 -19.637745 -19.637745 2.2503138e-05 0.00013880249 0.00012721016 -0.00019850324 -19.637745 0 1546400 -19.637745 -19.637745 5.4129583e-05 9.6703435e-05 2.3834538e-05 4.1850776e-05 -19.637745 0 1546500 -19.637745 -19.637745 9.9381608e-07 2.0747766e-06 -7.3264184e-07 1.6393135e-06 -19.637745 0 1546600 -19.637745 -19.637745 2.0986239e-08 2.7235882e-08 1.0754296e-08 2.496854e-08 -19.637745 0 1546653 -19.637745 -19.637745 -1.89453e-09 -1.2274056e-09 -2.3800836e-09 -2.076101e-09 -19.637745 0 Loop time of 13.4599 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6376519423 -19.6377450325 -19.6377450325 Force two-norm initial, final = 0.0502275 1.584e-11 Force max component initial, final = 0.0488676 1.00124e-11 Final line search alpha, max atom move = 1 1.00124e-11 Iterations, force evaluations = 901 1801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.142 | 13.142 | 13.142 | 0.0 | 97.64 Neigh | 0.033772 | 0.033772 | 0.033772 | 0.0 | 0.25 Comm | 0.075652 | 0.075652 | 0.075652 | 0.0 | 0.56 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.01 Other | | 0.2069 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134432 ave 134432 max 134432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134432 Ave neighs/atom = 1158.9 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 : 1546653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546653 -19.642156 -19.642156 -5.5487027 2.0349042 -1.5209841 -17.160028 -19.642156 0 1546700 -19.642348 -19.642348 -0.4123744 1.4299234 -0.50233628 -2.1647103 -19.642348 0 1546800 -19.642355 -19.642355 0.0032242671 0.0095080311 -0.0067691029 0.006933873 -19.642355 0 1546900 -19.642355 -19.642355 0.046106128 0.063132546 0.060454249 0.01473159 -19.642355 0 1547000 -19.642355 -19.642355 0.00034859945 0.027376148 0.017529846 -0.043860196 -19.642355 0 1547100 -19.642355 -19.642355 0.0020809533 -0.0014123196 0.0027946462 0.0048605333 -19.642355 0 1547200 -19.642355 -19.642355 0.0011265098 0.0029551247 -0.00023043632 0.00065484103 -19.642355 0 1547300 -19.642355 -19.642355 0.00080053244 -0.00010760045 0.0018177142 0.00069148357 -19.642355 0 1547400 -19.642355 -19.642355 0.00033559767 0.0005468692 0.00037564609 8.4277739e-05 -19.642355 0 1547500 -19.642355 -19.642355 0.00012466788 0.00012192825 0.00012968161 0.00012239378 -19.642355 0 1547541 -19.642355 -19.642355 0.00017264654 0.000178173 0.00014486451 0.00019490209 -19.642355 0 Loop time of 13.2598 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.642156141 -19.6423547653 -19.6423547653 Force two-norm initial, final = 0.0741286 1.32355e-06 Force max component initial, final = 0.0721872 8.199e-07 Final line search alpha, max atom move = 1 8.199e-07 Iterations, force evaluations = 888 1773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.934 | 12.934 | 12.934 | 0.0 | 97.54 Neigh | 0.046102 | 0.046102 | 0.046102 | 0.0 | 0.35 Comm | 0.0748 | 0.0748 | 0.0748 | 0.0 | 0.56 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.01 Other | | 0.2035 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134397 ave 134397 max 134397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134397 Ave neighs/atom = 1158.59 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 : 1547541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547541 -19.648173 -19.648173 -7.2819365 2.5967566 -2.0298995 -22.412666 -19.648173 0 1547600 -19.648506 -19.648506 -0.027969905 -0.30800496 0.179084 0.045011245 -19.648506 0 1547700 -19.648511 -19.648511 0.027044617 -0.18290251 0.28061481 -0.016578456 -19.648511 0 1547800 -19.648512 -19.648512 -0.044765252 -0.057448257 0.082321535 -0.15916903 -19.648512 0 1547900 -19.648513 -19.648513 0.14864816 0.16861232 0.14614451 0.13118764 -19.648513 0 1548000 -19.648513 -19.648513 -0.00094970676 -0.0036497068 0.00049193445 0.00030865203 -19.648513 0 1548100 -19.648513 -19.648513 0.0023816768 0.0085619271 -0.0032274129 0.0018105162 -19.648513 0 1548200 -19.648513 -19.648513 -0.00010550041 -0.00019465722 0.0016674941 -0.0017893382 -19.648513 0 1548247 -19.648513 -19.648513 1.2651855e-07 -1.6492363e-06 2.4986393e-06 -4.6984733e-07 -19.648513 0 Loop time of 10.5909 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6481729456 -19.6485130785 -19.6485130785 Force two-norm initial, final = 0.0967772 3.11905e-07 Force max component initial, final = 0.0942641 8.95602e-08 Final line search alpha, max atom move = 0.5 4.47801e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.321 | 10.321 | 10.321 | 0.0 | 97.45 Neigh | 0.04584 | 0.04584 | 0.04584 | 0.0 | 0.43 Comm | 0.060284 | 0.060284 | 0.060284 | 0.0 | 0.57 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.01 Other | | 0.163 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134504 ave 134504 max 134504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134504 Ave neighs/atom = 1159.52 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 : 1548247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548247 -19.655664 -19.655664 -8.9034811 3.0048451 -2.5284745 -27.186814 -19.655664 0 1548300 -19.656148 -19.656148 0.65684861 0.69104738 -0.007086511 1.286585 -19.656148 0 1548400 -19.656161 -19.656161 -0.023988689 -0.18218574 0.38112522 -0.27090555 -19.656161 0 1548500 -19.656166 -19.656166 -0.16932758 -0.59040337 0.025465 0.056955618 -19.656166 0 1548600 -19.65617 -19.65617 -0.052297347 -1.1172445 -0.16957332 1.1299258 -19.65617 0 1548700 -19.656172 -19.656172 0.022639146 0.023184922 0.00066319899 0.044069317 -19.656172 0 1548800 -19.656172 -19.656172 0.028885671 0.015152032 0.035306966 0.036198016 -19.656172 0 1548900 -19.656172 -19.656172 0.017338119 0.016930958 0.018710868 0.016372531 -19.656172 0 1549000 -19.656172 -19.656172 -0.0012862323 -0.0010034994 -0.0039563654 0.0011011679 -19.656172 0 1549063 -19.656172 -19.656172 0.00078634395 0.0028695788 0.0007297578 -0.0012403047 -19.656172 0 Loop time of 12.2221 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6556643005 -19.6561721297 -19.6561721297 Force two-norm initial, final = 0.11733 1.36679e-05 Force max component initial, final = 0.114313 1.20611e-05 Final line search alpha, max atom move = 1 1.20611e-05 Iterations, force evaluations = 816 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.912 | 11.912 | 11.912 | 0.0 | 97.46 Neigh | 0.052447 | 0.052447 | 0.052447 | 0.0 | 0.43 Comm | 0.070103 | 0.070103 | 0.070103 | 0.0 | 0.57 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.01 Other | | 0.1869 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134511 ave 134511 max 134511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134511 Ave neighs/atom = 1159.58 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 : 1549063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549063 -19.664513 -19.664513 -10.282322 3.3563111 -2.9677788 -31.235497 -19.664513 0 1549100 -19.665144 -19.665144 -1.807749 -1.4650209 -2.4021476 -1.5560786 -19.665144 0 1549200 -19.665191 -19.665191 -0.090263373 -0.22503019 0.62317308 -0.66893301 -19.665191 0 1549300 -19.665193 -19.665193 0.0012563285 -0.011737713 0.076151298 -0.0606446 -19.665193 0 1549400 -19.665193 -19.665193 0.04781792 0.12653492 0.08527412 -0.06835528 -19.665193 0 1549500 -19.665193 -19.665193 -0.017224599 -0.019184792 -0.018880757 -0.013608247 -19.665193 0 1549600 -19.665193 -19.665193 -0.021530217 -0.02583238 -0.015352599 -0.023405674 -19.665193 0 1549700 -19.665193 -19.665193 -0.00137642 -0.0046611588 -0.0066954237 0.0072273226 -19.665193 0 1549800 -19.665193 -19.665193 -0.00056936196 -0.00040057104 0.00055624097 -0.0018637558 -19.665193 0 1549900 -19.665193 -19.665193 0.0008353602 0.00075803713 0.00091332915 0.00083471432 -19.665193 0 1550000 -19.665193 -19.665193 -0.00010126631 -6.8166638e-05 -0.00032128307 8.5650792e-05 -19.665193 0 1550100 -19.665193 -19.665193 -4.6359221e-06 -0.00015474356 0.00025356106 -0.00011272527 -19.665193 0 1550200 -19.665193 -19.665193 -2.7569836e-05 -2.5178686e-05 -3.2854376e-05 -2.4676444e-05 -19.665193 0 1550300 -19.665193 -19.665193 -7.7173111e-07 -3.4010342e-06 3.583218e-06 -2.4973772e-06 -19.665193 0 1550353 -19.665193 -19.665193 -6.0360261e-08 1.6343832e-09 -1.3306277e-07 -4.9652399e-08 -19.665193 0 Loop time of 19.3371 on 1 procs for 1290 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6645125071 -19.6651929409 -19.6651929409 Force two-norm initial, final = 0.134763 6.29382e-10 Force max component initial, final = 0.131293 5.59125e-10 Final line search alpha, max atom move = 1 5.59125e-10 Iterations, force evaluations = 1290 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.838 | 18.838 | 18.838 | 0.0 | 97.42 Neigh | 0.091491 | 0.091491 | 0.091491 | 0.0 | 0.47 Comm | 0.10971 | 0.10971 | 0.10971 | 0.0 | 0.57 Output | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.00 Modify | 0.0013504 | 0.0013504 | 0.0013504 | 0.0 | 0.01 Other | | 0.2962 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134569 ave 134569 max 134569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134569 Ave neighs/atom = 1160.08 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 : 1550353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550353 -19.674439 -19.674439 -11.296061 3.4809994 -3.34402 -34.025163 -19.674439 0 1550400 -19.675217 -19.675217 0.11882411 0.33515882 0.16094701 -0.1396335 -19.675217 0 1550500 -19.67526 -19.67526 -0.0039582284 0.08531968 0.0021952715 -0.099389636 -19.67526 0 1550600 -19.67526 -19.67526 0.0073738594 0.0057747389 0.0082701924 0.0080766467 -19.67526 0 1550700 -19.67526 -19.67526 -0.012004519 -0.010754288 -0.011853478 -0.013405791 -19.67526 0 1550800 -19.67526 -19.67526 -0.00019270171 -0.0004440831 -0.00047647716 0.00034245513 -19.67526 0 1550900 -19.67526 -19.67526 -0.00018645286 -0.00042073292 -0.0003315043 0.00019287865 -19.67526 0 1551000 -19.67526 -19.67526 -2.9653288e-05 -3.7004772e-05 -4.1997346e-05 -9.9577468e-06 -19.67526 0 1551059 -19.67526 -19.67526 -2.713045e-09 -2.9936913e-07 4.2359541e-07 -1.3236541e-07 -19.67526 0 Loop time of 10.6387 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6744387425 -19.6752601062 -19.6752601062 Force two-norm initial, final = 0.146751 2.48722e-08 Force max component initial, final = 0.142966 5.73568e-09 Final line search alpha, max atom move = 0.5 2.86784e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.315 | 10.315 | 10.315 | 0.0 | 96.96 Neigh | 0.097674 | 0.097674 | 0.097674 | 0.0 | 0.92 Comm | 0.062387 | 0.062387 | 0.062387 | 0.0 | 0.59 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.01 Other | | 0.1623 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134562 ave 134562 max 134562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134562 Ave neighs/atom = 1160.02 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 : 1551059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551059 -19.684893 -19.684893 -11.636419 3.4848401 -3.5719902 -34.822106 -19.684893 0 1551100 -19.685704 -19.685704 -3.7420096 -5.6402968 -3.5856136 -2.0001185 -19.685704 0 1551200 -19.685766 -19.685766 0.0033119073 -0.30294799 0.33022974 -0.017346021 -19.685766 0 1551300 -19.685766 -19.685766 -0.0012711215 0.012002959 -0.003568568 -0.012247755 -19.685766 0 1551400 -19.685766 -19.685766 -0.00097830057 -0.0067538791 0.0024852379 0.0013337395 -19.685766 0 1551500 -19.685766 -19.685766 0.016441035 -0.030736237 0.032141505 0.047917836 -19.685766 0 1551600 -19.685766 -19.685766 -0.0083938035 -0.021537783 0.006394247 -0.010037874 -19.685766 0 1551700 -19.685766 -19.685766 0.0070196645 -0.0011282846 0.0093670345 0.012820243 -19.685766 0 1551800 -19.685766 -19.685766 0.0014489222 -0.0013943015 0.0050264997 0.00071456825 -19.685766 0 1551900 -19.685766 -19.685766 1.9266881e-06 -0.00011871748 -2.0282662e-05 0.0001447802 -19.685766 0 1552000 -19.685766 -19.685766 -0.00026382828 -0.00010076072 -0.00027664389 -0.00041408024 -19.685766 0 1552100 -19.685766 -19.685766 0.00010311262 0.00031926957 0.00019075159 -0.00020068331 -19.685766 0 1552114 -19.685766 -19.685766 -4.8041475e-06 -1.3556178e-05 -1.3772148e-05 1.2915884e-05 -19.685766 0 Loop time of 15.8691 on 1 procs for 1055 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 = -19.6848930624 -19.6857661743 -19.6857661743 Force two-norm initial, final = 0.150203 2.79389e-07 Force max component initial, final = 0.146255 5.78246e-08 Final line search alpha, max atom move = 0.5 2.89123e-08 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.459 | 15.459 | 15.459 | 0.0 | 97.41 Neigh | 0.075954 | 0.075954 | 0.075954 | 0.0 | 0.48 Comm | 0.090058 | 0.090058 | 0.090058 | 0.0 | 0.57 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.01 Other | | 0.2429 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134663 ave 134663 max 134663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134663 Ave neighs/atom = 1160.89 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 : 1552114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552114 -19.694919 -19.694919 -10.908271 3.2569723 -3.5427658 -32.43902 -19.694919 0 1552200 -19.69567 -19.69567 -1.1795979 0.25315223 -1.3332901 -2.4586556 -19.69567 0 1552300 -19.695691 -19.695691 -0.092785225 -0.13241188 -0.1249896 -0.020954202 -19.695691 0 1552400 -19.695691 -19.695691 -0.016168327 -0.0032826518 -0.026190018 -0.019032312 -19.695691 0 1552500 -19.695691 -19.695691 0.0052658275 0.072388707 -0.033646573 -0.022944651 -19.695691 0 1552600 -19.695691 -19.695691 -0.015489827 -0.0024313301 -0.034214492 -0.00982366 -19.695691 0 1552700 -19.695691 -19.695691 0.0062944024 -0.00057273036 0.014258838 0.0051970994 -19.695691 0 1552800 -19.695691 -19.695691 -0.0062709045 -0.010019544 -0.0041876835 -0.0046054858 -19.695691 0 1552900 -19.695691 -19.695691 0.0024968199 0.0016528717 0.0029610266 0.0028765614 -19.695691 0 1553000 -19.695691 -19.695691 -0.00011459444 -0.00011288035 7.1354344e-06 -0.00023803841 -19.695691 0 1553100 -19.695691 -19.695691 -1.4889999e-08 -1.4383098e-07 -5.3308113e-08 1.5246909e-07 -19.695691 0 1553144 -19.695691 -19.695691 2.0559122e-07 2.7221469e-07 2.0795992e-06 -1.7350402e-06 -19.695691 0 Loop time of 15.5379 on 1 procs for 1030 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6949191271 -19.6956912413 -19.6956912413 Force two-norm initial, final = 0.140034 1.14861e-08 Force max component initial, final = 0.136191 8.72837e-09 Final line search alpha, max atom move = 1 8.72837e-09 Iterations, force evaluations = 1030 2059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.087 | 15.087 | 15.087 | 0.0 | 97.10 Neigh | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.78 Comm | 0.090746 | 0.090746 | 0.090746 | 0.0 | 0.58 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0010839 | 0.0010839 | 0.0010839 | 0.0 | 0.01 Other | | 0.2371 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134813 ave 134813 max 134813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134813 Ave neighs/atom = 1162.18 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 : 1553144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553144 -19.703086 -19.703086 -8.743723 2.707711 -3.1018514 -25.837029 -19.703086 0 1553200 -19.703576 -19.703576 1.0532503 2.3803761 0.58775006 0.19162467 -19.703576 0 1553300 -19.703591 -19.703591 0.14173749 0.0622538 0.11927222 0.24368646 -19.703591 0 1553400 -19.703592 -19.703592 -0.03740711 0.084119042 -0.083564473 -0.1127759 -19.703592 0 1553500 -19.703592 -19.703592 0.03515916 0.083449689 0.25909367 -0.23706588 -19.703592 0 1553600 -19.703593 -19.703593 -0.007004306 -0.0027202601 -0.0010718604 -0.017220797 -19.703593 0 1553700 -19.703593 -19.703593 -0.0077419024 -0.0021226964 -0.021355894 0.00025288301 -19.703593 0 1553800 -19.703593 -19.703593 -0.0014511674 -0.0033420828 -0.0012391635 0.00022774412 -19.703593 0 1553859 -19.703593 -19.703593 0.00094780666 0.0012641154 0.0010861851 0.00049311945 -19.703593 0 Loop time of 10.7716 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7030862475 -19.7035925858 -19.7035925858 Force two-norm initial, final = 0.111768 1.02241e-05 Force max component initial, final = 0.108433 5.30304e-06 Final line search alpha, max atom move = 1 5.30304e-06 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.464 | 10.464 | 10.464 | 0.0 | 97.14 Neigh | 0.080691 | 0.080691 | 0.080691 | 0.0 | 0.75 Comm | 0.062217 | 0.062217 | 0.062217 | 0.0 | 0.58 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.01 Other | | 0.1636 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134873 ave 134873 max 134873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134873 Ave neighs/atom = 1162.7 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 : 1553859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553859 -19.707695 -19.707695 -4.7957627 1.9369588 -2.1565397 -14.167707 -19.707695 0 1553900 -19.707875 -19.707875 -0.73768218 -0.42638057 0.94188345 -2.7285494 -19.707875 0 1554000 -19.707881 -19.707881 0.54370074 0.37834193 1.002007 0.2507533 -19.707881 0 1554100 -19.707884 -19.707884 -0.031185014 -0.20361572 0.029003437 0.081057243 -19.707884 0 1554200 -19.707885 -19.707885 -0.045690066 -0.10197706 -0.2551176 0.22002445 -19.707885 0 1554300 -19.707888 -19.707888 -0.0083176584 0.077232021 -0.088541505 -0.01364349 -19.707888 0 1554400 -19.707888 -19.707888 0.0022431118 0.0067217546 0.0089683434 -0.0089607626 -19.707888 0 1554500 -19.707888 -19.707888 -0.0044666518 -0.012831355 0.0029317371 -0.0035003376 -19.707888 0 1554600 -19.707888 -19.707888 -0.00046581133 0.00066110541 0.00021497594 -0.0022735153 -19.707888 0 1554700 -19.707888 -19.707888 2.7833453e-05 3.9433313e-05 5.7056375e-05 -1.298933e-05 -19.707888 0 1554800 -19.707888 -19.707888 -1.0524112e-05 -1.2891018e-05 -2.1761931e-05 3.0806146e-06 -19.707888 0 1554839 -19.707888 -19.707888 -1.0742627e-05 -1.1618781e-05 -2.3558899e-06 -1.8253209e-05 -19.707888 0 Loop time of 14.7045 on 1 procs for 980 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7076949249 -19.7078878716 -19.7078878716 Force two-norm initial, final = 0.0620575 1.02351e-07 Force max component initial, final = 0.0594425 7.65868e-08 Final line search alpha, max atom move = 1 7.65868e-08 Iterations, force evaluations = 980 1959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.354 | 14.354 | 14.354 | 0.0 | 97.62 Neigh | 0.041807 | 0.041807 | 0.041807 | 0.0 | 0.28 Comm | 0.081858 | 0.081858 | 0.081858 | 0.0 | 0.56 Output | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.00 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.01 Other | | 0.2253 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134852 ave 134852 max 134852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134852 Ave neighs/atom = 1162.52 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 : 1554839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554839 -19.70742 -19.70742 0.54735962 0.90294678 -0.76316847 1.5023006 -19.70742 0 1554900 -19.707482 -19.707482 0.040143837 0.20372054 0.054052901 -0.13734193 -19.707482 0 1555000 -19.707486 -19.707486 0.080173206 0.09617522 0.056877299 0.0874671 -19.707486 0 1555100 -19.707487 -19.707487 0.049311126 0.072797977 0.066783425 0.0083519777 -19.707487 0 1555200 -19.707487 -19.707487 -0.0010907845 0.0027524863 -0.0049274642 -0.0010973756 -19.707487 0 1555300 -19.707487 -19.707487 0.013206282 0.0068433388 0.0083017996 0.024473707 -19.707487 0 1555400 -19.707487 -19.707487 -0.0076189178 0.0012796357 -0.0098828889 -0.0142535 -19.707487 0 1555500 -19.707487 -19.707487 0.00081315421 -0.0011026615 0.00084118209 0.002700942 -19.707487 0 1555545 -19.707487 -19.707487 -7.0139039e-07 -3.7588903e-07 -7.9092347e-07 -9.3735868e-07 -19.707487 0 Loop time of 10.5806 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7074197757 -19.707486681 -19.707486681 Force two-norm initial, final = 0.0113238 1.59764e-07 Force max component initial, final = 0.00630215 3.64845e-08 Final line search alpha, max atom move = 0.5 1.82423e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.34 | 10.34 | 10.34 | 0.0 | 97.73 Neigh | 0.018884 | 0.018884 | 0.018884 | 0.0 | 0.18 Comm | 0.058598 | 0.058598 | 0.058598 | 0.0 | 0.55 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.00 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.01 Other | | 0.1619 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134779 ave 134779 max 134779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134779 Ave neighs/atom = 1161.89 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 : 1555545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555545 -19.70212 -19.70212 6.295064 -0.21539644 0.77704811 18.32354 -19.70212 0 1555600 -19.702361 -19.702361 0.65545412 -0.83525222 1.9346072 0.8670074 -19.702361 0 1555700 -19.702387 -19.702387 -0.064229682 0.17924444 -0.19179228 -0.18014121 -19.702387 0 1555800 -19.702387 -19.702387 -0.092709574 -0.1761833 -0.0045997412 -0.097345681 -19.702387 0 1555900 -19.702387 -19.702387 0.014689568 0.015176594 0.015188422 0.01370369 -19.702387 0 1556000 -19.702388 -19.702388 0.0041164483 0.012139043 -0.0099799799 0.010190282 -19.702388 0 1556100 -19.702388 -19.702388 0.0092574542 0.033552936 0.0077957165 -0.01357629 -19.702388 0 1556200 -19.702388 -19.702388 -3.6423952e-05 -0.0038486344 0.012059778 -0.0083204151 -19.702388 0 1556300 -19.702388 -19.702388 -0.0028771827 -0.0034410635 -0.0024341302 -0.0027563545 -19.702388 0 1556400 -19.702388 -19.702388 -0.00026887131 9.4394666e-05 0.0032460567 -0.0041470652 -19.702388 0 1556500 -19.702388 -19.702388 0.0010441919 0.00071701642 0.001679962 0.00073559734 -19.702388 0 1556600 -19.702388 -19.702388 6.3572881e-06 -0.00020884818 0.00011378759 0.00011413245 -19.702388 0 1556605 -19.702388 -19.702388 6.7278585e-07 -3.8886215e-06 -5.9360571e-08 5.9663396e-06 -19.702388 0 Loop time of 15.9137 on 1 procs for 1060 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 = -19.7021200264 -19.7023877282 -19.7023877282 Force two-norm initial, final = 0.0786905 3.1798e-07 Force max component initial, final = 0.0768683 5.99392e-08 Final line search alpha, max atom move = 0.5 2.99696e-08 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.535 | 15.535 | 15.535 | 0.0 | 97.62 Neigh | 0.045616 | 0.045616 | 0.045616 | 0.0 | 0.29 Comm | 0.089089 | 0.089089 | 0.089089 | 0.0 | 0.56 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.00 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.01 Other | | 0.2427 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134842 ave 134842 max 134842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134842 Ave neighs/atom = 1162.43 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 : 1556605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556605 -19.693019 -19.693019 11.015912 -1.4159167 2.1040118 32.359642 -19.693019 0 1556700 -19.693679 -19.693679 -0.10489232 -0.036753783 -0.19812858 -0.079794586 -19.693679 0 1556800 -19.693683 -19.693683 -0.10827095 -0.27217767 -0.1044647 0.051829521 -19.693683 0 1556900 -19.693684 -19.693684 -0.042416153 0.038243442 -0.19283643 0.027344526 -19.693684 0 1557000 -19.693687 -19.693687 -0.060843859 -0.01206243 -0.040152171 -0.13031698 -19.693687 0 1557100 -19.693687 -19.693687 -0.028409689 -0.048096437 0.0074598818 -0.044592513 -19.693687 0 1557200 -19.693687 -19.693687 -0.015812654 -0.032688504 -0.013436791 -0.0013126669 -19.693687 0 1557300 -19.693687 -19.693687 -0.0050395095 0.00052868813 -0.0095990697 -0.0060481469 -19.693687 0 1557400 -19.693687 -19.693687 -0.0031080862 -0.0043058278 -0.0052447644 0.00022633372 -19.693687 0 1557500 -19.693687 -19.693687 -0.00030532128 -5.7476897e-05 0.00019551576 -0.0010540027 -19.693687 0 1557600 -19.693687 -19.693687 0.0011910523 -6.2339135e-05 0.0033309909 0.00030450504 -19.693687 0 1557673 -19.693687 -19.693687 -2.4088402e-06 -3.639175e-06 8.1200307e-08 -3.6685457e-06 -19.693687 0 Loop time of 16.0519 on 1 procs for 1068 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 = -19.6930192789 -19.6936874132 -19.6936874132 Force two-norm initial, final = 0.138721 1.83608e-07 Force max component initial, final = 0.135775 4.41268e-08 Final line search alpha, max atom move = 0.5 2.20634e-08 Iterations, force evaluations = 1068 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.638 | 15.638 | 15.638 | 0.0 | 97.42 Neigh | 0.075533 | 0.075533 | 0.075533 | 0.0 | 0.47 Comm | 0.0916 | 0.0916 | 0.0916 | 0.0 | 0.57 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.00122 | 0.00122 | 0.00122 | 0.0 | 0.01 Other | | 0.2456 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134832 ave 134832 max 134832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134832 Ave neighs/atom = 1162.34 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557673 -19.681971 -19.681971 13.84403 -2.4755748 2.9029631 41.104701 -19.681971 0 1557700 -19.682871 -19.682871 -3.3761358 -0.33599403 -6.8233996 -2.9690139 -19.682871 0 1557800 -19.682976 -19.682976 0.041249775 0.034495972 0.095535602 -0.0062822478 -19.682976 0 1557900 -19.682978 -19.682978 0.029130954 0.029527745 0.0087565732 0.049108545 -19.682978 0 1558000 -19.682978 -19.682978 0.05446225 0.052693849 0.080465269 0.030227634 -19.682978 0 1558100 -19.682978 -19.682978 0.024758584 0.030727283 0.0086752818 0.034873189 -19.682978 0 1558200 -19.682978 -19.682978 0.0098487488 0.025020162 0.0093485086 -0.0048224239 -19.682978 0 1558300 -19.682978 -19.682978 -0.0065127801 -0.013162815 -0.011726177 0.0053506513 -19.682978 0 1558400 -19.682978 -19.682978 0.0024276722 0.0034272033 0.00070439285 0.0031514206 -19.682978 0 1558459 -19.682978 -19.682978 -0.00025546304 -0.00063677409 -0.00053141102 0.00040179598 -19.682978 0 Loop time of 11.8076 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6819712555 -19.6829783027 -19.6829783027 Force two-norm initial, final = 0.176313 4.17635e-06 Force max component initial, final = 0.172522 2.67406e-06 Final line search alpha, max atom move = 1 2.67406e-06 Iterations, force evaluations = 786 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.498 | 11.498 | 11.498 | 0.0 | 97.38 Neigh | 0.060678 | 0.060678 | 0.060678 | 0.0 | 0.51 Comm | 0.067187 | 0.067187 | 0.067187 | 0.0 | 0.57 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.01 Other | | 0.1807 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134693 ave 134693 max 134693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134693 Ave neighs/atom = 1161.15 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558459 -19.670575 -19.670575 14.77495 -3.2301216 3.2155191 44.339452 -19.670575 0 1558500 -19.671625 -19.671625 -3.1527968 -8.4269294 -2.3206955 1.2892347 -19.671625 0 1558600 -19.671711 -19.671711 0.030680701 -0.10280825 0.13522521 0.059625151 -19.671711 0 1558700 -19.671712 -19.671712 -0.014928761 -0.015948148 -0.021471792 -0.0073663427 -19.671712 0 1558800 -19.671712 -19.671712 0.00015729589 -0.0021770259 -0.0010621288 0.0037110424 -19.671712 0 1558900 -19.671712 -19.671712 0.037098511 -0.02377747 0.054994499 0.080078504 -19.671712 0 1559000 -19.671712 -19.671712 -0.00041251524 -0.0010331304 -0.0011248823 0.00092046691 -19.671712 0 1559100 -19.671712 -19.671712 8.5944447e-06 2.8433802e-05 -9.4579286e-05 9.1928818e-05 -19.671712 0 1559165 -19.671712 -19.671712 -4.3542144e-10 -1.865205e-11 1.6916495e-09 -2.9792618e-09 -19.671712 0 Loop time of 10.6193 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6705752331 -19.6717124855 -19.6717124855 Force two-norm initial, final = 0.190355 1.72816e-09 Force max component initial, final = 0.186173 4.09395e-10 Final line search alpha, max atom move = 0.5 2.04698e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.325 | 10.325 | 10.325 | 0.0 | 97.23 Neigh | 0.070184 | 0.070184 | 0.070184 | 0.0 | 0.66 Comm | 0.061625 | 0.061625 | 0.061625 | 0.0 | 0.58 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.01 Other | | 0.1616 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134655 ave 134655 max 134655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134655 Ave neighs/atom = 1160.82 Neighbor list builds = 37 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1559165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559165 -19.659843 -19.659843 14.325261 -3.5459909 3.1571086 43.364665 -19.659843 0 1559200 -19.660832 -19.660832 -0.93583229 -2.2111517 -0.39588656 -0.20045865 -19.660832 0 1559300 -19.660912 -19.660912 -0.020703928 -0.034842567 0.020657716 -0.047926933 -19.660912 0 1559400 -19.660914 -19.660914 0.07089288 0.32045613 -0.035981802 -0.071795687 -19.660914 0 1559500 -19.660914 -19.660914 0.0096669888 0.0015443358 -0.010604812 0.038061443 -19.660914 0 1559600 -19.660915 -19.660915 -0.00064197432 -0.00029978196 -0.00017955554 -0.0014465855 -19.660915 0 1559700 -19.660915 -19.660915 -0.00038644685 -0.00043880875 -0.00017133444 -0.00054919738 -19.660915 0 1559800 -19.660915 -19.660915 -0.00037707195 -0.00096552956 -6.2284859e-05 -0.00010340143 -19.660915 0 1559900 -19.660915 -19.660915 -4.3044569e-06 6.0236467e-06 -2.9422397e-05 1.048538e-05 -19.660915 0 1560000 -19.660915 -19.660915 -3.9547014e-05 -5.0969365e-05 -2.7290675e-05 -4.0381001e-05 -19.660915 0 1560062 -19.660915 -19.660915 -1.4458166e-05 -1.0589067e-05 -7.6054482e-06 -2.5179982e-05 -19.660915 0 Loop time of 13.4922 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.659842876 -19.6609145009 -19.6609145009 Force two-norm initial, final = 0.186305 1.27456e-07 Force max component initial, final = 0.18216 1.05768e-07 Final line search alpha, max atom move = 1 1.05768e-07 Iterations, force evaluations = 897 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.087 | 13.087 | 13.087 | 0.0 | 97.00 Neigh | 0.11913 | 0.11913 | 0.11913 | 0.0 | 0.88 Comm | 0.079368 | 0.079368 | 0.079368 | 0.0 | 0.59 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.01 Other | | 0.2054 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134547 ave 134547 max 134547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134547 Ave neighs/atom = 1159.89 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560062 -19.666731 -19.666731 -7.1955997 -1.3038833 1.2949951 -21.577911 -19.666731 0 1560100 -19.66702 -19.66702 -0.45230209 -1.3339654 0.24356138 -0.26650223 -19.66702 0 1560200 -19.667039 -19.667039 0.07357182 0.49111595 0.086369665 -0.35677015 -19.667039 0 1560300 -19.667042 -19.667042 -0.010213565 0.80104487 -0.00065505593 -0.83103051 -19.667042 0 1560400 -19.667045 -19.667045 0.039288173 0.09620128 0.0001254064 0.021537833 -19.667045 0 1560500 -19.667045 -19.667045 -0.0093172416 0.0035007936 -0.030654851 -0.00079766742 -19.667045 0 1560600 -19.667045 -19.667045 -0.00026426414 -0.00015444995 -0.00031065253 -0.00032768994 -19.667045 0 1560688 -19.667045 -19.667045 -1.3532642e-05 -6.1318506e-05 4.4974576e-06 1.6223121e-05 -19.667045 0 Loop time of 9.4197 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6667312756 -19.6670454576 -19.6670454576 Force two-norm initial, final = 0.0924938 3.31029e-07 Force max component initial, final = 0.0906811 2.5763e-07 Final line search alpha, max atom move = 1 2.5763e-07 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1555 | 9.1555 | 9.1555 | 0.0 | 97.20 Neigh | 0.065252 | 0.065252 | 0.065252 | 0.0 | 0.69 Comm | 0.0546 | 0.0546 | 0.0546 | 0.0 | 0.58 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.01 Other | | 0.1435 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134622 ave 134622 max 134622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134622 Ave neighs/atom = 1160.53 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 : 1560688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560688 -19.656527 -19.656527 12.752456 -3.9039466 3.4542954 38.70702 -19.656527 0 1560700 -19.657217 -19.657217 -5.4958922 -5.5590853 -5.622361 -5.3062303 -19.657217 0 1560800 -19.657384 -19.657384 -0.11356633 -0.73919074 0.52721125 -0.12871949 -19.657384 0 1560900 -19.657389 -19.657389 -0.0483488 -0.10565169 -0.017328722 -0.022065994 -19.657389 0 1561000 -19.657389 -19.657389 -0.0072143298 -0.0045996198 -0.0073520527 -0.009691317 -19.657389 0 1561100 -19.657389 -19.657389 0.0036386092 -0.027430932 0.013177682 0.025169077 -19.657389 0 1561200 -19.657389 -19.657389 -0.0010078989 -0.0068878149 0.0015420019 0.0023221163 -19.657389 0 1561300 -19.657389 -19.657389 -0.0002170677 -0.00092898858 -0.00031267958 0.00059046506 -19.657389 0 1561393 -19.657389 -19.657389 2.7446769e-07 8.7765e-06 -3.4406152e-06 -4.5124817e-06 -19.657389 0 Loop time of 10.8666 on 1 procs for 705 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 = -19.6565274148 -19.6573888038 -19.6573888038 Force two-norm initial, final = 0.166798 5.92567e-08 Force max component initial, final = 0.162625 3.68917e-08 Final line search alpha, max atom move = 0.5 1.84459e-08 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.571 | 10.571 | 10.571 | 0.0 | 97.28 Neigh | 0.072463 | 0.072463 | 0.072463 | 0.0 | 0.67 Comm | 0.060974 | 0.060974 | 0.060974 | 0.0 | 0.56 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.01 Other | | 0.1611 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134623 ave 134623 max 134623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134623 Ave neighs/atom = 1160.54 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561393 -19.648355 -19.648355 11.073383 -3.6312022 2.9452995 33.906053 -19.648355 0 1561400 -19.64881 -19.64881 1.6294114 0.0066125747 0.057404481 4.824217 -19.64881 0 1561500 -19.649009 -19.649009 -0.21664322 -0.56366315 0.41317995 -0.49944645 -19.649009 0 1561600 -19.649017 -19.649017 0.14296839 0.060575168 0.055931883 0.31239812 -19.649017 0 1561700 -19.649017 -19.649017 0.012689916 -0.0086871048 0.034971984 0.01178487 -19.649017 0 1561800 -19.649017 -19.649017 -0.0079506905 -0.0076109619 -0.0061579375 -0.010083172 -19.649017 0 1561900 -19.649017 -19.649017 6.7944329e-05 0.000232498 9.0721595e-06 -3.7737177e-05 -19.649017 0 1562000 -19.649017 -19.649017 -2.8009022e-07 -1.8181894e-06 -3.0705984e-06 4.0485171e-06 -19.649017 0 1562100 -19.649017 -19.649017 -4.0391241e-06 -4.0670035e-06 -4.0383999e-06 -4.0119688e-06 -19.649017 0 1562200 -19.649017 -19.649017 -2.3148731e-07 9.0056777e-07 -1.0090747e-06 -5.8595502e-07 -19.649017 0 1562286 -19.649017 -19.649017 -2.0138156e-06 -7.8897972e-07 -2.1117102e-06 -3.1407568e-06 -19.649017 0 Loop time of 13.3863 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6483545975 -19.6490170875 -19.6490170875 Force two-norm initial, final = 0.146186 1.62822e-08 Force max component initial, final = 0.142511 1.32007e-08 Final line search alpha, max atom move = 1 1.32007e-08 Iterations, force evaluations = 893 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.039 | 13.039 | 13.039 | 0.0 | 97.41 Neigh | 0.065482 | 0.065482 | 0.065482 | 0.0 | 0.49 Comm | 0.075943 | 0.075943 | 0.075943 | 0.0 | 0.57 Output | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.00 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.01 Other | | 0.2044 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134577 ave 134577 max 134577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134577 Ave neighs/atom = 1160.15 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562286 -19.641656 -19.641656 9.1177006 -3.1112841 2.3933777 28.071008 -19.641656 0 1562300 -19.642024 -19.642024 1.4196097 1.345685 1.3864411 1.5267032 -19.642024 0 1562400 -19.642096 -19.642096 -0.55429981 -0.84343408 -0.43010785 -0.38935751 -19.642096 0 1562500 -19.642115 -19.642115 -0.0020397488 -0.012965348 -0.018379737 0.025225838 -19.642115 0 1562600 -19.642116 -19.642116 0.013201116 0.0033347442 0.023705482 0.012563121 -19.642116 0 1562700 -19.642116 -19.642116 0.010596401 0.0054583787 0.012204585 0.014126238 -19.642116 0 1562800 -19.642116 -19.642116 -0.0050952711 -0.012067631 -0.0047470908 0.0015289086 -19.642116 0 1562900 -19.642116 -19.642116 -7.1922234e-05 -2.126642e-05 0.00044391258 -0.00063841286 -19.642116 0 1563000 -19.642116 -19.642116 -0.00023603687 -0.00080492519 -0.00015194896 0.00024876355 -19.642116 0 1563100 -19.642116 -19.642116 8.27023e-06 6.9168551e-06 1.3622175e-05 4.2716599e-06 -19.642116 0 1563200 -19.642116 -19.642116 -2.4231068e-08 -2.9846857e-08 -3.3880895e-08 -8.9654522e-09 -19.642116 0 1563300 -19.642116 -19.642116 -3.9710561e-10 2.7639519e-10 -3.6597285e-11 -1.4311147e-09 -19.642116 0 1563306 -19.642116 -19.642116 -3.9377063e-10 -5.2511064e-10 -8.9546124e-10 2.3926e-10 -19.642116 0 Loop time of 15.3085 on 1 procs for 1020 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6416558608 -19.6421160557 -19.6421160557 Force two-norm initial, final = 0.121083 4.6851e-12 Force max component initial, final = 0.118027 3.76607e-12 Final line search alpha, max atom move = 1 3.76607e-12 Iterations, force evaluations = 1020 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.913 | 14.913 | 14.913 | 0.0 | 97.41 Neigh | 0.073161 | 0.073161 | 0.073161 | 0.0 | 0.48 Comm | 0.087355 | 0.087355 | 0.087355 | 0.0 | 0.57 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.001106 | 0.001106 | 0.001106 | 0.0 | 0.01 Other | | 0.2338 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134491 ave 134491 max 134491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134491 Ave neighs/atom = 1159.41 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563306 -19.636469 -19.636469 7.0577674 -2.4999145 1.8131719 21.860045 -19.636469 0 1563400 -19.63675 -19.63675 -0.25991722 -0.27667442 -0.32473046 -0.17834679 -19.63675 0 1563500 -19.636752 -19.636752 -0.13759455 -0.070897027 -0.15182206 -0.19006458 -19.636752 0 1563600 -19.636753 -19.636753 -0.11616426 -0.17645274 -0.094915006 -0.077125031 -19.636753 0 1563700 -19.636753 -19.636753 -0.013103889 -0.016435681 -0.012898436 -0.0099775496 -19.636753 0 1563800 -19.636753 -19.636753 0.005407411 0.0038402352 0.010169162 0.002212836 -19.636753 0 1563900 -19.636753 -19.636753 0.0055877801 0.0044746386 0.0059892426 0.006299459 -19.636753 0 1564000 -19.636753 -19.636753 0.004981031 0.0066672681 -0.0023791707 0.010654996 -19.636753 0 1564100 -19.636753 -19.636753 -0.00061723227 -0.00034830208 0.00041394943 -0.0019173442 -19.636753 0 1564200 -19.636753 -19.636753 -0.00025984786 0.00089093316 -0.00079880861 -0.00087166812 -19.636753 0 1564300 -19.636753 -19.636753 -0.00018419506 -0.00023815203 -0.00095706532 0.00064263217 -19.636753 0 1564400 -19.636753 -19.636753 0.0011286852 0.0021159896 0.0012634512 6.6146539e-06 -19.636753 0 1564500 -19.636753 -19.636753 -0.00014940839 8.4806779e-06 3.0633864e-05 -0.00048733972 -19.636753 0 1564600 -19.636753 -19.636753 -5.8137342e-06 -9.2029214e-06 -7.9137231e-06 -3.2455817e-07 -19.636753 0 1564700 -19.636753 -19.636753 4.9629304e-07 2.0413545e-07 4.2517696e-07 8.5956672e-07 -19.636753 0 1564785 -19.636753 -19.636753 5.8608063e-07 1.3042536e-06 1.7514056e-06 -1.2974173e-06 -19.636753 0 Loop time of 22.1125 on 1 procs for 1479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.63646895 -19.6367534059 -19.6367534059 Force two-norm initial, final = 0.0943311 1.07151e-08 Force max component initial, final = 0.0919406 7.36778e-09 Final line search alpha, max atom move = 1 7.36778e-09 Iterations, force evaluations = 1479 2953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.608 | 21.608 | 21.608 | 0.0 | 97.72 Neigh | 0.041818 | 0.041818 | 0.041818 | 0.0 | 0.19 Comm | 0.12208 | 0.12208 | 0.12208 | 0.0 | 0.55 Output | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.00 Modify | 0.0016458 | 0.0016458 | 0.0016458 | 0.0 | 0.01 Other | | 0.3383 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134429 ave 134429 max 134429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134429 Ave neighs/atom = 1158.87 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 : 1564785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564785 -19.63279 -19.63279 5.0040257 -1.7821627 1.2898541 15.504386 -19.63279 0 1564800 -19.632916 -19.632916 -1.0651174 -0.59720317 -1.3054602 -1.2926888 -19.632916 0 1564900 -19.632938 -19.632938 0.053356986 0.075700367 0.024525049 0.059845541 -19.632938 0 1565000 -19.632938 -19.632938 0.028244779 0.049049031 0.030264496 0.0054208098 -19.632938 0 1565100 -19.632939 -19.632939 0.023564113 0.039402868 0.1288624 -0.097572935 -19.632939 0 1565200 -19.632939 -19.632939 0.047066436 0.039013423 0.025943313 0.076242572 -19.632939 0 1565300 -19.632939 -19.632939 -0.0017657895 -0.019569882 0.0061255502 0.0081469629 -19.632939 0 1565400 -19.632939 -19.632939 -0.0025577 -0.0022324685 -0.0018066004 -0.0036340312 -19.632939 0 1565500 -19.632939 -19.632939 0.0009127798 0.00078760242 0.0010828832 0.00086785383 -19.632939 0 1565600 -19.632939 -19.632939 0.0035477619 0.00080614374 0.00083618126 0.0090009608 -19.632939 0 1565700 -19.632939 -19.632939 -0.0001185802 -8.1071466e-05 1.9120179e-05 -0.0002937893 -19.632939 0 1565800 -19.632939 -19.632939 1.743963e-07 6.8623586e-06 -1.3638939e-05 7.2997693e-06 -19.632939 0 1565842 -19.632939 -19.632939 -8.6477094e-09 -4.713895e-08 -7.9592165e-08 1.0078799e-07 -19.632939 0 Loop time of 15.818 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6327902195 -19.6329388811 -19.6329388811 Force two-norm initial, final = 0.0669425 2.40978e-08 Force max component initial, final = 0.0652251 4.75838e-09 Final line search alpha, max atom move = 0.5 2.37919e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.448 | 15.448 | 15.448 | 0.0 | 97.66 Neigh | 0.038624 | 0.038624 | 0.038624 | 0.0 | 0.24 Comm | 0.0876 | 0.0876 | 0.0876 | 0.0 | 0.55 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.0011373 | 0.0011373 | 0.0011373 | 0.0 | 0.01 Other | | 0.2419 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134389 ave 134389 max 134389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134389 Ave neighs/atom = 1158.53 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 : 1565842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565842 -19.630603 -19.630603 2.9614619 -1.0919435 0.75609755 9.2202317 -19.630603 0 1565900 -19.63066 -19.63066 0.10082359 0.085371738 0.17655091 0.04054811 -19.63066 0 1566000 -19.630661 -19.630661 -0.15866701 -0.22764673 -0.17214227 -0.076212036 -19.630661 0 1566100 -19.630661 -19.630661 0.0072698142 0.030331707 0.0371341 -0.045656364 -19.630661 0 1566200 -19.630661 -19.630661 -0.00029540109 -0.077316107 0.013599552 0.062830352 -19.630661 0 1566300 -19.630661 -19.630661 0.028215667 -0.018717183 0.035422981 0.067941202 -19.630661 0 1566400 -19.630661 -19.630661 0.0015670491 0.00059675432 0.00084767968 0.0032567134 -19.630661 0 1566500 -19.630661 -19.630661 0.00072961749 0.0022867608 -0.0023628596 0.0022649512 -19.630661 0 1566600 -19.630661 -19.630661 0.00045962973 0.0039204401 -0.0027995528 0.00025800196 -19.630661 0 1566700 -19.630661 -19.630661 0.0004592409 -0.0003941688 -0.00042664168 0.0021985332 -19.630661 0 1566800 -19.630661 -19.630661 9.2654441e-05 -0.00040466159 0.00038457948 0.00029804543 -19.630661 0 1566899 -19.630661 -19.630661 -1.8547397e-08 1.0401504e-07 -7.3238456e-08 -8.6418773e-08 -19.630661 0 Loop time of 15.8148 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6306032999 -19.6306610967 -19.6306610967 Force two-norm initial, final = 0.0398764 1.19524e-07 Force max component initial, final = 0.0387952 3.24222e-08 Final line search alpha, max atom move = 0.5 1.62111e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.465 | 15.465 | 15.465 | 0.0 | 97.79 Neigh | 0.018872 | 0.018872 | 0.018872 | 0.0 | 0.12 Comm | 0.087051 | 0.087051 | 0.087051 | 0.0 | 0.55 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.0011399 | 0.0011399 | 0.0011399 | 0.0 | 0.01 Other | | 0.242 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134329 ave 134329 max 134329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134329 Ave neighs/atom = 1158.01 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 : 1566899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566899 -19.629895 -19.629895 1.0094885 -0.30667272 0.24933841 3.0857997 -19.629895 0 1566900 -19.629895 -19.629895 -0.64724934 -0.80989456 -0.67179191 -0.46006155 -19.629895 0 1567000 -19.629907 -19.629907 -0.12666867 -0.31730105 0.037397042 -0.10010199 -19.629907 0 1567100 -19.629907 -19.629907 -0.087038987 -0.12959191 -0.18614603 0.054620987 -19.629907 0 1567200 -19.629907 -19.629907 -0.055122191 0.042736074 -0.06416322 -0.14393943 -19.629907 0 1567300 -19.629907 -19.629907 0.11071381 0.11496395 0.10415312 0.11302436 -19.629907 0 1567400 -19.629907 -19.629907 0.0022311618 0.0058112206 0.0081138271 -0.0072315624 -19.629907 0 1567500 -19.629907 -19.629907 -0.0056124384 -0.0025678788 -0.006056526 -0.0082129104 -19.629907 0 1567600 -19.629907 -19.629907 -0.00025917608 -0.00054178288 -0.00030524708 6.9501732e-05 -19.629907 0 1567700 -19.629907 -19.629907 5.0126244e-05 6.0675534e-05 5.5062181e-05 3.4641015e-05 -19.629907 0 1567800 -19.629907 -19.629907 2.473372e-07 1.2588383e-07 -2.3070112e-07 8.468289e-07 -19.629907 0 1567900 -19.629907 -19.629907 4.1512819e-09 -3.8393236e-08 -7.6758389e-11 5.092384e-08 -19.629907 0 1568000 -19.629907 -19.629907 2.4855049e-07 2.79457e-07 2.2473961e-07 2.4145487e-07 -19.629907 0 1568100 -19.629907 -19.629907 -1.0104437e-09 1.0614716e-08 9.5469228e-09 -2.319297e-08 -19.629907 0 1568180 -19.629907 -19.629907 8.4153274e-10 1.6390376e-09 1.0370105e-09 -1.5144988e-10 -19.629907 0 Loop time of 19.1001 on 1 procs for 1281 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6298947704 -19.629907495 -19.629907495 Force two-norm initial, final = 0.0135279 8.20171e-12 Force max component initial, final = 0.0129852 6.89743e-12 Final line search alpha, max atom move = 1 6.89743e-12 Iterations, force evaluations = 1281 2559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.683 | 18.683 | 18.683 | 0.0 | 97.82 Neigh | 0.015388 | 0.015388 | 0.015388 | 0.0 | 0.08 Comm | 0.10506 | 0.10506 | 0.10506 | 0.0 | 0.55 Output | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.00 Modify | 0.0013118 | 0.0013118 | 0.0013118 | 0.0 | 0.01 Other | | 0.2945 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134337 ave 134337 max 134337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134337 Ave neighs/atom = 1158.08 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 : 1568180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568180 -19.63066 -19.63066 -0.94752502 0.37728878 -0.23722375 -2.9826401 -19.63066 0 1568200 -19.63067 -19.63067 0.041270719 0.039252883 -0.017873278 0.10243255 -19.63067 0 1568300 -19.630672 -19.630672 0.037962037 0.066968214 0.07564153 -0.028723633 -19.630672 0 1568400 -19.630672 -19.630672 0.00026976409 -0.052822349 0.0099129009 0.04371874 -19.630672 0 1568500 -19.630672 -19.630672 0.050586113 0.091092605 -0.0015527141 0.06221845 -19.630672 0 1568600 -19.630672 -19.630672 0.013193538 0.0094496263 0.0051105943 0.025020395 -19.630672 0 1568700 -19.630672 -19.630672 0.010871573 0.009745798 0.011987024 0.010881896 -19.630672 0 1568800 -19.630672 -19.630672 0.009094666 0.014367933 0.013155194 -0.00023912895 -19.630672 0 1568900 -19.630672 -19.630672 -0.007706156 -0.0085957378 -0.008581104 -0.0059416261 -19.630672 0 1569000 -19.630672 -19.630672 0.00079705355 0.00081101949 0.0012559063 0.00032423486 -19.630672 0 1569100 -19.630672 -19.630672 1.8954606e-05 -0.00084961971 9.3383551e-05 0.00081309998 -19.630672 0 1569174 -19.630672 -19.630672 0.00017008475 -9.9675528e-05 0.00023227993 0.00037764985 -19.630672 0 Loop time of 14.8429 on 1 procs for 994 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6306596519 -19.6306722319 -19.6306722319 Force two-norm initial, final = 0.0131185 1.91876e-06 Force max component initial, final = 0.0125516 1.58923e-06 Final line search alpha, max atom move = 1 1.58923e-06 Iterations, force evaluations = 994 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.525 | 14.525 | 14.525 | 0.0 | 97.86 Neigh | 0.007751 | 0.007751 | 0.007751 | 0.0 | 0.05 Comm | 0.081424 | 0.081424 | 0.081424 | 0.0 | 0.55 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.01 Other | | 0.2274 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134385 ave 134385 max 134385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134385 Ave neighs/atom = 1158.49 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 : 1569174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569174 -19.632905 -19.632905 -2.8157285 1.0778256 -0.7107451 -8.8142659 -19.632905 0 1569200 -19.632956 -19.632956 -0.19609349 -0.037857484 -0.038650456 -0.51177252 -19.632956 0 1569300 -19.632961 -19.632961 -0.05662093 -0.14361436 -0.095833337 0.069584907 -19.632961 0 1569400 -19.632961 -19.632961 -0.11011095 -0.031734017 -0.11319684 -0.18540198 -19.632961 0 1569500 -19.632961 -19.632961 -0.0066465955 -0.002416745 -0.012301233 -0.0052218088 -19.632961 0 1569600 -19.632961 -19.632961 -0.018144386 -0.051318683 -0.0042872307 0.0011727571 -19.632961 0 1569700 -19.632961 -19.632961 -0.0052035502 0.0070758806 -0.016769925 -0.0059166061 -19.632961 0 1569800 -19.632961 -19.632961 -0.0024468405 0.0015848672 -0.0027035815 -0.0062218071 -19.632961 0 1569900 -19.632961 -19.632961 0.0015259011 -0.0017378599 0.0061172084 0.00019835495 -19.632961 0 1570000 -19.632961 -19.632961 0.0021533937 0.0031440286 -0.0051894411 0.0085055934 -19.632961 0 1570100 -19.632961 -19.632961 -0.0020007831 0.00058509948 -0.0025919151 -0.0039955337 -19.632961 0 1570200 -19.632961 -19.632961 0.0024684518 0.0027903728 0.0031988806 0.0014161019 -19.632961 0 1570256 -19.632961 -19.632961 -0.00063030276 -0.00037192955 0.00029943542 -0.0018184141 -19.632961 0 Loop time of 16.115 on 1 procs for 1082 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6329050749 -19.6329612203 -19.6329612203 Force two-norm initial, final = 0.038131 8.1208e-06 Force max component initial, final = 0.037091 7.65201e-06 Final line search alpha, max atom move = 1 7.65201e-06 Iterations, force evaluations = 1082 2161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.758 | 15.758 | 15.758 | 0.0 | 97.78 Neigh | 0.019071 | 0.019071 | 0.019071 | 0.0 | 0.12 Comm | 0.089249 | 0.089249 | 0.089249 | 0.0 | 0.55 Output | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.00 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.01 Other | | 0.2473 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134396 ave 134396 max 134396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134396 Ave neighs/atom = 1158.59 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 : 1570256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570256 -19.636645 -19.636645 -4.6743571 1.6710012 -1.1690179 -14.525055 -19.636645 0 1570300 -19.636782 -19.636782 0.29646321 -0.19402197 1.3634334 -0.28002177 -19.636782 0 1570400 -19.636787 -19.636787 0.044464761 0.098618121 0.064598235 -0.029822072 -19.636787 0 1570500 -19.636787 -19.636787 0.008077707 0.082897239 -0.06538616 0.0067220422 -19.636787 0 1570600 -19.636787 -19.636787 0.017037698 0.01505359 0.032495984 0.0035635205 -19.636787 0 1570700 -19.636787 -19.636787 -0.00022544748 0.00017644113 0.00059892212 -0.0014517057 -19.636787 0 1570800 -19.636787 -19.636787 -0.0030953879 -0.0014694457 -0.0025936244 -0.0052230934 -19.636787 0 1570900 -19.636787 -19.636787 -0.00027408687 -0.0004063016 -0.0005825557 0.0001665967 -19.636787 0 1571000 -19.636787 -19.636787 3.4178827e-06 -1.3608942e-05 -8.2530314e-06 3.2115621e-05 -19.636787 0 1571100 -19.636787 -19.636787 3.7415854e-06 1.6834575e-05 2.3651596e-05 -2.9261415e-05 -19.636787 0 1571200 -19.636787 -19.636787 -4.8894858e-06 -3.0646696e-06 -3.5940983e-06 -8.0096896e-06 -19.636787 0 1571300 -19.636787 -19.636787 -1.8089359e-06 -8.97564e-07 -1.0511097e-05 5.981853e-06 -19.636787 0 1571313 -19.636787 -19.636787 1.3980234e-09 -5.5506717e-09 -3.6941333e-10 1.0114155e-08 -19.636787 0 Loop time of 15.7493 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6366449922 -19.6367871537 -19.6367871537 Force two-norm initial, final = 0.062693 5.38289e-09 Force max component initial, final = 0.0611159 1.16487e-09 Final line search alpha, max atom move = 0.5 5.82434e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.382 | 15.382 | 15.382 | 0.0 | 97.67 Neigh | 0.03638 | 0.03638 | 0.03638 | 0.0 | 0.23 Comm | 0.088098 | 0.088098 | 0.088098 | 0.0 | 0.56 Output | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.00 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.01 Other | | 0.2416 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134374 ave 134374 max 134374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134374 Ave neighs/atom = 1158.4 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 : 1571313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571313 -19.641894 -19.641894 -6.4492798 2.2252335 -1.6348475 -19.938225 -19.641894 0 1571400 -19.642157 -19.642157 -0.12861095 -0.026454799 -0.15419906 -0.205179 -19.642157 0 1571500 -19.642161 -19.642161 -0.29556577 -0.30488117 -0.30470256 -0.27711358 -19.642161 0 1571600 -19.642161 -19.642161 0.00043840665 0.0035975178 0.0011855026 -0.0034678004 -19.642161 0 1571700 -19.642161 -19.642161 -0.0011360046 -0.0018158113 -0.00047625991 -0.0011159427 -19.642161 0 1571800 -19.642161 -19.642161 5.4848427e-07 2.2344466e-05 -0.00019035223 0.00016965321 -19.642161 0 1571900 -19.642161 -19.642161 9.6241991e-06 1.1160201e-05 1.3011597e-05 4.7007992e-06 -19.642161 0 1572000 -19.642161 -19.642161 -3.0037751e-08 -4.763855e-08 1.8210922e-07 -2.2458392e-07 -19.642161 0 1572100 -19.642161 -19.642161 2.4709142e-07 6.96434e-07 -1.4764718e-07 1.9248745e-07 -19.642161 0 1572200 -19.642161 -19.642161 5.9566512e-07 1.6490611e-07 1.1659574e-06 4.5613189e-07 -19.642161 0 1572254 -19.642161 -19.642161 3.364264e-08 1.3185694e-08 4.7560002e-08 4.0182223e-08 -19.642161 0 Loop time of 14.0878 on 1 procs for 941 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.641894008 -19.6421612433 -19.6421612433 Force two-norm initial, final = 0.0860039 4.53683e-10 Force max component initial, final = 0.0838779 2.00036e-10 Final line search alpha, max atom move = 1 2.00036e-10 Iterations, force evaluations = 941 1879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.747 | 13.747 | 13.747 | 0.0 | 97.58 Neigh | 0.044437 | 0.044437 | 0.044437 | 0.0 | 0.32 Comm | 0.078938 | 0.078938 | 0.078938 | 0.0 | 0.56 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.01 Other | | 0.2166 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134385 ave 134385 max 134385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134385 Ave neighs/atom = 1158.49 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 : 1572254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572254 -19.648647 -19.648647 -8.1246339 2.7210228 -2.0961404 -24.998784 -19.648647 0 1572300 -19.649038 -19.649038 -0.59974997 -1.186945 -0.70325452 0.090949646 -19.649038 0 1572400 -19.649072 -19.649072 0.22090608 0.51100038 0.08024651 0.071471351 -19.649072 0 1572500 -19.649073 -19.649073 -0.060956085 -0.029869718 -0.12096066 -0.032037874 -19.649073 0 1572600 -19.649073 -19.649073 0.0061348601 0.025306562 -0.013686408 0.0067844257 -19.649073 0 1572700 -19.649073 -19.649073 -0.0025534267 0.0030284707 -0.0064032093 -0.0042855414 -19.649073 0 1572800 -19.649073 -19.649073 -0.0010719254 -0.0022297614 -0.00082472281 -0.00016129184 -19.649073 0 1572900 -19.649073 -19.649073 2.3246609e-05 1.8018601e-05 -3.2826911e-06 5.5003918e-05 -19.649073 0 1573000 -19.649073 -19.649073 -2.2166152e-06 2.1286662e-06 3.1844458e-06 -1.1962958e-05 -19.649073 0 1573100 -19.649073 -19.649073 -3.3423821e-06 -5.9381872e-06 -4.5423317e-06 4.5337273e-07 -19.649073 0 1573200 -19.649073 -19.649073 -1.31664e-08 -3.5835527e-07 -1.1441879e-07 4.3327487e-07 -19.649073 0 1573300 -19.649073 -19.649073 9.7884174e-10 8.1101663e-10 1.499399e-09 6.2610956e-10 -19.649073 0 1573378 -19.649073 -19.649073 6.4762805e-12 -3.1841973e-10 2.5096075e-10 8.6887829e-11 -19.649073 0 Loop time of 16.8749 on 1 procs for 1124 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6486474629 -19.6490726617 -19.6490726617 Force two-norm initial, final = 0.107798 2.37605e-12 Force max component initial, final = 0.105142 1.33877e-12 Final line search alpha, max atom move = 1 1.33877e-12 Iterations, force evaluations = 1124 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.428 | 16.428 | 16.428 | 0.0 | 97.35 Neigh | 0.090546 | 0.090546 | 0.090546 | 0.0 | 0.54 Comm | 0.09664 | 0.09664 | 0.09664 | 0.0 | 0.57 Output | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.00 Modify | 0.0012493 | 0.0012493 | 0.0012493 | 0.0 | 0.01 Other | | 0.2585 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134458 ave 134458 max 134458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134458 Ave neighs/atom = 1159.12 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 : 1573378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573378 -19.65685 -19.65685 -9.6551089 3.0984861 -2.5294402 -29.534372 -19.65685 0 1573400 -19.657376 -19.657376 5.7192048 1.3294865 11.761446 4.0666813 -19.657376 0 1573500 -19.657452 -19.657452 -0.50750502 -0.58210235 -0.85766152 -0.0827512 -19.657452 0 1573600 -19.657453 -19.657453 0.00027892134 0.010577775 -0.007962583 -0.0017784282 -19.657453 0 1573700 -19.657453 -19.657453 -0.0060900375 0.008230498 -0.028803517 0.0023029065 -19.657453 0 1573800 -19.657453 -19.657453 -0.0077338302 0.0010906903 -0.011852369 -0.012439812 -19.657453 0 1573900 -19.657453 -19.657453 0.0018625101 0.0024802852 0.0010873836 0.0020198614 -19.657453 0 1574000 -19.657453 -19.657453 -0.0013978504 -0.0017929942 0.00035690127 -0.0027574584 -19.657453 0 1574100 -19.657453 -19.657453 -0.001088308 -0.0016190721 -0.0012265688 -0.00041928303 -19.657453 0 1574129 -19.657453 -19.657453 -1.6841145e-09 -7.2125769e-06 5.3210581e-06 1.8864665e-06 -19.657453 0 Loop time of 11.2626 on 1 procs for 751 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 = -19.6568500125 -19.6574530887 -19.6574530887 Force two-norm initial, final = 0.127305 5.07905e-07 Force max component initial, final = 0.12418 1.4631e-07 Final line search alpha, max atom move = 0.5 7.31552e-08 Iterations, force evaluations = 751 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.956 | 10.956 | 10.956 | 0.0 | 97.28 Neigh | 0.068918 | 0.068918 | 0.068918 | 0.0 | 0.61 Comm | 0.064128 | 0.064128 | 0.064128 | 0.0 | 0.57 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.01 Other | | 0.172 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134520 ave 134520 max 134520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134520 Ave neighs/atom = 1159.66 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 : 1574129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574129 -19.666342 -19.666342 -10.952706 3.2401028 -2.8896037 -33.208616 -19.666342 0 1574200 -19.667091 -19.667091 -0.056154499 0.011017854 -0.078725902 -0.10075545 -19.667091 0 1574300 -19.667116 -19.667116 -0.040858281 -0.031589923 -0.055404563 -0.035580356 -19.667116 0 1574400 -19.667116 -19.667116 0.11126218 -0.015916193 0.11326765 0.23643507 -19.667116 0 1574500 -19.667117 -19.667117 0.0038214827 -0.046675268 0.04078646 0.017353256 -19.667117 0 1574600 -19.667117 -19.667117 -0.00060528808 -0.0010119499 -0.0009521389 0.00014822456 -19.667117 0 1574700 -19.667117 -19.667117 0.0002165565 0.00019510421 0.00018032497 0.00027424032 -19.667117 0 1574729 -19.667117 -19.667117 0.000681771 0.00037248926 0.00044978635 0.0012230374 -19.667117 0 Loop time of 9.05401 on 1 procs for 600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6663419527 -19.6671166308 -19.6671166308 Force two-norm initial, final = 0.143035 5.71501e-06 Force max component initial, final = 0.139579 5.14072e-06 Final line search alpha, max atom move = 1 5.14072e-06 Iterations, force evaluations = 600 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7676 | 8.7676 | 8.7676 | 0.0 | 96.84 Neigh | 0.093508 | 0.093508 | 0.093508 | 0.0 | 1.03 Comm | 0.054293 | 0.054293 | 0.054293 | 0.0 | 0.60 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.00 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.01 Other | | 0.1377 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134508 ave 134508 max 134508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134508 Ave neighs/atom = 1159.55 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 : 1574729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574729 -19.676768 -19.676768 -11.757671 3.3018907 -3.1811153 -35.393787 -19.676768 0 1574800 -19.67765 -19.67765 0.11414798 0.047779306 0.12611265 0.16855199 -19.67765 0 1574900 -19.677662 -19.677662 0.010640008 -0.051934465 0.061548761 0.022305729 -19.677662 0 1575000 -19.677663 -19.677663 0.002192707 0.0049155779 -0.010188792 0.011851335 -19.677663 0 1575100 -19.677663 -19.677663 0.0013607052 0.0027749215 0.00027005349 0.0010371406 -19.677663 0 1575200 -19.677663 -19.677663 7.4026286e-05 -9.9172548e-05 -0.00010215079 0.00042340219 -19.677663 0 1575300 -19.677663 -19.677663 1.115325e-06 -2.2866381e-06 2.0938288e-06 3.5387841e-06 -19.677663 0 1575400 -19.677663 -19.677663 2.0613336e-07 1.4345778e-07 3.8960918e-07 8.5333125e-08 -19.677663 0 1575435 -19.677663 -19.677663 -9.8088398e-11 3.2326781e-09 -3.9164935e-09 3.895502e-10 -19.677663 0 Loop time of 10.6813 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6767675214 -19.6776625688 -19.6776625688 Force two-norm initial, final = 0.152408 5.4312e-10 Force max component initial, final = 0.148705 1.52747e-10 Final line search alpha, max atom move = 0.5 7.63736e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.358 | 10.358 | 10.358 | 0.0 | 96.97 Neigh | 0.096987 | 0.096987 | 0.096987 | 0.0 | 0.91 Comm | 0.062844 | 0.062844 | 0.062844 | 0.0 | 0.59 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.01 Other | | 0.1627 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134621 ave 134621 max 134621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134621 Ave neighs/atom = 1160.53 Neighbor list builds = 50 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 : 1575435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575435 -19.687453 -19.687453 -11.761383 3.156576 -3.2578016 -35.182924 -19.687453 0 1575500 -19.688322 -19.688322 0.063442851 0.10398851 0.075173569 0.011166477 -19.688322 0 1575600 -19.688352 -19.688352 -0.02022082 -0.02371419 -0.021590605 -0.015357666 -19.688352 0 1575700 -19.688352 -19.688352 0.010071935 0.0047092891 0.021939576 0.0035669409 -19.688352 0 1575800 -19.688352 -19.688352 0.0015708039 -0.00044266617 0.0052031032 -4.8025416e-05 -19.688352 0 1575900 -19.688352 -19.688352 -0.0036956951 -0.0039624179 -0.004039609 -0.0030850586 -19.688352 0 1576000 -19.688352 -19.688352 0.00034007509 0.00079378952 -0.00028833657 0.00051477232 -19.688352 0 1576061 -19.688352 -19.688352 0.00041076614 0.00065939217 6.0331252e-05 0.00051257498 -19.688352 0 Loop time of 9.47208 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6874531734 -19.6883523007 -19.6883523007 Force two-norm initial, final = 0.151485 3.57088e-06 Force max component initial, final = 0.147757 2.76773e-06 Final line search alpha, max atom move = 1 2.76773e-06 Iterations, force evaluations = 626 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1497 | 9.1497 | 9.1497 | 0.0 | 96.60 Neigh | 0.12082 | 0.12082 | 0.12082 | 0.0 | 1.28 Comm | 0.057565 | 0.057565 | 0.057565 | 0.0 | 0.61 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.01 Other | | 0.1431 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134647 ave 134647 max 134647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134647 Ave neighs/atom = 1160.75 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 : 1576061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576061 -19.697273 -19.697273 -10.616098 2.6770515 -3.0582654 -31.46708 -19.697273 0 1576100 -19.69796 -19.69796 -2.4502665 -1.9817591 -2.5018776 -2.8671629 -19.69796 0 1576200 -19.698004 -19.698004 -0.0013491174 -0.07401291 0.011085916 0.058879642 -19.698004 0 1576300 -19.698005 -19.698005 0.014728019 -0.047114935 0.0087457002 0.08255329 -19.698005 0 1576400 -19.698006 -19.698006 -0.051742455 -0.053658928 -0.030576244 -0.070992194 -19.698006 0 1576500 -19.698006 -19.698006 0.014216456 0.010948068 0.0098255213 0.021875778 -19.698006 0 1576600 -19.698006 -19.698006 -0.00021616123 -0.00068494627 -0.00090162758 0.00093809017 -19.698006 0 1576676 -19.698006 -19.698006 -0.00026228456 -0.00017676569 -0.0001252147 -0.00048487329 -19.698006 0 Loop time of 9.31165 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6972733861 -19.6980061133 -19.6980061133 Force two-norm initial, final = 0.135508 2.27381e-06 Force max component initial, final = 0.132098 2.03562e-06 Final line search alpha, max atom move = 1 2.03562e-06 Iterations, force evaluations = 615 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0345 | 9.0345 | 9.0345 | 0.0 | 97.02 Neigh | 0.0804 | 0.0804 | 0.0804 | 0.0 | 0.86 Comm | 0.054385 | 0.054385 | 0.054385 | 0.0 | 0.58 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.01 Other | | 0.1415 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134801 ave 134801 max 134801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134801 Ave neighs/atom = 1162.08 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 : 1576676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576676 -19.70466 -19.70466 -7.8593725 1.9545458 -2.3766215 -23.156042 -19.70466 0 1576700 -19.705026 -19.705026 0.14330878 -0.050967242 0.38668712 0.09420646 -19.705026 0 1576800 -19.705077 -19.705077 0.23935932 0.16013002 0.37750349 0.18044444 -19.705077 0 1576900 -19.705078 -19.705078 -0.14218147 -0.21927543 -0.0036754753 -0.2035935 -19.705078 0 1577000 -19.705078 -19.705078 -0.0012153063 0.093226762 -0.21082073 0.11394805 -19.705078 0 1577100 -19.705078 -19.705078 -0.013971226 -0.0080266617 -0.013372004 -0.020515013 -19.705078 0 1577200 -19.705079 -19.705079 -0.0030886575 -0.00092233365 0.00072812615 -0.0090717649 -19.705079 0 1577300 -19.705079 -19.705079 -0.0055897351 -0.0065514841 -0.0091575163 -0.001060205 -19.705079 0 1577400 -19.705079 -19.705079 -0.0019410985 0.014431955 -0.016453286 -0.0038019648 -19.705079 0 1577494 -19.705079 -19.705079 -0.0025969391 -0.0034789187 -0.002000239 -0.0023116595 -19.705079 0 Loop time of 12.3078 on 1 procs for 818 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7046599463 -19.7050785318 -19.7050785318 Force two-norm initial, final = 0.0998579 2.01085e-05 Force max component initial, final = 0.0971737 1.45938e-05 Final line search alpha, max atom move = 1 1.45938e-05 Iterations, force evaluations = 818 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.979 | 11.979 | 11.979 | 0.0 | 97.33 Neigh | 0.06957 | 0.06957 | 0.06957 | 0.0 | 0.57 Comm | 0.070406 | 0.070406 | 0.070406 | 0.0 | 0.57 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.01 Other | | 0.1874 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134827 ave 134827 max 134827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134827 Ave neighs/atom = 1162.3 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 : 1577494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577494 -19.707947 -19.707947 -3.388855 0.97777239 -1.2234709 -9.9208663 -19.707947 0 1577500 -19.70803 -19.70803 -0.91048781 -0.60415459 -0.96469315 -1.1626157 -19.70803 0 1577600 -19.708072 -19.708072 0.21817244 0.15858073 0.22299224 0.27294434 -19.708072 0 1577700 -19.708073 -19.708073 0.23766034 0.32456387 0.0082393921 0.38017776 -19.708073 0 1577800 -19.708073 -19.708073 0.17532011 0.29687594 -0.027676998 0.25676137 -19.708073 0 1577900 -19.708074 -19.708074 -0.001508487 -0.0060330463 -0.014804616 0.016312201 -19.708074 0 1578000 -19.708074 -19.708074 0.0061817532 0.00093048267 0.0097384645 0.0078763125 -19.708074 0 1578100 -19.708074 -19.708074 -0.0007346846 -0.002079229 0.0029287915 -0.0030536162 -19.708074 0 1578200 -19.708074 -19.708074 0.00013977443 7.3496374e-05 0.00016405832 0.00018176859 -19.708074 0 1578300 -19.708074 -19.708074 -2.9223606e-05 -3.4798102e-05 -2.1446914e-05 -3.1425801e-05 -19.708074 0 1578358 -19.708074 -19.708074 -3.967213e-05 -6.7408491e-05 -6.1625822e-05 1.0017924e-05 -19.708074 0 Loop time of 12.9635 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7079467477 -19.7080737514 -19.7080737514 Force two-norm initial, final = 0.043455 3.86911e-07 Force max component initial, final = 0.0416222 2.82761e-07 Final line search alpha, max atom move = 1 2.82761e-07 Iterations, force evaluations = 864 1725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.645 | 12.645 | 12.645 | 0.0 | 97.55 Neigh | 0.0469 | 0.0469 | 0.0469 | 0.0 | 0.36 Comm | 0.072554 | 0.072554 | 0.072554 | 0.0 | 0.56 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.01 Other | | 0.1974 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134812 ave 134812 max 134812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134812 Ave neighs/atom = 1162.17 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 : 1578358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578358 -19.706141 -19.706141 2.2463294 -0.11134919 0.30691996 6.5434175 -19.706141 0 1578400 -19.706227 -19.706227 0.037044835 0.22624528 -0.081093718 -0.034017058 -19.706227 0 1578500 -19.706233 -19.706233 0.010801058 0.10393089 -0.039720391 -0.03180732 -19.706233 0 1578600 -19.706234 -19.706234 -0.024873662 -0.020019917 0.0028619397 -0.057463007 -19.706234 0 1578700 -19.706234 -19.706234 -0.024749231 -0.030151224 0.017526557 -0.061623027 -19.706234 0 1578800 -19.706234 -19.706234 -1.5491441e-05 0.00017254342 -0.00010616404 -0.00011285371 -19.706234 0 1578900 -19.706234 -19.706234 -7.2000622e-05 0.00010175073 -0.00045616952 0.00013841692 -19.706234 0 1579000 -19.706234 -19.706234 -2.3077021e-05 -3.5614426e-05 -3.4815107e-06 -3.0135127e-05 -19.706234 0 1579064 -19.706234 -19.706234 -2.7873541e-09 -5.7908023e-08 2.3125251e-08 2.6420709e-08 -19.706234 0 Loop time of 10.5927 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7061414142 -19.7062336813 -19.7062336813 Force two-norm initial, final = 0.0290952 2.18529e-08 Force max component initial, final = 0.0274495 5.29562e-09 Final line search alpha, max atom move = 0.5 2.64781e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.34 | 10.34 | 10.34 | 0.0 | 97.62 Neigh | 0.031143 | 0.031143 | 0.031143 | 0.0 | 0.29 Comm | 0.058601 | 0.058601 | 0.058601 | 0.0 | 0.55 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.01 Other | | 0.1615 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134855 ave 134855 max 134855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134855 Ave neighs/atom = 1162.54 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 : 1579064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579064 -19.699608 -19.699608 7.7533743 -1.2539324 1.7913248 22.722731 -19.699608 0 1579100 -19.699946 -19.699946 -0.38587148 0.17922169 -0.99660484 -0.3402313 -19.699946 0 1579200 -19.699977 -19.699977 0.15255695 -0.016027489 0.55503466 -0.081336319 -19.699977 0 1579300 -19.699977 -19.699977 -0.044890116 0.029951758 0.09125513 -0.25587724 -19.699977 0 1579400 -19.699978 -19.699978 -0.056298179 -0.058091525 -0.09529405 -0.015508963 -19.699978 0 1579500 -19.699978 -19.699978 0.023493267 0.043141618 0.070582258 -0.043244075 -19.699978 0 1579600 -19.699978 -19.699978 0.0066475719 0.014233666 0.017105814 -0.011396764 -19.699978 0 1579700 -19.699978 -19.699978 0.001349828 0.0040654926 0.0023158922 -0.0023319008 -19.699978 0 1579770 -19.699978 -19.699978 -1.1730788e-07 1.9258644e-06 -2.0042029e-06 -2.7358512e-07 -19.699978 0 Loop time of 10.6287 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6996075747 -19.6999778612 -19.6999778612 Force two-norm initial, final = 0.0977233 1.51379e-07 Force max component initial, final = 0.0953274 2.89486e-08 Final line search alpha, max atom move = 0.5 1.44743e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.352 | 10.352 | 10.352 | 0.0 | 97.39 Neigh | 0.053941 | 0.053941 | 0.053941 | 0.0 | 0.51 Comm | 0.060179 | 0.060179 | 0.060179 | 0.0 | 0.57 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.01 Other | | 0.1618 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134863 ave 134863 max 134863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134863 Ave neighs/atom = 1162.61 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579770 -19.689896 -19.689896 11.835744 -2.3491109 2.8944882 34.961853 -19.689896 0 1579800 -19.690591 -19.690591 -0.14717485 0.41270126 -1.293059 0.43883318 -19.690591 0 1579900 -19.690655 -19.690655 -0.03924751 -0.0073734018 -0.042344127 -0.068025001 -19.690655 0 1580000 -19.690657 -19.690657 0.001805544 0.005915249 -0.015228125 0.014729508 -19.690657 0 1580100 -19.690657 -19.690657 -0.027570102 -0.063030294 0.00036864898 -0.02004866 -19.690657 0 1580200 -19.690657 -19.690657 -0.00030749389 0.00033530544 -0.00037070472 -0.0008870824 -19.690657 0 1580300 -19.690657 -19.690657 1.5314092e-05 1.4140926e-05 0.00015976341 -0.00012796206 -19.690657 0 1580400 -19.690657 -19.690657 3.7507091e-06 -2.694813e-06 4.2443797e-05 -2.8496857e-05 -19.690657 0 1580476 -19.690657 -19.690657 -2.554937e-09 2.360889e-08 -1.9196348e-08 -1.2077353e-08 -19.690657 0 Loop time of 10.6881 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6898957438 -19.6906569991 -19.6906569991 Force two-norm initial, final = 0.15021 1.07712e-09 Force max component initial, final = 0.146706 2.14119e-10 Final line search alpha, max atom move = 0.5 1.07059e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.375 | 10.375 | 10.375 | 0.0 | 97.07 Neigh | 0.08723 | 0.08723 | 0.08723 | 0.0 | 0.82 Comm | 0.06249 | 0.06249 | 0.06249 | 0.0 | 0.58 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.00081968 | 0.00081968 | 0.00081968 | 0.0 | 0.01 Other | | 0.1621 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134824 ave 134824 max 134824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134824 Ave neighs/atom = 1162.28 Neighbor list builds = 45 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1580476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580476 -19.678841 -19.678841 13.964959 -3.2019603 3.4615872 41.635251 -19.678841 0 1580500 -19.679741 -19.679741 0.23348036 0.1643095 0.15671661 0.37941498 -19.679741 0 1580600 -19.679863 -19.679863 -0.033000282 -0.02665393 -0.02554896 -0.046797956 -19.679863 0 1580700 -19.679864 -19.679864 -0.062440501 -0.063524741 -0.071466104 -0.052330659 -19.679864 0 1580800 -19.679865 -19.679865 -0.1296931 -0.1083505 -0.14572065 -0.13500815 -19.679865 0 1580900 -19.679867 -19.679867 0.014046901 -0.14367892 0.13663396 0.049185663 -19.679867 0 1581000 -19.679867 -19.679867 -0.00039161979 -0.0018322034 0.0095373193 -0.0088799753 -19.679867 0 1581100 -19.679867 -19.679867 -0.021097808 -0.013110014 -0.013054646 -0.037128764 -19.679867 0 1581200 -19.679867 -19.679867 0.0016388731 0.00037770908 0.0023743395 0.0021645707 -19.679867 0 1581300 -19.679867 -19.679867 -3.4196218e-05 -7.4386879e-06 -2.8819232e-05 -6.6330735e-05 -19.679867 0 1581366 -19.679867 -19.679867 1.8466632e-05 2.3269797e-05 2.2921852e-05 9.2082465e-06 -19.679867 0 Loop time of 13.3811 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6788411088 -19.6798667186 -19.6798667186 Force two-norm initial, final = 0.178946 1.43499e-07 Force max component initial, final = 0.174768 9.77304e-08 Final line search alpha, max atom move = 1 9.77304e-08 Iterations, force evaluations = 890 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.019 | 13.019 | 13.019 | 0.0 | 97.29 Neigh | 0.080745 | 0.080745 | 0.080745 | 0.0 | 0.60 Comm | 0.07715 | 0.07715 | 0.07715 | 0.0 | 0.58 Output | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.00 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.01 Other | | 0.2029 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134712 ave 134712 max 134712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134712 Ave neighs/atom = 1161.31 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 : 1581366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581366 -19.667842 -19.667842 14.400352 -3.6475317 3.5526579 43.29593 -19.667842 0 1581400 -19.668824 -19.668824 -0.26616348 0.17085461 -1.0290753 0.05973026 -19.668824 0 1581500 -19.668919 -19.668919 -0.049359258 -0.056225454 -0.1119422 0.020089878 -19.668919 0 1581600 -19.66892 -19.66892 -0.06665308 -0.12963008 -0.084808124 0.014478964 -19.66892 0 1581700 -19.66892 -19.66892 -0.046510339 -0.19294467 0.14214975 -0.088736093 -19.66892 0 1581800 -19.668921 -19.668921 -0.037074272 0.023272281 -0.07846807 -0.056027027 -19.668921 0 1581900 -19.668921 -19.668921 0.003336613 -0.017808387 0.00085883994 0.026959386 -19.668921 0 1582000 -19.668921 -19.668921 1.9745383e-05 -0.0015338702 0.0024666909 -0.00087358459 -19.668921 0 1582100 -19.668921 -19.668921 -1.1977875e-06 -6.8584197e-06 -9.6132977e-06 1.2878355e-05 -19.668921 0 1582200 -19.668921 -19.668921 -1.529667e-06 -7.1472553e-07 -1.9089765e-06 -1.965299e-06 -19.668921 0 1582300 -19.668921 -19.668921 4.7404618e-08 2.4896942e-07 3.507058e-07 -4.5746136e-07 -19.668921 0 1582396 -19.668921 -19.668921 7.1420101e-09 -9.5500415e-10 3.3664286e-09 1.9014606e-08 -19.668921 0 Loop time of 15.4604 on 1 procs for 1030 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6678416789 -19.6689209675 -19.6689209675 Force two-norm initial, final = 0.186158 9.64697e-11 Force max component initial, final = 0.181813 7.9844e-11 Final line search alpha, max atom move = 1 7.9844e-11 Iterations, force evaluations = 1030 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.05 | 15.05 | 15.05 | 0.0 | 97.34 Neigh | 0.084334 | 0.084334 | 0.084334 | 0.0 | 0.55 Comm | 0.08865 | 0.08865 | 0.08865 | 0.0 | 0.57 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.01 Other | | 0.2362 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134648 ave 134648 max 134648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134648 Ave neighs/atom = 1160.76 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582396 -19.657718 -19.657718 13.541512 -3.783229 3.3159285 41.091835 -19.657718 0 1582400 -19.657829 -19.657829 -17.151185 -28.588621 -30.148332 7.2833981 -19.657829 0 1582500 -19.658674 -19.658674 -0.046160984 0.69531074 -0.1412688 -0.69252489 -19.658674 0 1582600 -19.658685 -19.658685 -0.071453277 0.22719805 -0.061468769 -0.38008911 -19.658685 0 1582700 -19.658685 -19.658685 0.0004806745 -0.0055828568 0.0022034889 0.0048213914 -19.658685 0 1582800 -19.658685 -19.658685 0.00010671547 0.00030313718 -0.0002132347 0.00023024393 -19.658685 0 1582900 -19.658685 -19.658685 0.00025354995 0.00024480989 4.8062838e-06 0.00051103367 -19.658685 0 1583000 -19.658685 -19.658685 3.2069398e-06 -1.1395716e-05 1.4103027e-05 6.9135085e-06 -19.658685 0 1583091 -19.658685 -19.658685 -4.2248151e-06 -1.1619655e-05 2.514475e-06 -3.5692655e-06 -19.658685 0 Loop time of 10.5036 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6577181708 -19.65868486 -19.65868486 Force two-norm initial, final = 0.176805 5.81541e-08 Force max component initial, final = 0.172632 4.88406e-08 Final line search alpha, max atom move = 1 4.88406e-08 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.169 | 10.169 | 10.169 | 0.0 | 96.81 Neigh | 0.11111 | 0.11111 | 0.11111 | 0.0 | 1.06 Comm | 0.062343 | 0.062343 | 0.062343 | 0.0 | 0.59 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.01 Other | | 0.1605 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134565 ave 134565 max 134565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134565 Ave neighs/atom = 1160.04 Neighbor list builds = 58 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583091 -19.648874 -19.648874 11.982851 -3.6491568 2.8929725 36.704738 -19.648874 0 1583100 -19.649408 -19.649408 1.0943899 2.7132556 2.7271611 -2.1572471 -19.649408 0 1583200 -19.649645 -19.649645 0.1329061 0.12664477 0.10197545 0.17009808 -19.649645 0 1583300 -19.649646 -19.649646 0.0029931208 0.085440984 0.020002779 -0.096464401 -19.649646 0 1583400 -19.649646 -19.649646 -0.025441663 0.0026760498 0.014978147 -0.093979187 -19.649646 0 1583500 -19.649646 -19.649646 0.0061207738 0.0089750833 -0.024507144 0.033894382 -19.649646 0 1583600 -19.649646 -19.649646 0.0042448841 -0.0030677791 0.027456829 -0.011654398 -19.649646 0 1583700 -19.649646 -19.649646 -0.00045125468 0.00040208366 -0.00088665666 -0.00086919105 -19.649646 0 1583800 -19.649646 -19.649646 -0.0026998434 -0.0020839239 -0.0040324087 -0.0019831976 -19.649646 0 1583882 -19.649646 -19.649646 0.00023194405 0.00016681823 0.00017234468 0.00035666924 -19.649646 0 Loop time of 11.8368 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6488744054 -19.6496463823 -19.6496463823 Force two-norm initial, final = 0.158032 1.83094e-06 Force max component initial, final = 0.154266 1.499e-06 Final line search alpha, max atom move = 1 1.499e-06 Iterations, force evaluations = 791 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.538 | 11.538 | 11.538 | 0.0 | 97.48 Neigh | 0.049664 | 0.049664 | 0.049664 | 0.0 | 0.42 Comm | 0.067177 | 0.067177 | 0.067177 | 0.0 | 0.57 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.01 Other | | 0.1809 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134545 ave 134545 max 134545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134545 Ave neighs/atom = 1159.87 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 : 1583882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583882 -19.641484 -19.641484 10.094976 -3.2270209 2.4149384 31.097011 -19.641484 0 1583900 -19.641957 -19.641957 -0.12696268 0.45573187 -0.77807739 -0.058542519 -19.641957 0 1584000 -19.642037 -19.642037 -0.21277925 -0.070033139 -0.55182078 -0.016483824 -19.642037 0 1584100 -19.642041 -19.642041 -0.1980994 -0.04560081 -0.15627511 -0.39242229 -19.642041 0 1584200 -19.642042 -19.642042 -0.11312257 -0.20043233 -0.1320864 -0.0068489736 -19.642042 0 1584300 -19.642043 -19.642043 -0.0089173602 -0.026702957 0.013114758 -0.013163882 -19.642043 0 1584400 -19.642043 -19.642043 -0.013706241 -0.0055528285 -0.023548401 -0.012017495 -19.642043 0 1584500 -19.642043 -19.642043 -0.0003121592 -0.00086255715 0.00046068233 -0.00053460279 -19.642043 0 1584600 -19.642043 -19.642043 3.5806906e-05 2.0144472e-05 2.0782329e-05 6.6493917e-05 -19.642043 0 1584700 -19.642043 -19.642043 3.2283921e-05 0.00010866424 0.00016887685 -0.00018068933 -19.642043 0 1584800 -19.642043 -19.642043 -5.7122523e-07 -9.2376229e-07 -7.638602e-07 -2.6053211e-08 -19.642043 0 1584847 -19.642043 -19.642043 1.0594991e-07 8.4156108e-08 1.7052284e-08 2.1664134e-07 -19.642043 0 Loop time of 14.4579 on 1 procs for 965 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6414835705 -19.6420428368 -19.6420428368 Force two-norm initial, final = 0.133954 1.00681e-09 Force max component initial, final = 0.130747 9.10854e-10 Final line search alpha, max atom move = 1 9.10854e-10 Iterations, force evaluations = 965 1929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.101 | 14.101 | 14.101 | 0.0 | 97.53 Neigh | 0.05341 | 0.05341 | 0.05341 | 0.0 | 0.37 Comm | 0.080737 | 0.080737 | 0.080737 | 0.0 | 0.56 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.01 Other | | 0.2211 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134447 ave 134447 max 134447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134447 Ave neighs/atom = 1159.03 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584847 -19.635601 -19.635601 8.0329364 -2.7079855 1.900021 24.906774 -19.635601 0 1584900 -19.635949 -19.635949 -1.2153775 -0.9073218 -1.3973262 -1.3414846 -19.635949 0 1585000 -19.635966 -19.635966 0.11987912 0.016941544 0.27881781 0.063878006 -19.635966 0 1585100 -19.635966 -19.635966 -0.083011945 -0.022119781 -0.10257712 -0.12433893 -19.635966 0 1585200 -19.635966 -19.635966 0.00031030939 -0.019708578 0.029664699 -0.009025193 -19.635966 0 1585300 -19.635966 -19.635966 0.00048365233 0.0015213861 0.0014961435 -0.0015665726 -19.635966 0 1585400 -19.635966 -19.635966 0.0009556095 0.0016510528 0.0011874558 2.8319916e-05 -19.635966 0 1585500 -19.635966 -19.635966 -0.00062947361 -0.00073531144 -0.00094406309 -0.0002090463 -19.635966 0 1585524 -19.635966 -19.635966 -9.3193743e-05 0.00025122781 0.0013539915 -0.0018848006 -19.635966 0 Loop time of 10.1581 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6356012909 -19.6359663264 -19.6359663264 Force two-norm initial, final = 0.107356 9.84258e-06 Force max component initial, final = 0.104755 7.92721e-06 Final line search alpha, max atom move = 1 7.92721e-06 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8787 | 9.8787 | 9.8787 | 0.0 | 97.25 Neigh | 0.064719 | 0.064719 | 0.064719 | 0.0 | 0.64 Comm | 0.058823 | 0.058823 | 0.058823 | 0.0 | 0.58 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.01 Other | | 0.1548 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134417 ave 134417 max 134417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134417 Ave neighs/atom = 1158.77 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1585524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585524 -19.631227 -19.631227 5.9591226 -2.0884451 1.3982148 18.567598 -19.631227 0 1585600 -19.631433 -19.631433 0.59603887 1.0793359 1.3568154 -0.64803465 -19.631433 0 1585700 -19.631435 -19.631435 0.0070627205 0.014805676 -0.0038255661 0.010208052 -19.631435 0 1585800 -19.631436 -19.631436 0.0635463 0.1788347 0.095264518 -0.083460319 -19.631436 0 1585900 -19.631436 -19.631436 0.002932782 0.029904404 -0.01299536 -0.008110698 -19.631436 0 1586000 -19.631436 -19.631436 -0.035178458 -0.016090723 -0.039546862 -0.049897788 -19.631436 0 1586100 -19.631436 -19.631436 0.0024716635 0.011437533 0.010396316 -0.014418859 -19.631436 0 1586200 -19.631436 -19.631436 0.0032073379 0.0026099018 0.0050740946 0.0019380172 -19.631436 0 1586300 -19.631436 -19.631436 9.3756331e-06 6.5839635e-05 -8.0087925e-05 4.2375189e-05 -19.631436 0 1586400 -19.631436 -19.631436 1.6092135e-06 5.2144198e-06 -3.7928534e-06 3.4060742e-06 -19.631436 0 1586500 -19.631436 -19.631436 1.5264419e-09 2.7887671e-09 -1.3465426e-09 3.1371014e-09 -19.631436 0 1586600 -19.631436 -19.631436 -2.1492021e-09 -3.1847043e-09 -2.7519972e-09 -5.1090483e-10 -19.631436 0 1586647 -19.631436 -19.631436 -1.1012759e-09 1.4874672e-09 -4.6537108e-09 -1.3758413e-10 -19.631436 0 Loop time of 16.7752 on 1 procs for 1123 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6312274746 -19.6314358097 -19.6314358097 Force two-norm initial, final = 0.0800827 2.12883e-11 Force max component initial, final = 0.0781146 1.9582e-11 Final line search alpha, max atom move = 1 1.9582e-11 Iterations, force evaluations = 1123 2241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.38 | 16.38 | 16.38 | 0.0 | 97.64 Neigh | 0.042167 | 0.042167 | 0.042167 | 0.0 | 0.25 Comm | 0.093428 | 0.093428 | 0.093428 | 0.0 | 0.56 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.0011783 | 0.0011783 | 0.0011783 | 0.0 | 0.01 Other | | 0.2582 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134362 ave 134362 max 134362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134362 Ave neighs/atom = 1158.29 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 : 1586647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586647 -19.628345 -19.628345 3.9074651 -1.4085897 0.91552941 12.215456 -19.628345 0 1586700 -19.628437 -19.628437 0.57570428 1.636452 -0.31267573 0.40333654 -19.628437 0 1586800 -19.62844 -19.62844 0.055577648 0.048032543 0.063959131 0.054741271 -19.62844 0 1586900 -19.62844 -19.62844 0.020894862 -0.0092270132 -0.034321589 0.10623319 -19.62844 0 1587000 -19.62844 -19.62844 9.1122033e-05 0.0071208379 -0.0027025441 -0.0041449277 -19.62844 0 1587100 -19.62844 -19.62844 0.00015018665 0.0010493074 0.00084105965 -0.0014398071 -19.62844 0 1587200 -19.62844 -19.62844 5.811342e-05 3.2136962e-05 0.00012112398 2.1079319e-05 -19.62844 0 1587297 -19.62844 -19.62844 -3.2024634e-07 9.2442667e-07 -4.7180837e-07 -1.4133573e-06 -19.62844 0 Loop time of 9.69459 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6283445661 -19.6284401673 -19.6284401673 Force two-norm initial, final = 0.0527419 7.46725e-09 Force max component initial, final = 0.0514015 5.94727e-09 Final line search alpha, max atom move = 1 5.94727e-09 Iterations, force evaluations = 650 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4676 | 9.4676 | 9.4676 | 0.0 | 97.66 Neigh | 0.023178 | 0.023178 | 0.023178 | 0.0 | 0.24 Comm | 0.054078 | 0.054078 | 0.054078 | 0.0 | 0.56 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.01 Other | | 0.1488 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134305 ave 134305 max 134305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134305 Ave neighs/atom = 1157.8 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 : 1587297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587297 -19.626933 -19.626933 1.95248 -0.64783517 0.44911 6.0561652 -19.626933 0 1587300 -19.626934 -19.626934 1.487887 0.82704407 0.65024156 2.9863754 -19.626934 0 1587400 -19.62696 -19.62696 0.078680973 0.046738387 0.15850737 0.030797159 -19.62696 0 1587500 -19.62696 -19.62696 0.042956089 0.07034711 -0.057906891 0.11642805 -19.62696 0 1587600 -19.626961 -19.626961 0.086969946 0.10327403 0.13682118 0.020814631 -19.626961 0 1587700 -19.626961 -19.626961 -0.044966203 -0.13838589 0.00268868 0.00079859542 -19.626961 0 1587800 -19.626962 -19.626962 0.008631954 0.0062772569 0.011972338 0.0076462673 -19.626962 0 1587900 -19.626962 -19.626962 0.0028443357 0.0017382853 0.0031386019 0.0036561199 -19.626962 0 1588000 -19.626962 -19.626962 -7.0913679e-05 -0.0001267966 -0.00017055947 8.4615041e-05 -19.626962 0 1588012 -19.626962 -19.626962 1.786739e-05 1.6966304e-05 1.680939e-05 1.9826476e-05 -19.626962 0 Loop time of 10.6743 on 1 procs for 715 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 = -19.626932696 -19.6269615022 -19.6269615022 Force two-norm initial, final = 0.0262113 4.70052e-07 Force max component initial, final = 0.0254873 8.40365e-08 Final line search alpha, max atom move = 0.5 4.20182e-08 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.435 | 10.435 | 10.435 | 0.0 | 97.76 Neigh | 0.015196 | 0.015196 | 0.015196 | 0.0 | 0.14 Comm | 0.058711 | 0.058711 | 0.058711 | 0.0 | 0.55 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.01 Other | | 0.1642 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134285 ave 134285 max 134285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134285 Ave neighs/atom = 1157.63 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 : 1588012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588012 -19.626982 -19.626982 -0.017488683 0.035828202 -0.0091151925 -0.079179057 -19.626982 0 1588100 -19.626989 -19.626989 -0.13896833 -0.11452195 -0.21730913 -0.085073895 -19.626989 0 1588200 -19.626989 -19.626989 -0.035237316 -0.033992253 -0.078337431 0.0066177367 -19.626989 0 1588300 -19.626989 -19.626989 -0.014530131 -0.016655752 -0.016793258 -0.010141383 -19.626989 0 1588400 -19.626989 -19.626989 -0.0044394591 -0.000303052 -0.0063534793 -0.0066618459 -19.626989 0 1588500 -19.626989 -19.626989 0.0017916427 0.00093350673 0.0043930864 4.8334958e-05 -19.626989 0 1588600 -19.626989 -19.626989 0.00017459493 -0.00042315379 0.00050335285 0.00044358574 -19.626989 0 1588700 -19.626989 -19.626989 -0.00036391157 -0.0003420969 -0.00044153475 -0.00030810306 -19.626989 0 1588800 -19.626989 -19.626989 -0.00049474278 -0.00028500092 -0.00062305239 -0.00057617502 -19.626989 0 1588900 -19.626989 -19.626989 2.6079759e-07 1.8503915e-07 5.5037393e-07 4.6979684e-08 -19.626989 0 1588955 -19.626989 -19.626989 7.1638843e-08 -2.4408576e-07 2.3608924e-07 2.2291305e-07 -19.626989 0 Loop time of 14.0265 on 1 procs for 943 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6269818281 -19.6269888879 -19.6269888879 Force two-norm initial, final = 0.00253204 1.71228e-09 Force max component initial, final = 0.000905298 1.0273e-09 Final line search alpha, max atom move = 1 1.0273e-09 Iterations, force evaluations = 943 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.732 | 13.732 | 13.732 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077173 | 0.077173 | 0.077173 | 0.0 | 0.55 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.01 Other | | 0.2162 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134301 ave 134301 max 134301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134301 Ave neighs/atom = 1157.77 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 : 1588955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588955 -19.628493 -19.628493 -1.9014843 0.7246902 -0.43532964 -5.9938135 -19.628493 0 1589000 -19.62852 -19.62852 0.20405367 0.16519004 -0.058747009 0.50571798 -19.62852 0 1589100 -19.628522 -19.628522 -0.25799214 -0.11656502 -0.2834339 -0.3739775 -19.628522 0 1589200 -19.628522 -19.628522 -0.078899207 -0.074361541 0.014307509 -0.17664359 -19.628522 0 1589300 -19.628522 -19.628522 -0.090126996 -0.081427195 -0.053552316 -0.13540148 -19.628522 0 1589400 -19.628522 -19.628522 -0.0044917492 0.014877335 0.0062769335 -0.034629516 -19.628522 0 1589500 -19.628523 -19.628523 0.012523067 -0.0069572232 0.058743432 -0.014217009 -19.628523 0 1589600 -19.628523 -19.628523 -0.015752718 -0.034168109 -0.011790795 -0.0012992502 -19.628523 0 1589700 -19.628523 -19.628523 -0.0028560728 -0.0006941433 -0.0042890517 -0.0035850234 -19.628523 0 1589800 -19.628523 -19.628523 0.0016470555 1.8751805e-06 0.0014252622 0.0035140292 -19.628523 0 1589900 -19.628523 -19.628523 -4.788283e-06 -5.6199749e-06 2.0035393e-06 -1.0748413e-05 -19.628523 0 1590000 -19.628523 -19.628523 -8.0701945e-08 -1.3835058e-07 -2.4801184e-07 1.4425658e-07 -19.628523 0 1590012 -19.628523 -19.628523 2.2644838e-10 -2.8189323e-09 5.6929727e-09 -2.1946953e-09 -19.628523 0 Loop time of 15.7627 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6284931017 -19.628522535 -19.628522535 Force two-norm initial, final = 0.0259734 9.03013e-10 Force max component initial, final = 0.0252266 1.82637e-10 Final line search alpha, max atom move = 0.5 9.13186e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.408 | 15.408 | 15.408 | 0.0 | 97.75 Neigh | 0.022536 | 0.022536 | 0.022536 | 0.0 | 0.14 Comm | 0.08728 | 0.08728 | 0.08728 | 0.0 | 0.55 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.01 Other | | 0.2429 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134304 ave 134304 max 134304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134304 Ave neighs/atom = 1157.79 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 : 1590012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590012 -19.631479 -19.631479 -3.7557544 1.3456336 -0.86141292 -11.751484 -19.631479 0 1590100 -19.631573 -19.631573 -0.14224511 -0.33002756 -0.37538364 0.27867587 -19.631573 0 1590200 -19.631574 -19.631574 -0.0050267189 -0.012254713 -0.00018100667 -0.0026444368 -19.631574 0 1590300 -19.631574 -19.631574 -0.014366935 -0.0070748488 -0.023388745 -0.012637211 -19.631574 0 1590400 -19.631574 -19.631574 0.000873387 0.0083724874 0.0038837867 -0.0096361131 -19.631574 0 1590486 -19.631574 -19.631574 -7.41773e-05 -4.0161597e-05 -8.7538193e-05 -9.4832109e-05 -19.631574 0 Loop time of 7.18451 on 1 procs for 474 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6314790216 -19.6315737581 -19.6315737581 Force two-norm initial, final = 0.0507185 9.14037e-07 Force max component initial, final = 0.0494559 3.991e-07 Final line search alpha, max atom move = 0.5 1.9955e-07 Iterations, force evaluations = 474 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0066 | 7.0066 | 7.0066 | 0.0 | 97.52 Neigh | 0.026773 | 0.026773 | 0.026773 | 0.0 | 0.37 Comm | 0.041077 | 0.041077 | 0.041077 | 0.0 | 0.57 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.01 Other | | 0.1094 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134336 ave 134336 max 134336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134336 Ave neighs/atom = 1158.07 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 : 1590486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590486 -19.635958 -19.635958 -5.5726643 1.9246211 -1.2915422 -17.351072 -19.635958 0 1590500 -19.63613 -19.63613 -0.61239714 -0.39921183 -0.93280743 -0.50517218 -19.63613 0 1590600 -19.636159 -19.636159 0.065058935 0.36018693 0.054800784 -0.21981091 -19.636159 0 1590700 -19.636159 -19.636159 0.024997496 -0.039785909 0.049406013 0.065372386 -19.636159 0 1590800 -19.63616 -19.63616 0.0061370054 0.039972788 -0.021988317 0.00042654529 -19.63616 0 1590900 -19.63616 -19.63616 0.0042321927 0.0074580829 0.0045303576 0.0007081375 -19.63616 0 1591000 -19.63616 -19.63616 0.0026700002 0.0051442269 0.0027029119 0.00016286178 -19.63616 0 1591100 -19.63616 -19.63616 0.0049794267 0.0089573975 0.004732362 0.0012485208 -19.63616 0 1591200 -19.63616 -19.63616 -0.00033164909 0.00037904522 0.00029198068 -0.0016659732 -19.63616 0 1591300 -19.63616 -19.63616 0.00086041878 0.00066142318 0.00072746335 0.0011923698 -19.63616 0 1591400 -19.63616 -19.63616 -0.00046536809 -0.0011214227 -0.00098419105 0.00070950944 -19.63616 0 1591500 -19.63616 -19.63616 -0.0003543335 -0.00016384817 -0.00015393398 -0.00074521836 -19.63616 0 1591600 -19.63616 -19.63616 2.6372444e-05 0.00011206723 3.8694048e-05 -7.1643944e-05 -19.63616 0 1591700 -19.63616 -19.63616 -7.6837861e-06 2.1035127e-05 1.1639301e-06 -4.5250416e-05 -19.63616 0 1591800 -19.63616 -19.63616 -9.6801661e-07 -4.2211939e-07 -3.8966501e-07 -2.0922654e-06 -19.63616 0 1591900 -19.63616 -19.63616 -6.2341725e-10 -5.3562593e-09 -2.6074554e-09 6.093463e-09 -19.63616 0 1592000 -19.63616 -19.63616 3.6042583e-08 5.5429551e-08 1.9217905e-08 3.3480293e-08 -19.63616 0 1592041 -19.63616 -19.63616 1.4918698e-08 2.5006369e-08 1.7939286e-08 1.8104393e-09 -19.63616 0 Loop time of 23.2077 on 1 procs for 1555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6359584343 -19.6361596622 -19.6361596622 Force two-norm initial, final = 0.0748082 1.3037e-10 Force max component initial, final = 0.0730114 1.05199e-10 Final line search alpha, max atom move = 1 1.05199e-10 Iterations, force evaluations = 1555 3105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.682 | 22.682 | 22.682 | 0.0 | 97.73 Neigh | 0.03795 | 0.03795 | 0.03795 | 0.0 | 0.16 Comm | 0.12836 | 0.12836 | 0.12836 | 0.0 | 0.55 Output | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.00 Modify | 0.0016844 | 0.0016844 | 0.0016844 | 0.0 | 0.01 Other | | 0.3575 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134321 ave 134321 max 134321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134321 Ave neighs/atom = 1157.94 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 : 1592041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592041 -19.641947 -19.641947 -7.3061458 2.4160578 -1.7037963 -22.630699 -19.641947 0 1592100 -19.642273 -19.642273 -1.9259257 -0.63786223 -6.0485196 0.90860464 -19.642273 0 1592200 -19.642286 -19.642286 0.14650079 0.25298164 0.12025513 0.066265592 -19.642286 0 1592300 -19.642287 -19.642287 0.11891144 0.036629621 0.19701463 0.12309007 -19.642287 0 1592400 -19.64229 -19.64229 0.054037709 -0.032293834 0.024073824 0.17033314 -19.64229 0 1592500 -19.642292 -19.642292 0.002966442 0.0023098823 -0.0049958949 0.011585339 -19.642292 0 1592600 -19.642292 -19.642292 -0.0026345419 -0.0032763267 -0.001856687 -0.0027706121 -19.642292 0 1592700 -19.642292 -19.642292 -0.00059473298 -0.00058401141 0.000530059 -0.0017302465 -19.642292 0 1592800 -19.642292 -19.642292 -0.00044735193 -0.00068162418 -0.00058584675 -7.4584851e-05 -19.642292 0 1592900 -19.642292 -19.642292 -0.0017940473 -0.0014581493 -0.00085639316 -0.0030675996 -19.642292 0 1593000 -19.642292 -19.642292 -1.3887333e-06 3.2450229e-06 1.1284217e-06 -8.5396445e-06 -19.642292 0 1593100 -19.642292 -19.642292 -1.5682037e-06 -1.4026939e-06 -1.6754031e-06 -1.6265142e-06 -19.642292 0 1593156 -19.642292 -19.642292 -1.9725765e-08 -1.6535078e-07 1.9716316e-07 -9.0989669e-08 -19.642292 0 Loop time of 16.6685 on 1 procs for 1115 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6419468413 -19.6422917726 -19.6422917726 Force two-norm initial, final = 0.0975117 1.17795e-09 Force max component initial, final = 0.0952075 8.29263e-10 Final line search alpha, max atom move = 1 8.29263e-10 Iterations, force evaluations = 1115 2227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.266 | 16.266 | 16.266 | 0.0 | 97.59 Neigh | 0.051377 | 0.051377 | 0.051377 | 0.0 | 0.31 Comm | 0.093211 | 0.093211 | 0.093211 | 0.0 | 0.56 Output | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.00 Modify | 0.0011714 | 0.0011714 | 0.0011714 | 0.0 | 0.01 Other | | 0.2563 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134397 ave 134397 max 134397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134397 Ave neighs/atom = 1158.59 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 : 1593156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593156 -19.649431 -19.649431 -8.9461874 2.7992621 -2.1065993 -27.531225 -19.649431 0 1593200 -19.649915 -19.649915 1.0320452 1.983317 0.17204823 0.94077033 -19.649915 0 1593300 -19.649945 -19.649945 -0.15288425 -0.17403402 0.5054231 -0.79004182 -19.649945 0 1593400 -19.649947 -19.649947 0.078813335 -0.079157596 0.011896359 0.30370124 -19.649947 0 1593500 -19.649948 -19.649948 -0.19520089 -0.13553809 -0.1302001 -0.31986447 -19.649948 0 1593600 -19.649949 -19.649949 0.082915226 0.034210908 0.11696081 0.097573961 -19.649949 0 1593700 -19.649949 -19.649949 0.0005514425 -0.0014595899 -0.00020610917 0.0033200265 -19.649949 0 1593800 -19.649949 -19.649949 0.00591447 0.0092139756 0.0045851416 0.0039442927 -19.649949 0 1593900 -19.649949 -19.649949 -0.00096816034 -0.0022875198 -6.4649959e-05 -0.00055231127 -19.649949 0 1594000 -19.649949 -19.649949 0.00038101081 0.00047694756 0.0013337392 -0.00066765435 -19.649949 0 1594100 -19.649949 -19.649949 1.8110112e-05 4.0851435e-05 -6.7494185e-05 8.0973087e-05 -19.649949 0 1594200 -19.649949 -19.649949 -8.3284436e-07 -4.0118517e-07 -1.1278874e-06 -9.6946049e-07 -19.649949 0 1594213 -19.649949 -19.649949 2.5398841e-09 -7.2202133e-09 7.9868033e-09 6.8530623e-09 -19.649949 0 Loop time of 15.898 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6494307916 -19.6499486143 -19.6499486143 Force two-norm initial, final = 0.118558 3.52827e-09 Force max component initial, final = 0.115792 7.02317e-10 Final line search alpha, max atom move = 0.5 3.51159e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.448 | 15.448 | 15.448 | 0.0 | 97.17 Neigh | 0.11277 | 0.11277 | 0.11277 | 0.0 | 0.71 Comm | 0.091676 | 0.091676 | 0.091676 | 0.0 | 0.58 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.01 Other | | 0.2438 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134471 ave 134471 max 134471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134471 Ave neighs/atom = 1159.23 Neighbor list builds = 59 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1594213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594213 -19.658331 -19.658331 -10.417697 3.0539953 -2.4766568 -31.830431 -19.658331 0 1594300 -19.659027 -19.659027 -4.2050173 0.07702027 -7.9932206 -4.6988516 -19.659027 0 1594400 -19.659034 -19.659034 -0.04169686 -0.11720168 -0.091385014 0.083496114 -19.659034 0 1594500 -19.659034 -19.659034 0.081231161 0.08183621 0.10368267 0.058174601 -19.659034 0 1594600 -19.659034 -19.659034 -0.001270396 -0.0032893884 -0.0024354051 0.0019136055 -19.659034 0 1594700 -19.659034 -19.659034 0.0035299436 0.0035483049 0.0038261941 0.0032153318 -19.659034 0 1594800 -19.659034 -19.659034 -0.00051817285 0.0029212163 0.0013834079 -0.0058591427 -19.659034 0 1594900 -19.659034 -19.659034 -0.0012900923 -0.0017041337 -0.0015122028 -0.00065394053 -19.659034 0 1595000 -19.659034 -19.659034 7.7770599e-05 0.00011849097 5.129868e-05 6.3522143e-05 -19.659034 0 1595100 -19.659034 -19.659034 1.4302336e-06 1.6493629e-06 1.0380989e-06 1.603239e-06 -19.659034 0 1595138 -19.659034 -19.659034 1.6622194e-08 -1.138791e-07 -8.4367714e-08 2.4811339e-07 -19.659034 0 Loop time of 13.9089 on 1 procs for 925 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6583305446 -19.6590336094 -19.6590336094 Force two-norm initial, final = 0.136989 1.287e-09 Force max component initial, final = 0.133829 1.0432e-09 Final line search alpha, max atom move = 1 1.0432e-09 Iterations, force evaluations = 925 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.517 | 13.517 | 13.517 | 0.0 | 97.18 Neigh | 0.098506 | 0.098506 | 0.098506 | 0.0 | 0.71 Comm | 0.079817 | 0.079817 | 0.079817 | 0.0 | 0.57 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0010035 | 0.0010035 | 0.0010035 | 0.0 | 0.01 Other | | 0.2126 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134617 ave 134617 max 134617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134617 Ave neighs/atom = 1160.49 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 : 1595138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595138 -19.668436 -19.668436 -11.580307 3.0981827 -2.7779206 -35.061184 -19.668436 0 1595200 -19.669283 -19.669283 -0.27866747 -0.32255974 -0.62200404 0.10856137 -19.669283 0 1595300 -19.669304 -19.669304 0.0015326281 0.13123625 -0.10423992 -0.022398443 -19.669304 0 1595400 -19.669304 -19.669304 -0.0031009599 0.0033473051 0.0047622906 -0.017412475 -19.669304 0 1595500 -19.669304 -19.669304 0.013694498 0.014561011 0.017721253 0.0088012291 -19.669304 0 1595600 -19.669304 -19.669304 0.0034125894 0.0032097176 0.0032836861 0.0037443644 -19.669304 0 1595700 -19.669304 -19.669304 -0.0037182319 -0.0032116555 -0.0067356532 -0.0012073871 -19.669304 0 1595800 -19.669304 -19.669304 0.00028091012 0.00057116333 -0.0010512475 0.0013228146 -19.669304 0 1595850 -19.669304 -19.669304 -9.8755792e-06 -7.3832085e-06 -3.6282017e-06 -1.8615327e-05 -19.669304 0 Loop time of 10.7069 on 1 procs for 712 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 = -19.6684363924 -19.6693044904 -19.6693044904 Force two-norm initial, final = 0.150789 1.05648e-06 Force max component initial, final = 0.147356 2.42143e-07 Final line search alpha, max atom move = 0.5 1.21071e-07 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.408 | 10.408 | 10.408 | 0.0 | 97.21 Neigh | 0.072757 | 0.072757 | 0.072757 | 0.0 | 0.68 Comm | 0.061427 | 0.061427 | 0.061427 | 0.0 | 0.57 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.01 Other | | 0.1637 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134546 ave 134546 max 134546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134546 Ave neighs/atom = 1159.88 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 : 1595850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595850 -19.679303 -19.679303 -12.172154 2.9961361 -2.9477915 -36.564808 -19.679303 0 1595900 -19.68021 -19.68021 -1.0845317 -2.3474649 0.228199 -1.1343293 -19.68021 0 1596000 -19.680262 -19.680262 -0.06005366 -0.022410981 -0.077977846 -0.079772154 -19.680262 0 1596100 -19.680263 -19.680263 -0.014514262 -0.048621105 -0.10362844 0.10870676 -19.680263 0 1596200 -19.680263 -19.680263 -0.0029083293 0.0034341512 -0.0072644713 -0.0048946677 -19.680263 0 1596300 -19.680263 -19.680263 -4.4859205e-05 6.8691601e-05 -0.00036702485 0.00016375563 -19.680263 0 1596400 -19.680263 -19.680263 4.6287733e-06 1.7469727e-06 7.066733e-06 5.0726141e-06 -19.680263 0 1596420 -19.680263 -19.680263 -5.4991528e-06 -1.6216707e-07 -1.2511491e-05 -3.8238e-06 -19.680263 0 Loop time of 8.63123 on 1 procs for 570 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6793034474 -19.6802628551 -19.6802628551 Force two-norm initial, final = 0.157174 5.50462e-08 Force max component initial, final = 0.153611 5.25424e-08 Final line search alpha, max atom move = 1 5.25424e-08 Iterations, force evaluations = 570 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3248 | 8.3248 | 8.3248 | 0.0 | 96.45 Neigh | 0.12118 | 0.12118 | 0.12118 | 0.0 | 1.40 Comm | 0.053018 | 0.053018 | 0.053018 | 0.0 | 0.61 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.01 Other | | 0.1314 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134650 ave 134650 max 134650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134650 Ave neighs/atom = 1160.78 Neighbor list builds = 63 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596420 -19.690117 -19.690117 -11.827656 2.6405415 -2.8654982 -35.258013 -19.690117 0 1596500 -19.691015 -19.691015 -0.45812663 0.51260717 -1.816484 -0.070503032 -19.691015 0 1596600 -19.691022 -19.691022 -0.082192856 0.024440289 -0.39208132 0.12106246 -19.691022 0 1596700 -19.691024 -19.691024 -0.064604177 -0.079927063 -0.1513987 0.037513233 -19.691024 0 1596800 -19.691025 -19.691025 0.33344064 -0.12157223 0.68460715 0.43728701 -19.691025 0 1596900 -19.691025 -19.691025 0.0027260951 -0.0013078333 0.0063800308 0.0031060877 -19.691025 0 1597000 -19.691025 -19.691025 0.00012107241 0.00028914654 0.00010314918 -2.9078489e-05 -19.691025 0 1597100 -19.691025 -19.691025 0.0003800215 0.00090556598 -0.00058430882 0.00081880733 -19.691025 0 1597129 -19.691025 -19.691025 1.9527887e-06 3.6656824e-05 -2.6006805e-05 -4.7916528e-06 -19.691025 0 Loop time of 10.7111 on 1 procs for 709 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 = -19.6901170244 -19.691025366 -19.691025366 Force two-norm initial, final = 0.151489 8.57876e-07 Force max component initial, final = 0.148057 1.82438e-07 Final line search alpha, max atom move = 0.5 9.12191e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.388 | 10.388 | 10.388 | 0.0 | 96.99 Neigh | 0.095293 | 0.095293 | 0.095293 | 0.0 | 0.89 Comm | 0.062954 | 0.062954 | 0.062954 | 0.0 | 0.59 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.01 Other | | 0.1634 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134756 ave 134756 max 134756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134756 Ave neighs/atom = 1161.69 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597129 -19.699588 -19.699588 -10.170209 1.9855107 -2.4324338 -30.063703 -19.699588 0 1597200 -19.700234 -19.700234 -0.16635828 0.62792813 -0.20677466 -0.92022829 -19.700234 0 1597300 -19.700263 -19.700263 0.073059835 0.0017858699 0.14127937 0.076114266 -19.700263 0 1597400 -19.700263 -19.700263 0.00012664174 -0.026067756 -0.014312368 0.04076005 -19.700263 0 1597500 -19.700264 -19.700264 -0.0028974136 -0.0075403377 0.017068499 -0.018220402 -19.700264 0 1597600 -19.700264 -19.700264 -0.0013072078 -0.04372752 0.02594168 0.013864216 -19.700264 0 1597700 -19.700264 -19.700264 0.0028029227 0.0060152572 0.017249349 -0.014855838 -19.700264 0 1597800 -19.700264 -19.700264 0.0020658643 0.0074773902 -0.010391735 0.0091119381 -19.700264 0 1597900 -19.700264 -19.700264 0.0033388838 -0.0016667529 0.0094415897 0.0022418146 -19.700264 0 1598000 -19.700264 -19.700264 8.6974901e-05 -0.00062856325 0.00022377118 0.00066571677 -19.700264 0 1598100 -19.700264 -19.700264 -2.6364066e-06 6.58218e-06 -8.2594793e-06 -6.2319205e-06 -19.700264 0 1598200 -19.700264 -19.700264 7.1451784e-07 7.362841e-07 6.3913371e-07 7.681357e-07 -19.700264 0 1598300 -19.700264 -19.700264 1.2939155e-08 -3.6796995e-08 -7.3763778e-08 1.4937824e-07 -19.700264 0 1598400 -19.700264 -19.700264 -4.0328983e-10 -7.0873412e-10 -1.161012e-09 6.5987666e-10 -19.700264 0 1598413 -19.700264 -19.700264 -4.2367118e-09 -3.5456722e-09 -3.4810624e-09 -5.6834007e-09 -19.700264 0 Loop time of 19.2928 on 1 procs for 1284 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6995880082 -19.7002636425 -19.7002636425 Force two-norm initial, final = 0.129126 3.20834e-11 Force max component initial, final = 0.126194 2.3858e-11 Final line search alpha, max atom move = 1 2.3858e-11 Iterations, force evaluations = 1284 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.775 | 18.775 | 18.775 | 0.0 | 97.32 Neigh | 0.11081 | 0.11081 | 0.11081 | 0.0 | 0.57 Comm | 0.11023 | 0.11023 | 0.11023 | 0.0 | 0.57 Output | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.00 Modify | 0.0014226 | 0.0014226 | 0.0014226 | 0.0 | 0.01 Other | | 0.2945 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134785 ave 134785 max 134785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134785 Ave neighs/atom = 1161.94 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598413 -19.70605 -19.70605 -6.8225222 1.0667666 -1.5250409 -20.009292 -19.70605 0 1598500 -19.706359 -19.706359 -0.13607735 0.065140465 0.47877184 -0.95214434 -19.706359 0 1598600 -19.706376 -19.706376 -0.32375648 -0.55358869 -0.60182229 0.18414154 -19.706376 0 1598700 -19.706378 -19.706378 0.090740708 0.21605387 0.11298891 -0.056820659 -19.706378 0 1598800 -19.706379 -19.706379 0.036275112 0.066019939 -0.013523607 0.056329004 -19.706379 0 1598900 -19.70638 -19.70638 -0.042960094 -0.059565495 -0.026748761 -0.042566027 -19.70638 0 1599000 -19.70638 -19.70638 0.0031463353 0.018464169 0.0085452936 -0.017570456 -19.70638 0 1599100 -19.70638 -19.70638 0.00065020665 0.00047939379 0.00017493143 0.0012962947 -19.70638 0 1599200 -19.70638 -19.70638 0.0016648682 0.0019806175 -0.0024459595 0.0054599465 -19.70638 0 1599300 -19.70638 -19.70638 0.00017814697 8.8072241e-05 4.1252416e-05 0.00040511624 -19.70638 0 1599355 -19.70638 -19.70638 -2.0586237e-05 -1.8677447e-05 -2.1365162e-05 -2.1716103e-05 -19.70638 0 Loop time of 14.1871 on 1 procs for 942 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7060502713 -19.7063796734 -19.7063796734 Force two-norm initial, final = 0.0860076 1.80444e-07 Force max component initial, final = 0.0839617 9.11284e-08 Final line search alpha, max atom move = 1 9.11284e-08 Iterations, force evaluations = 942 1883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.804 | 13.804 | 13.804 | 0.0 | 97.30 Neigh | 0.084242 | 0.084242 | 0.084242 | 0.0 | 0.59 Comm | 0.081158 | 0.081158 | 0.081158 | 0.0 | 0.57 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.01 Other | | 0.2159 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134828 ave 134828 max 134828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134828 Ave neighs/atom = 1162.31 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 : 1599355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599355 -19.707962 -19.707962 -1.8867747 -0.042719621 -0.18721097 -5.4303935 -19.707962 0 1599400 -19.70804 -19.70804 -0.056756456 -0.35924738 0.26615031 -0.077172299 -19.70804 0 1599500 -19.708045 -19.708045 -0.13961017 -0.081033646 -0.14372274 -0.19407412 -19.708045 0 1599600 -19.708045 -19.708045 -0.029732121 -0.086891272 0.035846379 -0.038151469 -19.708045 0 1599700 -19.708045 -19.708045 -0.031222354 -0.026629987 -0.039086793 -0.027950283 -19.708045 0 1599800 -19.708045 -19.708045 0.035192341 0.026907219 0.046476641 0.032193164 -19.708045 0 1599900 -19.708046 -19.708046 0.030182675 0.014115854 0.029986907 0.046445263 -19.708046 0 1600000 -19.708046 -19.708046 -0.0032868118 -0.0087095624 -0.015259023 0.01410815 -19.708046 0 1600100 -19.708046 -19.708046 -0.02134083 -0.021200661 -0.014984329 -0.027837499 -19.708046 0 1600200 -19.708046 -19.708046 -0.0086394887 -0.010264854 -0.009737997 -0.0059156147 -19.708046 0 1600300 -19.708046 -19.708046 -0.00028408213 0.00093222137 -0.00024436319 -0.0015401046 -19.708046 0 1600400 -19.708046 -19.708046 -4.4719487e-05 -5.4662557e-05 0.00031054568 -0.00039004158 -19.708046 0 1600417 -19.708046 -19.708046 2.9442563e-07 -2.5695839e-05 1.8680341e-05 7.8987753e-06 -19.708046 0 Loop time of 15.9156 on 1 procs for 1062 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 = -19.7079616317 -19.7080456031 -19.7080456031 Force two-norm initial, final = 0.0244045 4.31483e-07 Force max component initial, final = 0.0227817 1.24594e-07 Final line search alpha, max atom move = 0.5 6.22971e-08 Iterations, force evaluations = 1062 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.547 | 15.547 | 15.547 | 0.0 | 97.68 Neigh | 0.034237 | 0.034237 | 0.034237 | 0.0 | 0.22 Comm | 0.088488 | 0.088488 | 0.088488 | 0.0 | 0.56 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.01 Other | | 0.2443 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134806 ave 134806 max 134806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134806 Ave neighs/atom = 1162.12 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 : 1600417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600417 -19.704741 -19.704741 3.8463945 -1.1609074 1.3926609 11.30743 -19.704741 0 1600500 -19.70488 -19.70488 -0.11189965 0.027185189 -0.090878899 -0.27200524 -19.70488 0 1600600 -19.704883 -19.704883 0.018630169 0.095789417 -0.05897776 0.019078851 -19.704883 0 1600700 -19.704883 -19.704883 0.052284828 -0.05955567 0.090456842 0.12595331 -19.704883 0 1600800 -19.704884 -19.704884 -0.067276844 -0.035684102 -0.11415642 -0.051990011 -19.704884 0 1600900 -19.704884 -19.704884 -0.034441184 -0.042571222 -0.010195362 -0.050556967 -19.704884 0 1601000 -19.704884 -19.704884 -0.011677758 -0.043272122 0.016508395 -0.0082695469 -19.704884 0 1601100 -19.704884 -19.704884 -0.0027293681 -0.0019248696 -0.0052961683 -0.00096706627 -19.704884 0 1601200 -19.704884 -19.704884 0.00014669081 0.00029128016 0.00045539328 -0.00030660102 -19.704884 0 1601300 -19.704884 -19.704884 -0.0022145649 -0.0037844389 -0.0028991786 3.9922696e-05 -19.704884 0 1601400 -19.704884 -19.704884 -0.002125431 0.00041522021 -0.0041658748 -0.0026256384 -19.704884 0 1601500 -19.704884 -19.704884 -0.00023582693 -0.00020325246 -0.00042496077 -7.9267566e-05 -19.704884 0 1601600 -19.704884 -19.704884 -0.00031294424 -0.00043826292 -0.0003747103 -0.0001258595 -19.704884 0 1601700 -19.704884 -19.704884 -0.00013028295 -0.00020307529 -7.4026855e-05 -0.00011374671 -19.704884 0 1601800 -19.704884 -19.704884 -2.6590081e-05 -2.6899989e-05 -1.5558516e-05 -3.7311739e-05 -19.704884 0 1601825 -19.704884 -19.704884 -4.3813784e-08 -3.9645836e-08 -3.5821825e-08 -5.5973691e-08 -19.704884 0 Loop time of 21.0551 on 1 procs for 1408 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 = -19.7047411907 -19.7048837547 -19.7048837547 Force two-norm initial, final = 0.0495029 1.29068e-08 Force max component initial, final = 0.0474344 2.58734e-09 Final line search alpha, max atom move = 0.5 1.29367e-09 Iterations, force evaluations = 1408 2811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.588 | 20.588 | 20.588 | 0.0 | 97.78 Neigh | 0.026574 | 0.026574 | 0.026574 | 0.0 | 0.13 Comm | 0.11605 | 0.11605 | 0.11605 | 0.0 | 0.55 Output | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.00 Modify | 0.0015466 | 0.0015466 | 0.0015466 | 0.0 | 0.01 Other | | 0.3228 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134894 ave 134894 max 134894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134894 Ave neighs/atom = 1162.88 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 : 1601825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601825 -19.697221 -19.697221 8.9409501 -2.2643265 2.7433861 26.343791 -19.697221 0 1601900 -19.697684 -19.697684 -0.039979896 -0.081513678 0.16383773 -0.20226374 -19.697684 0 1602000 -19.697686 -19.697686 0.10944018 0.035460991 -0.10115492 0.39401448 -19.697686 0 1602100 -19.697687 -19.697687 0.010959406 0.14932589 0.046681769 -0.16312944 -19.697687 0 1602200 -19.69769 -19.69769 -0.0073437217 -0.012617267 -0.019928775 0.010514876 -19.69769 0 1602300 -19.69769 -19.69769 -0.023892809 -0.038101632 -0.040586184 0.0070093898 -19.69769 0 1602400 -19.69769 -19.69769 0.00031927092 0.027896028 -0.020506597 -0.0064316175 -19.69769 0 1602500 -19.69769 -19.69769 -0.0028492336 0.022548517 -0.018917758 -0.01217846 -19.69769 0 1602600 -19.69769 -19.69769 0.0019608143 0.0045316661 -0.0045636036 0.0059143805 -19.69769 0 1602700 -19.69769 -19.69769 -0.00076162065 0.0042078111 -0.0010436074 -0.0054490657 -19.69769 0 1602800 -19.69769 -19.69769 0.0012372882 -0.00074052402 -0.0036569415 0.0081093301 -19.69769 0 1602900 -19.69769 -19.69769 -1.2669615e-05 -0.00018663816 -0.0001675235 0.00031615282 -19.69769 0 1603000 -19.69769 -19.69769 0.0004397398 0.00061824988 0.00023183645 0.00046913308 -19.69769 0 1603100 -19.69769 -19.69769 5.7646278e-06 -4.569974e-05 6.1438181e-05 1.5554428e-06 -19.69769 0 1603200 -19.69769 -19.69769 -9.3204261e-05 -6.8763483e-05 -0.00012062768 -9.0221616e-05 -19.69769 0 1603233 -19.69769 -19.69769 -2.5638932e-09 -5.4942742e-09 -9.0407435e-08 8.8210029e-08 -19.69769 0 Loop time of 21.1371 on 1 procs for 1408 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 = -19.6972208315 -19.6976903461 -19.6976903461 Force two-norm initial, final = 0.113669 2.77616e-08 Force max component initial, final = 0.110524 5.37092e-09 Final line search alpha, max atom move = 0.5 2.68546e-09 Iterations, force evaluations = 1408 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.652 | 20.652 | 20.652 | 0.0 | 97.70 Neigh | 0.042672 | 0.042672 | 0.042672 | 0.0 | 0.20 Comm | 0.11688 | 0.11688 | 0.11688 | 0.0 | 0.55 Output | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.00 Modify | 0.0014725 | 0.0014725 | 0.0014725 | 0.0 | 0.01 Other | | 0.3239 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134871 ave 134871 max 134871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134871 Ave neighs/atom = 1162.68 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 : 1603233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603233 -19.68715 -19.68715 12.398327 -3.1628619 3.6281272 36.729715 -19.68715 0 1603300 -19.68795 -19.68795 0.23836059 0.32179797 0.33971014 0.05357366 -19.68795 0 1603400 -19.687974 -19.687974 -0.011097721 0.077678708 -0.062955771 -0.0480161 -19.687974 0 1603500 -19.687974 -19.687974 -0.017059029 -0.1187016 0.041988535 0.025535979 -19.687974 0 1603600 -19.687975 -19.687975 -0.025746683 -0.079901359 0.037875456 -0.035214146 -19.687975 0 1603700 -19.687975 -19.687975 -0.0071628893 -6.3700967e-06 -0.0087152952 -0.012767003 -19.687975 0 1603800 -19.687975 -19.687975 -0.011970243 -0.0072937681 -0.013910859 -0.014706103 -19.687975 0 1603900 -19.687975 -19.687975 -0.00052674161 3.2204568e-05 -0.0014887545 -0.00012367491 -19.687975 0 1604000 -19.687975 -19.687975 7.0247963e-05 -0.00016549225 0.00012091264 0.0002553235 -19.687975 0 1604100 -19.687975 -19.687975 3.8145327e-06 7.9519343e-05 1.4490358e-05 -8.2566103e-05 -19.687975 0 1604200 -19.687975 -19.687975 -8.2995921e-07 -7.8693798e-07 -1.6592861e-06 -4.3653555e-08 -19.687975 0 1604225 -19.687975 -19.687975 -1.606574e-07 -1.2646543e-07 -4.1390406e-07 5.839729e-08 -19.687975 0 Loop time of 14.8587 on 1 procs for 992 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6871500421 -19.6879746805 -19.6879746805 Force two-norm initial, final = 0.158211 2.4556e-09 Force max component initial, final = 0.154137 1.73745e-09 Final line search alpha, max atom move = 1 1.73745e-09 Iterations, force evaluations = 992 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.516 | 14.516 | 14.516 | 0.0 | 97.70 Neigh | 0.030889 | 0.030889 | 0.030889 | 0.0 | 0.21 Comm | 0.082592 | 0.082592 | 0.082592 | 0.0 | 0.56 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.01 Other | | 0.2276 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134771 ave 134771 max 134771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134771 Ave neighs/atom = 1161.82 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 : 1604225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604225 -19.676261 -19.676261 13.8733 -3.7776022 3.9314793 41.466022 -19.676261 0 1604300 -19.677255 -19.677255 -0.74985236 -1.0258649 -1.4639406 0.24024846 -19.677255 0 1604400 -19.677273 -19.677273 -0.028638827 0.00088903788 -0.072801734 -0.014003786 -19.677273 0 1604500 -19.677273 -19.677273 -0.00039606603 -0.0017093305 -7.4670902e-05 0.00059580332 -19.677273 0 1604600 -19.677273 -19.677273 0.00071392893 0.00068957777 0.00082436912 0.0006278399 -19.677273 0 1604700 -19.677273 -19.677273 1.5196616e-06 4.3103126e-05 -4.9542661e-05 1.0998519e-05 -19.677273 0 1604800 -19.677273 -19.677273 -2.3611629e-07 -3.1584647e-07 -1.6782916e-07 -2.2467323e-07 -19.677273 0 1604889 -19.677273 -19.677273 4.7533422e-08 3.3546368e-08 1.8932211e-08 9.0121688e-08 -19.677273 0 Loop time of 10.0338 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6762614116 -19.677272937 -19.677272937 Force two-norm initial, final = 0.178594 4.13211e-10 Force max component initial, final = 0.174075 3.78309e-10 Final line search alpha, max atom move = 1 3.78309e-10 Iterations, force evaluations = 664 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7061 | 9.7061 | 9.7061 | 0.0 | 96.73 Neigh | 0.11492 | 0.11492 | 0.11492 | 0.0 | 1.15 Comm | 0.05977 | 0.05977 | 0.05977 | 0.0 | 0.60 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.01 Other | | 0.1521 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134695 ave 134695 max 134695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134695 Ave neighs/atom = 1161.16 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604889 -19.665748 -19.665748 13.843774 -3.9775289 3.8127264 41.696126 -19.665748 0 1604900 -19.666525 -19.666525 -19.72862 -24.338774 -24.137358 -10.709729 -19.666525 0 1605000 -19.666746 -19.666746 -0.046550141 -0.036109011 -0.054563995 -0.048977416 -19.666746 0 1605100 -19.666749 -19.666749 -0.0026941685 0.0076553317 -0.024551533 0.0088136953 -19.666749 0 1605200 -19.666749 -19.666749 6.7267783e-05 -0.030527261 0.013277081 0.017451984 -19.666749 0 1605300 -19.666749 -19.666749 -0.00050652626 -0.00028748125 8.0142319e-05 -0.0013122399 -19.666749 0 1605400 -19.666749 -19.666749 9.0126619e-05 0.00014200527 0.00010187874 2.6495854e-05 -19.666749 0 1605500 -19.666749 -19.666749 -3.3144252e-05 -0.00013900142 -0.00011958785 0.00015915652 -19.666749 0 1605595 -19.666749 -19.666749 -6.2361888e-09 -2.8496945e-08 1.9659203e-08 -9.8708244e-09 -19.666749 0 Loop time of 10.6335 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6657479547 -19.6667487303 -19.6667487303 Force two-norm initial, final = 0.179592 1.44799e-08 Force max component initial, final = 0.175112 2.82211e-09 Final line search alpha, max atom move = 0.5 1.41106e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.344 | 10.344 | 10.344 | 0.0 | 97.28 Neigh | 0.064802 | 0.064802 | 0.064802 | 0.0 | 0.61 Comm | 0.061132 | 0.061132 | 0.061132 | 0.0 | 0.57 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.00 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.01 Other | | 0.1625 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134591 ave 134591 max 134591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134591 Ave neighs/atom = 1160.27 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605595 -19.673016 -19.673016 -7.7100748 -1.3483877 1.1786729 -22.96051 -19.673016 0 1605600 -19.673253 -19.673253 0.8756543 6.0254577 5.3888477 -8.7873425 -19.673253 0 1605700 -19.673375 -19.673375 0.23652842 0.24707349 0.22996255 0.23254922 -19.673375 0 1605800 -19.673376 -19.673376 -0.0043869629 -0.023221424 -0.0088374864 0.018898022 -19.673376 0 1605900 -19.673376 -19.673376 -0.0012259706 0.0048366639 -0.010316129 0.001801553 -19.673376 0 1606000 -19.673376 -19.673376 0.0046535583 0.004657177 0.0051510329 0.0041524649 -19.673376 0 1606100 -19.673376 -19.673376 0.0013842291 0.0018865089 0.0016764737 0.00058970472 -19.673376 0 1606200 -19.673376 -19.673376 0.00094816741 0.00070964597 0.00027503041 0.0018598259 -19.673376 0 1606300 -19.673376 -19.673376 0.0014122721 0.0014155255 0.00046736835 0.0023539224 -19.673376 0 1606400 -19.673376 -19.673376 0.001105061 0.0049076871 0.00063140437 -0.0022239086 -19.673376 0 1606500 -19.673376 -19.673376 0.0002914607 -0.00011651793 -0.00029212994 0.00128303 -19.673376 0 1606576 -19.673376 -19.673376 9.0608496e-05 5.7442457e-05 8.5235231e-05 0.0001291478 -19.673376 0 Loop time of 14.7311 on 1 procs for 981 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6730161652 -19.6733758538 -19.6733758538 Force two-norm initial, final = 0.0983611 1.09632e-06 Force max component initial, final = 0.0964683 5.42626e-07 Final line search alpha, max atom move = 1 5.42626e-07 Iterations, force evaluations = 981 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.364 | 14.364 | 14.364 | 0.0 | 97.51 Neigh | 0.057065 | 0.057065 | 0.057065 | 0.0 | 0.39 Comm | 0.083086 | 0.083086 | 0.083086 | 0.0 | 0.56 Output | 0.00036621 | 0.00036621 | 0.00036621 | 0.0 | 0.00 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.01 Other | | 0.2252 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134658 ave 134658 max 134658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134658 Ave neighs/atom = 1160.84 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 : 1606576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606576 -19.663043 -19.663043 12.477336 -4.3053528 4.1451891 37.592172 -19.663043 0 1606600 -19.663762 -19.663762 -0.56185056 -2.3535522 -0.090830203 0.75883072 -19.663762 0 1606700 -19.66386 -19.66386 0.51904779 1.2403153 0.011223143 0.30560495 -19.66386 0 1606800 -19.663861 -19.663861 0.032946396 0.082761457 -0.00084348116 0.016921213 -19.663861 0 1606900 -19.663862 -19.663862 0.10780163 0.096493165 0.15451304 0.072398689 -19.663862 0 1607000 -19.663862 -19.663862 0.024306027 0.0027870547 0.037565136 0.032565891 -19.663862 0 1607100 -19.663862 -19.663862 0.054429442 -0.0058729045 0.10290156 0.066259666 -19.663862 0 1607200 -19.663862 -19.663862 0.0494116 0.012828708 0.087250426 0.048155666 -19.663862 0 1607300 -19.663862 -19.663862 -0.0052586361 -0.015259643 0.0026519188 -0.0031681845 -19.663862 0 1607400 -19.663862 -19.663862 5.5148819e-05 0.00058553176 2.632624e-05 -0.00044641155 -19.663862 0 1607449 -19.663862 -19.663862 9.8616641e-08 1.6799856e-06 -9.9697466e-07 -3.8716099e-07 -19.663862 0 Loop time of 13.1532 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.66304296 -19.6638623847 -19.6638623847 Force two-norm initial, final = 0.162529 1.84687e-08 Force max component initial, final = 0.157901 7.05991e-09 Final line search alpha, max atom move = 0.5 3.52995e-09 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.801 | 12.801 | 12.801 | 0.0 | 97.32 Neigh | 0.076227 | 0.076227 | 0.076227 | 0.0 | 0.58 Comm | 0.075316 | 0.075316 | 0.075316 | 0.0 | 0.57 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.01 Other | | 0.2 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134651 ave 134651 max 134651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134651 Ave neighs/atom = 1160.78 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 : 1607449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607449 -19.654881 -19.654881 10.988689 -3.8701053 3.5468534 33.289317 -19.654881 0 1607500 -19.655489 -19.655489 -2.18925 -4.3719713 -2.542739 0.34696017 -19.655489 0 1607600 -19.655524 -19.655524 -0.0051690272 -0.0019093873 0.0025825512 -0.016180245 -19.655524 0 1607700 -19.655525 -19.655525 0.0021040898 -0.00028709327 -0.013793971 0.020393334 -19.655525 0 1607800 -19.655525 -19.655525 0.0029423161 0.0025328687 0.0020471507 0.004246929 -19.655525 0 1607900 -19.655525 -19.655525 0.0008501801 0.00086795921 0.00057935448 0.0011032266 -19.655525 0 1607980 -19.655525 -19.655525 0.00014903684 0.00031517472 0.00036521477 -0.00023327897 -19.655525 0 Loop time of 7.9986 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6548814556 -19.6555247174 -19.6555247174 Force two-norm initial, final = 0.143912 2.57298e-06 Force max component initial, final = 0.139881 1.53509e-06 Final line search alpha, max atom move = 1 1.53509e-06 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7765 | 7.7765 | 7.7765 | 0.0 | 97.22 Neigh | 0.053376 | 0.053376 | 0.053376 | 0.0 | 0.67 Comm | 0.046381 | 0.046381 | 0.046381 | 0.0 | 0.58 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.01 Other | | 0.1216 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134597 ave 134597 max 134597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134597 Ave neighs/atom = 1160.32 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607980 -19.648158 -19.648158 9.0561006 -3.3427162 2.84038 27.670638 -19.648158 0 1608000 -19.648552 -19.648552 -1.6252747 -3.2736914 1.27751 -2.8796426 -19.648552 0 1608100 -19.648609 -19.648609 -0.044487791 0.33710124 -0.11811107 -0.35245355 -19.648609 0 1608200 -19.648609 -19.648609 -0.13207691 -0.10528857 -0.21906876 -0.071873413 -19.648609 0 1608300 -19.64861 -19.64861 0.06939366 0.0083004953 0.007178336 0.19270215 -19.64861 0 1608400 -19.64861 -19.64861 -0.0044476259 -0.0069969139 -0.0046420039 -0.0017039598 -19.64861 0 1608500 -19.64861 -19.64861 -0.00080744167 -0.00095033622 -0.00089767716 -0.00057431163 -19.64861 0 1608600 -19.64861 -19.64861 -0.0021309442 0.0010164112 -0.0040751826 -0.0033340613 -19.64861 0 1608700 -19.64861 -19.64861 0.00012460237 -0.00043384959 -0.0016318943 0.002439551 -19.64861 0 1608800 -19.64861 -19.64861 -3.0752549e-05 0.00015837661 -5.683922e-06 -0.00024495033 -19.64861 0 1608900 -19.64861 -19.64861 0.00031334381 0.00030478122 -7.4558017e-05 0.00070980823 -19.64861 0 1609000 -19.64861 -19.64861 -1.3332386e-05 -6.4848878e-06 -1.3533691e-05 -1.9978581e-05 -19.64861 0 1609052 -19.64861 -19.64861 7.6660501e-09 -3.6322691e-08 1.7356515e-07 -1.1424431e-07 -19.64861 0 Loop time of 16.0861 on 1 procs for 1072 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 = -19.648158359 -19.648609612 -19.648609612 Force two-norm initial, final = 0.119667 5.57954e-09 Force max component initial, final = 0.116312 1.26843e-09 Final line search alpha, max atom move = 0.5 6.34215e-10 Iterations, force evaluations = 1072 2141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.674 | 15.674 | 15.674 | 0.0 | 97.44 Neigh | 0.07347 | 0.07347 | 0.07347 | 0.0 | 0.46 Comm | 0.09115 | 0.09115 | 0.09115 | 0.0 | 0.57 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0011194 | 0.0011194 | 0.0011194 | 0.0 | 0.01 Other | | 0.2458 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134557 ave 134557 max 134557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134557 Ave neighs/atom = 1159.97 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609052 -19.642942 -19.642942 7.0349351 -2.6451251 2.1648396 21.585091 -19.642942 0 1609100 -19.643211 -19.643211 -0.10270262 -0.089138173 -0.15874632 -0.060223366 -19.643211 0 1609200 -19.643221 -19.643221 0.0001250616 0.10637756 -0.070171256 -0.035831118 -19.643221 0 1609300 -19.643221 -19.643221 -0.00027950222 -0.035924211 0.11427354 -0.079187831 -19.643221 0 1609400 -19.643222 -19.643222 -0.016475023 -0.0054481607 -0.11709959 0.073122677 -19.643222 0 1609500 -19.643222 -19.643222 0.006321448 -0.01390523 0.011117159 0.021752415 -19.643222 0 1609600 -19.643222 -19.643222 0.0048058476 0.00069920151 0.026159716 -0.012441374 -19.643222 0 1609700 -19.643222 -19.643222 -0.0041757056 -0.0069089951 -0.0040371818 -0.0015809399 -19.643222 0 1609767 -19.643222 -19.643222 7.517808e-06 1.4844185e-05 6.8258504e-06 8.8338843e-07 -19.643222 0 Loop time of 10.6976 on 1 procs for 715 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 = -19.6429415386 -19.6432219285 -19.6432219285 Force two-norm initial, final = 0.0933701 7.20689e-07 Force max component initial, final = 0.0907582 1.63413e-07 Final line search alpha, max atom move = 0.5 8.17066e-08 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.438 | 10.438 | 10.438 | 0.0 | 97.58 Neigh | 0.034047 | 0.034047 | 0.034047 | 0.0 | 0.32 Comm | 0.060026 | 0.060026 | 0.060026 | 0.0 | 0.56 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.01 Other | | 0.164 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134509 ave 134509 max 134509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134509 Ave neighs/atom = 1159.56 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 : 1609767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609767 -19.639246 -19.639246 4.9792788 -1.8846169 1.5065858 15.315868 -19.639246 0 1609800 -19.639382 -19.639382 0.019225717 -0.033706207 0.20847533 -0.11709197 -19.639382 0 1609900 -19.639391 -19.639391 0.053340728 -0.034778702 0.35939158 -0.1645907 -19.639391 0 1610000 -19.639392 -19.639392 0.0075963685 -0.052605608 0.055049721 0.020344993 -19.639392 0 1610100 -19.639392 -19.639392 -0.076294516 -0.054030692 0.0023025941 -0.17715545 -19.639392 0 1610200 -19.639392 -19.639392 0.005207948 0.0043806379 0.0059841383 0.0052590676 -19.639392 0 1610300 -19.639392 -19.639392 0.0012574132 0.0020613132 0.00035158054 0.0013593459 -19.639392 0 1610400 -19.639392 -19.639392 0.0005006508 0.0016906159 -0.00097895523 0.0007902917 -19.639392 0 1610500 -19.639392 -19.639392 0.00025088358 0.0003202098 0.00036495576 6.7485174e-05 -19.639392 0 1610600 -19.639392 -19.639392 6.5267914e-05 6.6056054e-05 5.3740705e-05 7.6006983e-05 -19.639392 0 1610700 -19.639392 -19.639392 2.0299068e-05 -2.765248e-07 1.5632131e-05 4.5541599e-05 -19.639392 0 1610800 -19.639392 -19.639392 3.158751e-06 -1.641246e-06 -7.3897281e-06 1.8507227e-05 -19.639392 0 1610831 -19.639392 -19.639392 -3.34342e-09 1.0588792e-06 -1.0046268e-06 -6.4282617e-08 -19.639392 0 Loop time of 15.8903 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6392457278 -19.6393920344 -19.6393920344 Force two-norm initial, final = 0.0662736 2.05248e-08 Force max component initial, final = 0.0644134 4.45414e-09 Final line search alpha, max atom move = 0.5 2.22707e-09 Iterations, force evaluations = 1064 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.531 | 15.531 | 15.531 | 0.0 | 97.74 Neigh | 0.026881 | 0.026881 | 0.026881 | 0.0 | 0.17 Comm | 0.087532 | 0.087532 | 0.087532 | 0.0 | 0.55 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.00 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.01 Other | | 0.2431 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134417 ave 134417 max 134417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134417 Ave neighs/atom = 1158.77 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 : 1610831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610831 -19.637063 -19.637063 2.9441927 -1.1228837 0.90096311 9.0544988 -19.637063 0 1610900 -19.637118 -19.637118 0.048991319 0.071825573 0.012460797 0.062687588 -19.637118 0 1611000 -19.637119 -19.637119 0.0066839733 0.042390084 -0.011943429 -0.010394735 -19.637119 0 1611100 -19.637119 -19.637119 -0.0048551375 0.0024736372 -0.0045190966 -0.012519953 -19.637119 0 1611200 -19.637119 -19.637119 -0.00022390461 0.00052080681 -0.00038213303 -0.00081038763 -19.637119 0 1611226 -19.637119 -19.637119 0.00030223949 0.00017474973 3.2152654e-05 0.00069981608 -19.637119 0 Loop time of 5.91846 on 1 procs for 395 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6370628329 -19.6371192285 -19.6371192285 Force two-norm initial, final = 0.0392455 3.50455e-06 Force max component initial, final = 0.0380867 2.94369e-06 Final line search alpha, max atom move = 1 2.94369e-06 Iterations, force evaluations = 395 789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7623 | 5.7623 | 5.7623 | 0.0 | 97.36 Neigh | 0.030506 | 0.030506 | 0.030506 | 0.0 | 0.52 Comm | 0.034129 | 0.034129 | 0.034129 | 0.0 | 0.58 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.01 Other | | 0.091 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134333 ave 134333 max 134333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134333 Ave neighs/atom = 1158.04 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 : 1611226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611226 -19.636385 -19.636385 0.96204303 -0.30828129 0.2958838 2.8985266 -19.636385 0 1611300 -19.636396 -19.636396 -0.0033397342 -0.070713078 -0.18441782 0.2451117 -19.636396 0 1611400 -19.636397 -19.636397 0.0019538864 0.0075121909 0.033886381 -0.035536912 -19.636397 0 1611500 -19.636397 -19.636397 -0.016720049 -0.028849014 -0.018235981 -0.003075151 -19.636397 0 1611600 -19.636397 -19.636397 0.0027267284 0.0035344083 0.0036148973 0.0010308796 -19.636397 0 1611700 -19.636397 -19.636397 -0.00093146571 -0.00073795563 -0.00050398986 -0.0015524516 -19.636397 0 1611800 -19.636397 -19.636397 0.00021029255 -9.8037351e-05 -0.00033040948 0.0010593245 -19.636397 0 1611900 -19.636397 -19.636397 0.00010157137 0.00023573162 0.00031011718 -0.00024113469 -19.636397 0 1611933 -19.636397 -19.636397 -6.1021243e-07 -3.464417e-07 -6.8117697e-07 -8.0301862e-07 -19.636397 0 Loop time of 10.5524 on 1 procs for 707 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 = -19.6363847931 -19.6363969909 -19.6363969909 Force two-norm initial, final = 0.0127735 2.04981e-07 Force max component initial, final = 0.0121936 5.14573e-08 Final line search alpha, max atom move = 0.5 2.57287e-08 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.316 | 10.316 | 10.316 | 0.0 | 97.76 Neigh | 0.015349 | 0.015349 | 0.015349 | 0.0 | 0.15 Comm | 0.058292 | 0.058292 | 0.058292 | 0.0 | 0.55 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.01 Other | | 0.162 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134405 ave 134405 max 134405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134405 Ave neighs/atom = 1158.66 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 : 1611933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611933 -19.637208 -19.637208 -1.0126179 0.41530719 -0.30479242 -3.1483683 -19.637208 0 1612000 -19.637221 -19.637221 0.08310724 0.12072942 0.0055779022 0.1230144 -19.637221 0 1612100 -19.637221 -19.637221 0.014241778 -0.0097167203 0.042263286 0.01017877 -19.637221 0 1612200 -19.637222 -19.637222 0.014489721 -0.001910921 0.028673875 0.016706209 -19.637222 0 1612300 -19.637222 -19.637222 -0.0059672407 -0.0083525167 -0.0031374605 -0.0064117449 -19.637222 0 1612400 -19.637222 -19.637222 -0.0013477361 -0.00066292059 -0.0013534613 -0.0020268264 -19.637222 0 1612500 -19.637222 -19.637222 -0.0010688169 -0.0011376494 -0.00065214484 -0.0014166565 -19.637222 0 1612600 -19.637222 -19.637222 -2.7817711e-05 -2.3156274e-05 -3.6593468e-05 -2.370339e-05 -19.637222 0 1612698 -19.637222 -19.637222 1.9924922e-09 -2.0008119e-08 2.8995968e-08 -3.010372e-09 -19.637222 0 Loop time of 11.421 on 1 procs for 765 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 = -19.6372082312 -19.6372216246 -19.6372216246 Force two-norm initial, final = 0.0138557 7.87592e-10 Force max component initial, final = 0.013245 1.6569e-10 Final line search alpha, max atom move = 0.5 8.2845e-11 Iterations, force evaluations = 765 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.17 | 11.17 | 11.17 | 0.0 | 97.80 Neigh | 0.011289 | 0.011289 | 0.011289 | 0.0 | 0.10 Comm | 0.063494 | 0.063494 | 0.063494 | 0.0 | 0.56 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.01 Other | | 0.1752 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134469 ave 134469 max 134469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134469 Ave neighs/atom = 1159.22 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 : 1612698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612698 -19.639539 -19.639539 -2.9031621 1.1600249 -0.8608126 -9.0086984 -19.639539 0 1612700 -19.639542 -19.639542 -0.84595945 -1.0990278 -1.1012149 -0.33763562 -19.639542 0 1612800 -19.639596 -19.639596 -0.29244892 -0.020844856 -1.3908876 0.53438571 -19.639596 0 1612900 -19.639597 -19.639597 -0.12550367 -0.27746138 -0.20364032 0.10459069 -19.639597 0 1613000 -19.639597 -19.639597 0.07179207 0.019202367 0.092900562 0.10327328 -19.639597 0 1613100 -19.639598 -19.639598 0.049404996 0.027933017 0.078726847 0.041555125 -19.639598 0 1613200 -19.639598 -19.639598 -0.013099851 0.0057550195 -0.037709593 -0.0073449791 -19.639598 0 1613300 -19.639598 -19.639598 0.010755807 0.009473031 0.01395577 0.0088386186 -19.639598 0 1613400 -19.639598 -19.639598 -0.0066887617 -0.01318384 0.00070979651 -0.0075922417 -19.639598 0 1613500 -19.639598 -19.639598 0.0025462702 0.0084607394 -0.0010269872 0.00020505834 -19.639598 0 1613600 -19.639598 -19.639598 0.0013623449 0.0015096775 0.0017103079 0.00086704942 -19.639598 0 1613700 -19.639598 -19.639598 -2.2582866e-06 2.3893598e-05 3.9757006e-05 -7.0425464e-05 -19.639598 0 1613755 -19.639598 -19.639598 2.0403378e-10 1.2167888e-08 -2.0214133e-08 8.6583456e-09 -19.639598 0 Loop time of 15.7654 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6395389772 -19.6395976855 -19.6395976855 Force two-norm initial, final = 0.039045 4.38099e-09 Force max component initial, final = 0.0378978 1.06797e-09 Final line search alpha, max atom move = 0.5 5.33986e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.415 | 15.415 | 15.415 | 0.0 | 97.78 Neigh | 0.019302 | 0.019302 | 0.019302 | 0.0 | 0.12 Comm | 0.086775 | 0.086775 | 0.086775 | 0.0 | 0.55 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0011365 | 0.0011365 | 0.0011365 | 0.0 | 0.01 Other | | 0.2425 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134456 ave 134456 max 134456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134456 Ave neighs/atom = 1159.1 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 : 1613755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613755 -19.643386 -19.643386 -4.7660128 1.8179934 -1.4312752 -14.684756 -19.643386 0 1613800 -19.643528 -19.643528 0.22502587 0.14439916 0.18445532 0.34622314 -19.643528 0 1613900 -19.643532 -19.643532 -0.0056488357 -0.042427852 -0.0029969356 0.02847828 -19.643532 0 1614000 -19.643532 -19.643532 0.067331744 0.15570355 -0.055213215 0.10150489 -19.643532 0 1614100 -19.643532 -19.643532 0.005194932 -0.0021726259 0.032656434 -0.014899012 -19.643532 0 1614200 -19.643532 -19.643532 0.0034721822 0.0077622718 0.002880603 -0.00022632832 -19.643532 0 1614300 -19.643532 -19.643532 -0.035462196 -0.029518482 -0.046241833 -0.030626273 -19.643532 0 1614400 -19.643532 -19.643532 0.00028445186 -0.00092995462 0.0002879412 0.001495369 -19.643532 0 1614500 -19.643532 -19.643532 5.3738409e-05 -8.2826676e-05 2.1030376e-05 0.00022301153 -19.643532 0 1614600 -19.643532 -19.643532 2.0406748e-05 8.275864e-05 3.7967745e-05 -5.950614e-05 -19.643532 0 1614700 -19.643532 -19.643532 -5.8223238e-06 -2.2381496e-05 -4.8888977e-06 9.8034219e-06 -19.643532 0 1614800 -19.643532 -19.643532 1.3259359e-06 4.6230009e-06 1.709904e-06 -2.3550972e-06 -19.643532 0 1614900 -19.643532 -19.643532 3.163249e-07 3.739015e-07 7.1381196e-07 -1.3873877e-07 -19.643532 0 1614981 -19.643532 -19.643532 1.6671443e-09 1.2843961e-08 1.8556701e-07 -1.9340954e-07 -19.643532 0 Loop time of 18.3257 on 1 procs for 1226 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6433860157 -19.6435322596 -19.6435322596 Force two-norm initial, final = 0.0635328 1.13016e-09 Force max component initial, final = 0.0617693 8.13553e-10 Final line search alpha, max atom move = 1 8.13553e-10 Iterations, force evaluations = 1226 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.909 | 17.909 | 17.909 | 0.0 | 97.72 Neigh | 0.031392 | 0.031392 | 0.031392 | 0.0 | 0.17 Comm | 0.10107 | 0.10107 | 0.10107 | 0.0 | 0.55 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.00 Modify | 0.0013583 | 0.0013583 | 0.0013583 | 0.0 | 0.01 Other | | 0.2829 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134470 ave 134470 max 134470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134470 Ave neighs/atom = 1159.22 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 : 1614981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614981 -19.648752 -19.648752 -6.5405132 2.4133675 -1.9837794 -20.051128 -19.648752 0 1615000 -19.648987 -19.648987 2.3779493 -1.6073883 5.9688295 2.7724066 -19.648987 0 1615100 -19.649021 -19.649021 -0.057773947 -0.082400835 -0.039199612 -0.051721393 -19.649021 0 1615200 -19.649022 -19.649022 -0.039547159 0.0032601272 -0.057893682 -0.064007922 -19.649022 0 1615300 -19.649023 -19.649023 -0.20207059 -0.1286208 -0.19150237 -0.28608859 -19.649023 0 1615400 -19.649024 -19.649024 -0.010930525 -0.010431398 -0.0099196938 -0.012440482 -19.649024 0 1615457 -19.649024 -19.649024 0.0010245358 0.0029239209 -0.00051806143 0.00066774788 -19.649024 0 Loop time of 7.17615 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.648751855 -19.6490237775 -19.6490237775 Force two-norm initial, final = 0.0866945 1.69557e-05 Force max component initial, final = 0.0843274 1.22935e-05 Final line search alpha, max atom move = 1 1.22935e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9543 | 6.9543 | 6.9543 | 0.0 | 96.91 Neigh | 0.069139 | 0.069139 | 0.069139 | 0.0 | 0.96 Comm | 0.042588 | 0.042588 | 0.042588 | 0.0 | 0.59 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.01 Other | | 0.1094 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134468 ave 134468 max 134468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134468 Ave neighs/atom = 1159.21 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 : 1615457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615457 -19.65561 -19.65561 -8.1930588 2.953217 -2.5289896 -25.003404 -19.65561 0 1615500 -19.656012 -19.656012 0.78989488 0.45636727 0.46738704 1.4459303 -19.656012 0 1615600 -19.656033 -19.656033 -0.050787889 0.30748059 -0.41886184 -0.040982417 -19.656033 0 1615700 -19.656034 -19.656034 0.012981146 0.21905014 -0.1262393 -0.053867394 -19.656034 0 1615800 -19.656035 -19.656035 -0.22328318 -0.1220203 -0.40706632 -0.14076293 -19.656035 0 1615900 -19.656037 -19.656037 -0.002973609 0.0044933771 -0.012052301 -0.0013619028 -19.656037 0 1616000 -19.656037 -19.656037 0.020087172 0.017282983 0.01985103 0.023127504 -19.656037 0 1616100 -19.656037 -19.656037 -0.00013544466 -0.00010880944 -8.5866101e-05 -0.00021165844 -19.656037 0 1616176 -19.656037 -19.656037 -8.7682347e-09 -1.5221093e-06 1.535778e-06 -3.9973403e-08 -19.656037 0 Loop time of 10.7795 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6556098297 -19.6560370894 -19.6560370894 Force two-norm initial, final = 0.108079 1.85421e-08 Force max component initial, final = 0.10513 6.45564e-09 Final line search alpha, max atom move = 0.5 3.22782e-09 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.49 | 10.49 | 10.49 | 0.0 | 97.31 Neigh | 0.062174 | 0.062174 | 0.062174 | 0.0 | 0.58 Comm | 0.061633 | 0.061633 | 0.061633 | 0.0 | 0.57 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.01 Other | | 0.1646 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134490 ave 134490 max 134490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134490 Ave neighs/atom = 1159.4 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 : 1616176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616176 -19.663865 -19.663865 -9.6906432 3.3636035 -3.076119 -29.359414 -19.663865 0 1616200 -19.664388 -19.664388 0.79268005 -0.4504969 0.41575995 2.4127771 -19.664388 0 1616300 -19.664436 -19.664436 -0.4815297 0.25738171 -1.0022925 -0.69967826 -19.664436 0 1616400 -19.664448 -19.664448 -0.16218406 -0.7094769 -0.23800597 0.46093068 -19.664448 0 1616500 -19.664452 -19.664452 0.4919516 0.52779276 0.76021216 0.18784987 -19.664452 0 1616600 -19.664459 -19.664459 0.45616195 0.3995631 0.47423711 0.49468566 -19.664459 0 1616700 -19.664461 -19.664461 0.10293359 -0.12829248 0.19322492 0.24386833 -19.664461 0 1616800 -19.664461 -19.664461 0.081161662 0.096005696 0.050835389 0.096643902 -19.664461 0 1616900 -19.664462 -19.664462 0.00091336741 -0.045220434 0.033373908 0.014586628 -19.664462 0 1617000 -19.664462 -19.664462 0.0017562014 0.0030483392 -0.00060591693 0.0028261821 -19.664462 0 1617100 -19.664462 -19.664462 -0.0011895781 -0.0021845731 0.00022437626 -0.0016085374 -19.664462 0 1617200 -19.664462 -19.664462 3.7522352e-05 0.00057044752 -0.00060271064 0.00014483018 -19.664462 0 1617300 -19.664462 -19.664462 3.0212502e-05 -0.00011908391 0.0005450654 -0.00033534399 -19.664462 0 1617400 -19.664462 -19.664462 6.7002877e-07 -2.2201858e-06 2.6083309e-07 3.969439e-06 -19.664462 0 1617500 -19.664462 -19.664462 1.8065355e-08 1.2090888e-07 -7.4409719e-08 7.6969063e-09 -19.664462 0 1617532 -19.664462 -19.664462 5.0818263e-08 2.070707e-07 -1.1256617e-07 5.7950254e-08 -19.664462 0 Loop time of 20.3171 on 1 procs for 1356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6638650609 -19.664461607 -19.664461607 Force two-norm initial, final = 0.126878 1.02414e-09 Force max component initial, final = 0.123408 8.70026e-10 Final line search alpha, max atom move = 1 8.70026e-10 Iterations, force evaluations = 1356 2711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.808 | 19.808 | 19.808 | 0.0 | 97.49 Neigh | 0.081179 | 0.081179 | 0.081179 | 0.0 | 0.40 Comm | 0.11502 | 0.11502 | 0.11502 | 0.0 | 0.57 Output | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.00 Modify | 0.0014131 | 0.0014131 | 0.0014131 | 0.0 | 0.01 Other | | 0.3108 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134552 ave 134552 max 134552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134552 Ave neighs/atom = 1159.93 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 : 1617532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617532 -19.673292 -19.673292 -10.812054 3.630937 -3.5317949 -32.535305 -19.673292 0 1617600 -19.674006 -19.674006 0.46302552 0.29638307 -0.37720693 1.4699004 -19.674006 0 1617700 -19.674034 -19.674034 -0.14581424 -0.4719514 -0.081007713 0.11551639 -19.674034 0 1617800 -19.674037 -19.674037 0.012827129 0.26760265 -0.17062622 -0.058495047 -19.674037 0 1617900 -19.674038 -19.674038 0.021755387 -0.36527733 0.67923127 -0.24868778 -19.674038 0 1618000 -19.674039 -19.674039 -0.0078418411 0.0036310151 -0.0053505535 -0.021805985 -19.674039 0 1618100 -19.674039 -19.674039 -0.027719494 -0.008390463 -0.037628265 -0.037139756 -19.674039 0 1618200 -19.674039 -19.674039 -0.01213034 -0.0051392548 -0.017357832 -0.013893934 -19.674039 0 1618300 -19.674039 -19.674039 -0.046438081 -0.065762189 -0.045492078 -0.028059976 -19.674039 0 1618400 -19.674039 -19.674039 0.010629436 0.022456639 0.013686722 -0.0042550523 -19.674039 0 1618500 -19.674039 -19.674039 -0.0006444249 -0.0049882227 -0.0043547371 0.0074096852 -19.674039 0 1618600 -19.674039 -19.674039 -0.0008768985 0.00086140172 -0.00075500326 -0.002737094 -19.674039 0 1618700 -19.674039 -19.674039 0.0016311127 0.0022749527 0.0017369432 0.00088144213 -19.674039 0 1618800 -19.674039 -19.674039 0.00055038978 0.0015780707 -0.00065913541 0.00073223403 -19.674039 0 1618900 -19.674039 -19.674039 -0.00062416848 -0.0016759111 0.0001041653 -0.00030075963 -19.674039 0 1618946 -19.674039 -19.674039 -2.6448562e-06 -6.6877329e-06 3.5635963e-06 -4.8104321e-06 -19.674039 0 Loop time of 21.2877 on 1 procs for 1414 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 = -19.6732923432 -19.6740390567 -19.6740390567 Force two-norm initial, final = 0.140601 7.99228e-07 Force max component initial, final = 0.13671 1.68125e-07 Final line search alpha, max atom move = 0.5 8.40627e-08 Iterations, force evaluations = 1414 2826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.675 | 20.675 | 20.675 | 0.0 | 97.12 Neigh | 0.16086 | 0.16086 | 0.16086 | 0.0 | 0.76 Comm | 0.12373 | 0.12373 | 0.12373 | 0.0 | 0.58 Output | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.00 Modify | 0.0015352 | 0.0015352 | 0.0015352 | 0.0 | 0.01 Other | | 0.326 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134560 ave 134560 max 134560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134560 Ave neighs/atom = 1160 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618946 -19.683426 -19.683426 -11.357604 3.7593001 -3.8505845 -33.981528 -19.683426 0 1619000 -19.684204 -19.684204 -3.1325519 -0.50859603 -3.3822757 -5.5067838 -19.684204 0 1619100 -19.684253 -19.684253 0.64865937 0.82700711 0.48635557 0.63261544 -19.684253 0 1619200 -19.684253 -19.684253 -0.058482424 -0.030610434 -0.088097122 -0.056739717 -19.684253 0 1619300 -19.684254 -19.684254 -0.099206206 -0.105346 -0.10185449 -0.09041813 -19.684254 0 1619400 -19.684254 -19.684254 -0.0056937238 -0.017428847 -0.016765099 0.017112774 -19.684254 0 1619500 -19.684254 -19.684254 0.0016746655 -0.0039811205 -0.003788555 0.012793672 -19.684254 0 1619600 -19.684254 -19.684254 0.0041413868 0.001193709 0.0010480883 0.010182363 -19.684254 0 1619700 -19.684254 -19.684254 -0.0036185811 -0.0052544304 -0.0036637701 -0.0019375428 -19.684254 0 1619756 -19.684254 -19.684254 0.00020609383 0.0010112244 0.0019428985 -0.0023358415 -19.684254 0 Loop time of 12.2399 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6834258969 -19.6842537424 -19.6842537424 Force two-norm initial, final = 0.146896 1.35388e-05 Force max component initial, final = 0.142731 9.81167e-06 Final line search alpha, max atom move = 1 9.81167e-06 Iterations, force evaluations = 810 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.832 | 11.832 | 11.832 | 0.0 | 96.67 Neigh | 0.14716 | 0.14716 | 0.14716 | 0.0 | 1.20 Comm | 0.07401 | 0.07401 | 0.07401 | 0.0 | 0.60 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.00 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.01 Other | | 0.1851 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134609 ave 134609 max 134609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134609 Ave neighs/atom = 1160.42 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 : 1619756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619756 -19.693434 -19.693434 -10.946625 3.7323817 -3.9670659 -32.605191 -19.693434 0 1619800 -19.694164 -19.694164 0.63675727 0.27618209 3.0913254 -1.4572357 -19.694164 0 1619900 -19.69421 -19.69421 0.039822957 0.082524773 0.0032243297 0.033719767 -19.69421 0 1620000 -19.69421 -19.69421 0.027181301 0.074222501 0.028373826 -0.021052424 -19.69421 0 1620100 -19.69421 -19.69421 0.061976315 -0.030138159 0.085961493 0.13010561 -19.69421 0 1620200 -19.69421 -19.69421 0.023964078 0.029571584 0.018738775 0.023581875 -19.69421 0 1620300 -19.69421 -19.69421 -0.0012305765 -0.0015271007 -0.00057703164 -0.0015875971 -19.69421 0 1620400 -19.69421 -19.69421 9.5854928e-05 -0.00010258015 0.00019645592 0.00019368902 -19.69421 0 1620462 -19.69421 -19.69421 -9.8309044e-09 9.2266719e-07 7.1618352e-07 -1.6683434e-06 -19.69421 0 Loop time of 10.6732 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6934342085 -19.6942104185 -19.6942104185 Force two-norm initial, final = 0.14114 3.86715e-08 Force max component initial, final = 0.136896 7.94695e-09 Final line search alpha, max atom move = 0.5 3.97348e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.351 | 10.351 | 10.351 | 0.0 | 96.98 Neigh | 0.096484 | 0.096484 | 0.096484 | 0.0 | 0.90 Comm | 0.062353 | 0.062353 | 0.062353 | 0.0 | 0.58 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.01 Other | | 0.162 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134776 ave 134776 max 134776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134776 Ave neighs/atom = 1161.86 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620462 -19.702016 -19.702016 -9.1956176 3.3916131 -3.7184613 -27.260004 -19.702016 0 1620500 -19.70254 -19.70254 -0.13907816 0.17852263 -0.21532034 -0.38043675 -19.70254 0 1620600 -19.702572 -19.702572 -0.34843924 0.086898196 -0.42262942 -0.70958649 -19.702572 0 1620700 -19.702573 -19.702573 0.07422186 0.10607404 0.058324648 0.058266897 -19.702573 0 1620800 -19.702573 -19.702573 0.05617644 -0.065003081 0.050606991 0.18292541 -19.702573 0 1620900 -19.702574 -19.702574 -0.0065901452 -0.027225878 0.012042456 -0.0045870128 -19.702574 0 1621000 -19.702574 -19.702574 -0.0002554168 -0.0018799783 0.00258713 -0.0014734021 -19.702574 0 1621100 -19.702574 -19.702574 -0.00067715742 -0.0006143294 -0.00069975661 -0.00071738626 -19.702574 0 1621116 -19.702574 -19.702574 -0.00014413302 -2.1842603e-05 -0.00044370302 3.3146566e-05 -19.702574 0 Loop time of 9.88415 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7020155705 -19.7025738445 -19.7025738445 Force two-norm initial, final = 0.118388 4.39324e-06 Force max component initial, final = 0.114411 1.86183e-06 Final line search alpha, max atom move = 1 1.86183e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5985 | 9.5985 | 9.5985 | 0.0 | 97.11 Neigh | 0.07671 | 0.07671 | 0.07671 | 0.0 | 0.78 Comm | 0.05761 | 0.05761 | 0.05761 | 0.0 | 0.58 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.00 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.01 Other | | 0.1504 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134856 ave 134856 max 134856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134856 Ave neighs/atom = 1162.55 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 : 1621116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621116 -19.707501 -19.707501 -5.7514685 2.7738377 -2.9806277 -17.047616 -19.707501 0 1621200 -19.707747 -19.707747 -0.010815371 0.29518296 0.25169687 -0.57932595 -19.707747 0 1621300 -19.70775 -19.70775 0.23221899 0.10782584 0.14080164 0.4480295 -19.70775 0 1621400 -19.707751 -19.707751 -0.18016398 -0.23276001 -0.28603135 -0.021700571 -19.707751 0 1621500 -19.707752 -19.707752 0.039053137 0.076443031 0.08565017 -0.04493379 -19.707752 0 1621600 -19.707752 -19.707752 0.055206821 0.026242842 0.060492309 0.078885313 -19.707752 0 1621700 -19.707752 -19.707752 0.007749111 6.0991146e-06 -0.01124642 0.034487654 -19.707752 0 1621800 -19.707752 -19.707752 -0.0060160423 -0.0054762579 -0.021157067 0.0085851981 -19.707752 0 1621900 -19.707752 -19.707752 0.0065378901 0.0050348398 0.0077617199 0.0068171107 -19.707752 0 1622000 -19.707752 -19.707752 -0.0030810089 -0.0032806075 -0.0024597634 -0.0035026558 -19.707752 0 1622100 -19.707752 -19.707752 7.2595336e-05 0.00014679963 5.0668485e-06 6.5919533e-05 -19.707752 0 1622200 -19.707752 -19.707752 4.2558391e-05 8.4506991e-05 3.8850171e-05 4.3180118e-06 -19.707752 0 1622300 -19.707752 -19.707752 2.118186e-06 -6.6041052e-08 3.9652343e-06 2.4553648e-06 -19.707752 0 1622368 -19.707752 -19.707752 9.9998023e-09 5.9356781e-10 -1.895709e-09 3.1301548e-08 -19.707752 0 Loop time of 18.7453 on 1 procs for 1252 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7075008701 -19.7077518586 -19.7077518586 Force two-norm initial, final = 0.0750177 1.51319e-10 Force max component initial, final = 0.071528 1.31341e-10 Final line search alpha, max atom move = 1 1.31341e-10 Iterations, force evaluations = 1252 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.303 | 18.303 | 18.303 | 0.0 | 97.64 Neigh | 0.049807 | 0.049807 | 0.049807 | 0.0 | 0.27 Comm | 0.10408 | 0.10408 | 0.10408 | 0.0 | 0.56 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0012984 | 0.0012984 | 0.0012984 | 0.0 | 0.01 Other | | 0.2865 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134843 ave 134843 max 134843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134843 Ave neighs/atom = 1162.44 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 : 1622368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622368 -19.708375 -19.708375 -0.71781892 1.8861505 -1.7497014 -2.2899058 -19.708375 0 1622400 -19.708436 -19.708436 0.66871907 2.0013492 1.3432864 -1.3384784 -19.708436 0 1622500 -19.708438 -19.708438 0.27497871 0.36367341 0.16893478 0.29232795 -19.708438 0 1622600 -19.708439 -19.708439 -0.14141266 -0.020021205 -0.044180157 -0.36003661 -19.708439 0 1622700 -19.70844 -19.70844 -0.16533479 -0.14587489 -0.076120974 -0.27400852 -19.70844 0 1622800 -19.708443 -19.708443 0.018716695 0.030198878 0.012695184 0.013256021 -19.708443 0 1622900 -19.708443 -19.708443 0.00028223325 0.00034362332 -2.1158316e-05 0.00052423476 -19.708443 0 1623000 -19.708443 -19.708443 9.6167733e-05 1.9987792e-05 -3.285799e-05 0.0003013734 -19.708443 0 1623074 -19.708443 -19.708443 -4.4637902e-08 -7.4903361e-09 -5.4218605e-08 -7.2204764e-08 -19.708443 0 Loop time of 10.5891 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7083751427 -19.7084429534 -19.7084429534 Force two-norm initial, final = 0.0164622 4.1732e-08 Force max component initial, final = 0.0096062 9.43539e-09 Final line search alpha, max atom move = 0.5 4.71769e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.34 | 10.34 | 10.34 | 0.0 | 97.65 Neigh | 0.027256 | 0.027256 | 0.027256 | 0.0 | 0.26 Comm | 0.058753 | 0.058753 | 0.058753 | 0.0 | 0.55 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.01 Other | | 0.162 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134833 ave 134833 max 134833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134833 Ave neighs/atom = 1162.35 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 : 1623074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623074 -19.704109 -19.704109 5.0677265 0.76176682 -0.21417924 14.655592 -19.704109 0 1623100 -19.70428 -19.70428 -0.20823234 -0.5607229 -0.27126223 0.20728809 -19.70428 0 1623200 -19.704306 -19.704306 -0.071943871 -0.053275676 0.0050895412 -0.16764548 -19.704306 0 1623300 -19.704307 -19.704307 0.11595336 0.19323301 0.16007841 -0.0054513547 -19.704307 0 1623400 -19.704307 -19.704307 -0.11947756 -0.3750567 0.010738164 0.0058858475 -19.704307 0 1623500 -19.704308 -19.704308 0.0014831818 0.0099402248 0.0081202767 -0.013610956 -19.704308 0 1623600 -19.704308 -19.704308 -0.039599493 -0.040042729 -0.035398527 -0.043357222 -19.704308 0 1623700 -19.704308 -19.704308 0.00087857741 0.0024767134 0.0044108514 -0.0042518325 -19.704308 0 1623800 -19.704308 -19.704308 0.00044511231 0.00035947522 0.00018389597 0.00079196575 -19.704308 0 1623839 -19.704308 -19.704308 -0.0027335245 -0.0029101796 -0.0017330574 -0.0035573366 -19.704308 0 Loop time of 11.508 on 1 procs for 765 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7041090726 -19.7043079027 -19.7043079027 Force two-norm initial, final = 0.0631814 2.07297e-05 Force max component initial, final = 0.061479 1.49222e-05 Final line search alpha, max atom move = 1 1.49222e-05 Iterations, force evaluations = 765 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.224 | 11.224 | 11.224 | 0.0 | 97.53 Neigh | 0.042187 | 0.042187 | 0.042187 | 0.0 | 0.37 Comm | 0.064545 | 0.064545 | 0.064545 | 0.0 | 0.56 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.01 Other | | 0.1759 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134787 ave 134787 max 134787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134787 Ave neighs/atom = 1161.96 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 : 1623839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623839 -19.695589 -19.695589 10.240367 -0.4790499 1.2402403 29.959912 -19.695589 0 1623900 -19.696145 -19.696145 -0.32455159 -0.95241533 -0.96773358 0.94649414 -19.696145 0 1624000 -19.696177 -19.696177 -0.11695427 -0.043174918 -0.23819515 -0.069492751 -19.696177 0 1624100 -19.696178 -19.696178 0.0060765285 -0.0059487721 0.039193655 -0.015015298 -19.696178 0 1624200 -19.696178 -19.696178 0.001309168 0.00039200138 -0.0028139052 0.0063494077 -19.696178 0 1624300 -19.696178 -19.696178 0.0023995215 0.0021071764 0.0037134442 0.0013779438 -19.696178 0 1624400 -19.696178 -19.696178 9.9536432e-05 -9.8804007e-06 9.2279427e-05 0.00021621027 -19.696178 0 1624500 -19.696178 -19.696178 1.0941233e-06 6.044372e-07 1.342347e-06 1.3355857e-06 -19.696178 0 1624544 -19.696178 -19.696178 -5.5910887e-10 3.5668061e-09 1.7066807e-08 -2.2310939e-08 -19.696178 0 Loop time of 10.609 on 1 procs for 705 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 = -19.6955891925 -19.6961784337 -19.6961784337 Force two-norm initial, final = 0.128227 1.54666e-10 Force max component initial, final = 0.125698 9.36002e-11 Final line search alpha, max atom move = 0.5 4.68001e-11 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.316 | 10.316 | 10.316 | 0.0 | 97.24 Neigh | 0.068895 | 0.068895 | 0.068895 | 0.0 | 0.65 Comm | 0.061298 | 0.061298 | 0.061298 | 0.0 | 0.58 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.01 Other | | 0.1617 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134831 ave 134831 max 134831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134831 Ave neighs/atom = 1162.34 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 : 1624544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624544 -19.684606 -19.684606 13.652543 -1.6868322 2.271806 40.372654 -19.684606 0 1624600 -19.685558 -19.685558 -0.16087656 -0.29618323 -0.13085704 -0.055589405 -19.685558 0 1624700 -19.685586 -19.685586 -0.09568716 0.14317415 -0.23996004 -0.19027559 -19.685586 0 1624800 -19.685588 -19.685588 -0.017552141 0.050713357 -0.059667537 -0.043702241 -19.685588 0 1624900 -19.685588 -19.685588 -0.0073120486 -0.0139179 0.00065548984 -0.0086737355 -19.685588 0 1625000 -19.685588 -19.685588 0.010118748 0.0098555978 0.0084594198 0.012041228 -19.685588 0 1625100 -19.685588 -19.685588 0.01048534 0.014699291 0.0058932061 0.010863522 -19.685588 0 1625200 -19.685588 -19.685588 0.00061434127 0.00059645005 0.00037872503 0.00086784874 -19.685588 0 1625300 -19.685588 -19.685588 -0.0001817105 2.8078307e-05 -0.00040476209 -0.00016844771 -19.685588 0 1625400 -19.685588 -19.685588 -3.9974126e-05 6.8256808e-05 -0.00015347248 -3.4706705e-05 -19.685588 0 1625500 -19.685588 -19.685588 -2.1192802e-06 6.9315325e-05 -7.8665164e-05 2.9919978e-06 -19.685588 0 1625600 -19.685588 -19.685588 -7.4353015e-07 2.4964377e-05 2.1598877e-05 -4.8793844e-05 -19.685588 0 1625606 -19.685588 -19.685588 1.7236734e-08 6.1579713e-07 -6.6825159e-07 1.0416467e-07 -19.685588 0 Loop time of 15.9403 on 1 procs for 1062 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 = -19.684605922 -19.6855882855 -19.6855882855 Force two-norm initial, final = 0.172882 5.44333e-08 Force max component initial, final = 0.169434 1.17028e-08 Final line search alpha, max atom move = 0.5 5.8514e-09 Iterations, force evaluations = 1062 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.512 | 15.512 | 15.512 | 0.0 | 97.31 Neigh | 0.091823 | 0.091823 | 0.091823 | 0.0 | 0.58 Comm | 0.091034 | 0.091034 | 0.091034 | 0.0 | 0.57 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.01 Other | | 0.2436 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134770 ave 134770 max 134770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134770 Ave neighs/atom = 1161.81 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 : 1625606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625606 -19.672898 -19.672898 15.089063 -2.6556618 2.7730149 45.149837 -19.672898 0 1625700 -19.674069 -19.674069 0.24058396 0.34721145 0.32091953 0.053620901 -19.674069 0 1625800 -19.67408 -19.67408 0.14450215 0.15665351 0.050457689 0.22639527 -19.67408 0 1625900 -19.67408 -19.67408 -0.0064814524 0.059017054 -0.12304428 0.044582873 -19.67408 0 1626000 -19.67408 -19.67408 -0.037110828 -0.059292099 -0.03271693 -0.019323455 -19.67408 0 1626100 -19.67408 -19.67408 -0.0060553681 -0.0069195227 -0.0046087608 -0.0066378207 -19.67408 0 1626200 -19.67408 -19.67408 -0.00036343996 -0.001868152 0.00053262005 0.00024521205 -19.67408 0 1626300 -19.67408 -19.67408 -0.0023740593 -0.0029202403 -0.0020505305 -0.002151407 -19.67408 0 1626400 -19.67408 -19.67408 3.5311946e-05 5.6147862e-05 2.3381651e-05 2.6406326e-05 -19.67408 0 1626500 -19.67408 -19.67408 2.963707e-06 -1.5546314e-06 8.6790155e-06 1.7667371e-06 -19.67408 0 1626600 -19.67408 -19.67408 -5.9369582e-09 2.3341449e-08 -2.4359963e-08 -1.6792361e-08 -19.67408 0 1626700 -19.67408 -19.67408 5.8196838e-10 9.4768085e-09 2.5281678e-10 -7.9837201e-09 -19.67408 0 1626795 -19.67408 -19.67408 -4.2001567e-10 4.2238448e-09 1.5209379e-09 -7.0048297e-09 -19.67408 0 Loop time of 17.8714 on 1 procs for 1189 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6728980244 -19.6740798313 -19.6740798313 Force two-norm initial, final = 0.193524 3.66522e-11 Force max component initial, final = 0.189557 2.94072e-11 Final line search alpha, max atom move = 1 2.94072e-11 Iterations, force evaluations = 1189 2375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.373 | 17.373 | 17.373 | 0.0 | 97.21 Neigh | 0.11926 | 0.11926 | 0.11926 | 0.0 | 0.67 Comm | 0.10294 | 0.10294 | 0.10294 | 0.0 | 0.58 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.0012457 | 0.0012457 | 0.0012457 | 0.0 | 0.01 Other | | 0.2747 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134632 ave 134632 max 134632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134632 Ave neighs/atom = 1160.62 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 : 1626795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626795 -19.661646 -19.661646 14.962174 -3.2241302 2.8736634 45.236989 -19.661646 0 1626800 -19.66224 -19.66224 -56.250614 -71.036896 -71.28113 -26.433815 -19.66224 0 1626900 -19.662805 -19.662805 -0.67108581 -1.8419348 -0.15017097 -0.021151653 -19.662805 0 1627000 -19.662809 -19.662809 0.1515716 0.034479141 0.15035072 0.26988495 -19.662809 0 1627100 -19.662809 -19.662809 -0.0048432138 -0.048254128 -0.0044451592 0.038169646 -19.662809 0 1627200 -19.662809 -19.662809 -0.012873169 -0.015097549 -0.0098847775 -0.01363718 -19.662809 0 1627300 -19.662809 -19.662809 -0.02153446 -0.0223201 -0.022005792 -0.020277488 -19.662809 0 1627400 -19.662809 -19.662809 -0.01073095 -0.012118549 -0.025960007 0.0058857072 -19.662809 0 1627500 -19.662809 -19.662809 -0.00030048394 -0.0004286601 -9.3953435e-05 -0.00037883828 -19.662809 0 1627600 -19.662809 -19.662809 0.0033092566 0.0050889186 0.0017604457 0.0030784055 -19.662809 0 1627700 -19.662809 -19.662809 -0.0017889384 0.0025345114 -0.011539103 0.0036377762 -19.662809 0 1627800 -19.662809 -19.662809 -0.0013422509 -0.0013340624 -0.002470247 -0.00022244326 -19.662809 0 1627900 -19.662809 -19.662809 0.00030010711 -0.00029328789 0.00019225322 0.001001356 -19.662809 0 1628000 -19.662809 -19.662809 5.2313754e-05 0.0002088546 1.0765285e-05 -6.2678619e-05 -19.662809 0 1628100 -19.662809 -19.662809 -1.2627491e-05 -1.4303145e-05 -7.4965778e-06 -1.6082748e-05 -19.662809 0 1628200 -19.662809 -19.662809 -3.2122335e-07 -1.768764e-06 -7.0241659e-08 8.7533557e-07 -19.662809 0 1628203 -19.662809 -19.662809 -3.2675403e-11 3.968669e-09 -1.0585722e-08 6.5190268e-09 -19.662809 0 Loop time of 21.108 on 1 procs for 1408 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 = -19.6616456917 -19.6628092543 -19.6628092543 Force two-norm initial, final = 0.194076 4.99966e-09 Force max component initial, final = 0.190007 1.06598e-09 Final line search alpha, max atom move = 0.5 5.32992e-10 Iterations, force evaluations = 1408 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.565 | 20.565 | 20.565 | 0.0 | 97.43 Neigh | 0.097377 | 0.097377 | 0.097377 | 0.0 | 0.46 Comm | 0.11947 | 0.11947 | 0.11947 | 0.0 | 0.57 Output | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.00 Modify | 0.0014582 | 0.0014582 | 0.0014582 | 0.0 | 0.01 Other | | 0.3241 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134548 ave 134548 max 134548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134548 Ave neighs/atom = 1159.9 Neighbor list builds = 51 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 : 1628203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628203 -19.651486 -19.651486 13.794751 -3.4141911 2.7083384 42.090107 -19.651486 0 1628300 -19.652469 -19.652469 0.076751075 0.26836361 0.24447636 -0.28258674 -19.652469 0 1628400 -19.652488 -19.652488 -0.006577564 0.0052258172 -0.029985104 0.0050265947 -19.652488 0 1628500 -19.652489 -19.652489 -0.0030857097 -0.021590722 -0.017165319 0.029498912 -19.652489 0 1628600 -19.652489 -19.652489 -0.011822129 -0.01553458 -0.0085525204 -0.011379286 -19.652489 0 1628700 -19.652489 -19.652489 -0.019349237 -0.01427135 -0.020137477 -0.023638886 -19.652489 0 1628800 -19.652489 -19.652489 -0.00030839782 -0.002724346 0.0025054021 -0.0007062496 -19.652489 0 1628900 -19.652489 -19.652489 0.0016309256 0.0025832971 0.00074112513 0.0015683546 -19.652489 0 1629000 -19.652489 -19.652489 0.00065657749 0.00084790783 0.00087871377 0.00024311088 -19.652489 0 1629100 -19.652489 -19.652489 -0.00021697658 -0.00033746419 -0.00032156586 8.1003227e-06 -19.652489 0 1629200 -19.652489 -19.652489 8.9065506e-06 1.6417953e-05 1.5682519e-05 -5.3808205e-06 -19.652489 0 1629300 -19.652489 -19.652489 -5.4254687e-07 1.192718e-06 -2.017847e-06 -8.0251157e-07 -19.652489 0 1629400 -19.652489 -19.652489 -1.2100799e-07 8.057429e-08 -3.1161865e-07 -1.3197962e-07 -19.652489 0 1629500 -19.652489 -19.652489 -1.3205123e-07 -3.1850963e-07 3.9135451e-07 -4.6899856e-07 -19.652489 0 1629600 -19.652489 -19.652489 -1.5089505e-09 9.9240258e-10 -1.0447066e-09 -4.4745475e-09 -19.652489 0 1629679 -19.652489 -19.652489 3.4763012e-09 -7.2411242e-09 2.6405119e-08 -8.735091e-09 -19.652489 0 Loop time of 22.0817 on 1 procs for 1476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6514862319 -19.6524886603 -19.6524886603 Force two-norm initial, final = 0.180734 1.22217e-10 Force max component initial, final = 0.17687 1.11001e-10 Final line search alpha, max atom move = 1 1.11001e-10 Iterations, force evaluations = 1476 2948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.54 | 21.54 | 21.54 | 0.0 | 97.55 Neigh | 0.076419 | 0.076419 | 0.076419 | 0.0 | 0.35 Comm | 0.12391 | 0.12391 | 0.12391 | 0.0 | 0.56 Output | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.00 Modify | 0.001543 | 0.001543 | 0.001543 | 0.0 | 0.01 Other | | 0.3389 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134485 ave 134485 max 134485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134485 Ave neighs/atom = 1159.35 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 : 1629679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629679 -19.642713 -19.642713 12.020707 -3.3680861 2.3606395 37.069568 -19.642713 0 1629700 -19.6434 -19.6434 -14.401993 -11.31789 -13.315565 -18.572523 -19.6434 0 1629800 -19.64349 -19.64349 0.043533744 -0.17058683 0.0056782951 0.29550976 -19.64349 0 1629900 -19.643493 -19.643493 0.027709317 0.051181628 -0.01628123 0.048227551 -19.643493 0 1630000 -19.643494 -19.643494 -0.076365876 -0.086641766 -0.14947083 0.0070149655 -19.643494 0 1630100 -19.643494 -19.643494 0.0015208961 0.0015932947 -0.00049268119 0.0034620749 -19.643494 0 1630200 -19.643494 -19.643494 -0.0015694544 -0.0015793532 -0.0027224119 -0.0004065982 -19.643494 0 1630300 -19.643494 -19.643494 0.0013102013 0.0013957101 0.00015036154 0.0023845323 -19.643494 0 1630400 -19.643494 -19.643494 0.00027793864 0.00037094041 -0.00031500468 0.00077788018 -19.643494 0 1630500 -19.643494 -19.643494 0.00013951832 0.00019380717 0.00022940611 -4.6583372e-06 -19.643494 0 1630597 -19.643494 -19.643494 4.7555768e-05 6.84652e-05 5.9212924e-05 1.4989179e-05 -19.643494 0 Loop time of 13.7322 on 1 procs for 918 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6427125857 -19.643493666 -19.643493666 Force two-norm initial, final = 0.159322 4.3045e-07 Force max component initial, final = 0.15584 2.87958e-07 Final line search alpha, max atom move = 1 2.87958e-07 Iterations, force evaluations = 918 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.372 | 13.372 | 13.372 | 0.0 | 97.38 Neigh | 0.068973 | 0.068973 | 0.068973 | 0.0 | 0.50 Comm | 0.078286 | 0.078286 | 0.078286 | 0.0 | 0.57 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.01 Other | | 0.2118 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134417 ave 134417 max 134417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134417 Ave neighs/atom = 1158.77 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630597 -19.635435 -19.635435 10.019156 -3.0369084 1.9551876 31.13919 -19.635435 0 1630600 -19.635473 -19.635473 5.5735274 3.24453 2.7185564 10.757496 -19.635473 0 1630700 -19.63599 -19.63599 0.82353336 -0.96664649 2.5638063 0.87344029 -19.63599 0 1630800 -19.635991 -19.635991 -0.057368682 -0.059252196 -0.081273467 -0.031580384 -19.635991 0 1630900 -19.635992 -19.635992 0.015112965 0.0195539 0.025435691 0.00034930307 -19.635992 0 1631000 -19.635992 -19.635992 -0.00048130921 -0.0031417131 0.0015385327 0.00015925277 -19.635992 0 1631100 -19.635992 -19.635992 -1.7681292e-06 0.00041454318 -0.00056410108 0.00014425351 -19.635992 0 1631200 -19.635992 -19.635992 -1.2694624e-05 -2.4793354e-05 -3.6822878e-06 -9.6082307e-06 -19.635992 0 1631259 -19.635992 -19.635992 1.1955888e-05 -3.1903822e-06 1.5808266e-05 2.324978e-05 -19.635992 0 Loop time of 9.91943 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6354350155 -19.6359916062 -19.6359916062 Force two-norm initial, final = 0.133927 1.1962e-07 Force max component initial, final = 0.13096 9.77789e-08 Final line search alpha, max atom move = 1 9.77789e-08 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6559 | 9.6559 | 9.6559 | 0.0 | 97.34 Neigh | 0.053982 | 0.053982 | 0.053982 | 0.0 | 0.54 Comm | 0.056495 | 0.056495 | 0.056495 | 0.0 | 0.57 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.01 Other | | 0.1521 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134406 ave 134406 max 134406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134406 Ave neighs/atom = 1158.67 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631259 -19.629674 -19.629674 7.92612 -2.5362589 1.5375723 24.777047 -19.629674 0 1631300 -19.630017 -19.630017 1.3894229 4.0330402 0.70569655 -0.57046803 -19.630017 0 1631400 -19.630033 -19.630033 0.020998541 0.020866652 0.040064402 0.0020645685 -19.630033 0 1631500 -19.630033 -19.630033 0.0047289294 0.0023843569 0.0049294146 0.0068730168 -19.630033 0 1631600 -19.630033 -19.630033 -0.00066251667 -0.009690328 0.0024436759 0.0052591021 -19.630033 0 1631700 -19.630033 -19.630033 5.1854581e-05 -0.0002491165 0.0025404108 -0.0021357305 -19.630033 0 1631800 -19.630033 -19.630033 3.6030285e-05 9.2614489e-05 8.5771797e-05 -7.029543e-05 -19.630033 0 1631900 -19.630033 -19.630033 2.4163145e-06 4.8274692e-06 1.7489019e-06 6.7257258e-07 -19.630033 0 1631965 -19.630033 -19.630033 1.7667881e-10 2.4953038e-09 -9.1179079e-10 -1.0534766e-09 -19.630033 0 Loop time of 10.5679 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6296738301 -19.6300331013 -19.6300331013 Force two-norm initial, final = 0.106634 5.97537e-10 Force max component initial, final = 0.104238 1.43779e-10 Final line search alpha, max atom move = 0.5 7.18894e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.294 | 10.294 | 10.294 | 0.0 | 97.41 Neigh | 0.050751 | 0.050751 | 0.050751 | 0.0 | 0.48 Comm | 0.060415 | 0.060415 | 0.060415 | 0.0 | 0.57 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.01 Other | | 0.1614 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134401 ave 134401 max 134401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134401 Ave neighs/atom = 1158.63 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631965 -19.625411 -19.625411 5.8503883 -1.9493449 1.1401151 18.360395 -19.625411 0 1632000 -19.625601 -19.625601 0.5634958 0.86109836 0.55672178 0.27266727 -19.625601 0 1632100 -19.62561 -19.62561 0.26101682 0.076011147 0.062236442 0.64480287 -19.62561 0 1632200 -19.625612 -19.625612 -0.21376227 -0.23690345 -0.22727303 -0.17711032 -19.625612 0 1632300 -19.625612 -19.625612 -0.059558487 0.0013238942 0.068463036 -0.24846239 -19.625612 0 1632400 -19.625614 -19.625614 0.033776264 0.055283486 0.02528896 0.020756347 -19.625614 0 1632500 -19.625614 -19.625614 0.021570963 -0.0031288787 0.057241512 0.010600256 -19.625614 0 1632600 -19.625614 -19.625614 0.052912695 0.029185941 0.089685673 0.03986647 -19.625614 0 1632700 -19.625614 -19.625614 0.040563829 0.013704888 0.13471519 -0.02672859 -19.625614 0 1632800 -19.625614 -19.625614 0.0069267618 0.0079643066 0.0064548875 0.0063610912 -19.625614 0 1632900 -19.625614 -19.625614 0.0014599697 0.00078832583 4.1559352e-05 0.003550024 -19.625614 0 1633000 -19.625614 -19.625614 -8.2612753e-06 3.3711608e-05 -9.2288889e-05 3.3793455e-05 -19.625614 0 1633100 -19.625614 -19.625614 2.4572421e-06 2.4431322e-06 3.2468217e-06 1.6817723e-06 -19.625614 0 1633200 -19.625614 -19.625614 2.7206537e-09 2.5363997e-09 2.6170353e-09 3.008526e-09 -19.625614 0 1633260 -19.625614 -19.625614 -1.5361725e-10 5.3709087e-11 -2.129753e-10 -3.0158554e-10 -19.625614 0 Loop time of 19.3274 on 1 procs for 1295 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6254114061 -19.62561439 -19.62561439 Force two-norm initial, final = 0.0790747 2.01062e-12 Force max component initial, final = 0.0772639 1.26913e-12 Final line search alpha, max atom move = 1 1.26913e-12 Iterations, force evaluations = 1295 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.884 | 18.884 | 18.884 | 0.0 | 97.70 Neigh | 0.037884 | 0.037884 | 0.037884 | 0.0 | 0.20 Comm | 0.1072 | 0.1072 | 0.1072 | 0.0 | 0.55 Output | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.00 Modify | 0.001364 | 0.001364 | 0.001364 | 0.0 | 0.01 Other | | 0.2969 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134358 ave 134358 max 134358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134358 Ave neighs/atom = 1158.26 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 : 1633260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633260 -19.62262 -19.62262 3.8033919 -1.3225396 0.74081681 11.991898 -19.62262 0 1633300 -19.622707 -19.622707 0.18767472 0.0026848933 0.63013597 -0.069796708 -19.622707 0 1633400 -19.622709 -19.622709 0.052815468 0.092110552 -0.13384262 0.20017847 -19.622709 0 1633500 -19.62271 -19.62271 -0.080162679 -0.1263219 -0.11116301 -0.0030031304 -19.62271 0 1633600 -19.62271 -19.62271 0.050990876 0.02197337 0.28254463 -0.15154537 -19.62271 0 1633700 -19.622712 -19.622712 0.0084535612 0.0031909432 0.05829493 -0.036125189 -19.622712 0 1633800 -19.622712 -19.622712 0.0064168284 0.0095012228 0.017251477 -0.0075022146 -19.622712 0 1633900 -19.622712 -19.622712 0.0137478 0.012959165 0.0045229684 0.023761266 -19.622712 0 1634000 -19.622712 -19.622712 -0.0051836029 0.016999033 -0.0096859641 -0.022863878 -19.622712 0 1634100 -19.622712 -19.622712 -5.4162362e-05 0.00011691489 0.00020191775 -0.00048131973 -19.622712 0 1634172 -19.622712 -19.622712 -2.1304778e-05 -0.00017663156 -0.00017058965 0.00028330688 -19.622712 0 Loop time of 13.609 on 1 procs for 912 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6226198912 -19.6227119277 -19.6227119277 Force two-norm initial, final = 0.0517102 1.63699e-06 Force max component initial, final = 0.0504745 1.19245e-06 Final line search alpha, max atom move = 1 1.19245e-06 Iterations, force evaluations = 912 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.288 | 13.288 | 13.288 | 0.0 | 97.64 Neigh | 0.034793 | 0.034793 | 0.034793 | 0.0 | 0.26 Comm | 0.076214 | 0.076214 | 0.076214 | 0.0 | 0.56 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.01 Other | | 0.209 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134305 ave 134305 max 134305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134305 Ave neighs/atom = 1157.8 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 : 1634172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634172 -19.621275 -19.621275 1.8691443 -0.59795076 0.35673923 5.8486443 -19.621275 0 1634200 -19.6213 -19.6213 -0.054919645 -0.02092191 -0.090106978 -0.053730047 -19.6213 0 1634300 -19.621301 -19.621301 -0.084722629 -0.14552535 -0.098504647 -0.010137893 -19.621301 0 1634400 -19.621301 -19.621301 -0.074515428 -0.069761243 -0.0032187534 -0.15056629 -19.621301 0 1634500 -19.621302 -19.621302 -0.059519052 -0.0033594163 -0.11647439 -0.05872335 -19.621302 0 1634600 -19.621302 -19.621302 0.043665555 0.073750358 0.044082411 0.013163895 -19.621302 0 1634700 -19.621303 -19.621303 0.027548739 0.028560716 0.038639593 0.015445907 -19.621303 0 1634800 -19.621303 -19.621303 0.01905306 0.019580931 -0.019454151 0.057032398 -19.621303 0 1634900 -19.621303 -19.621303 -0.0023025035 0.017151392 0.015689188 -0.03974809 -19.621303 0 1635000 -19.621303 -19.621303 -0.0043443848 0.001286919 0.0035595418 -0.017879615 -19.621303 0 1635100 -19.621303 -19.621303 -0.0016638367 -2.1609479e-05 -0.0010462211 -0.0039236796 -19.621303 0 1635200 -19.621303 -19.621303 -0.00068850049 -0.00051926097 -0.00030066386 -0.0012455766 -19.621303 0 1635300 -19.621303 -19.621303 -6.1588935e-05 -0.0005777783 0.00063333066 -0.00024031917 -19.621303 0 1635400 -19.621303 -19.621303 -1.1528759e-06 -9.8778188e-06 1.1203764e-05 -4.7845731e-06 -19.621303 0 1635500 -19.621303 -19.621303 -5.5018788e-08 -1.8925742e-07 4.7023044e-07 -4.4602938e-07 -19.621303 0 1635594 -19.621303 -19.621303 4.1673654e-09 7.3290954e-09 9.1347026e-10 4.2595304e-09 -19.621303 0 Loop time of 21.5949 on 1 procs for 1422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6212753476 -19.6213025505 -19.6213025505 Force two-norm initial, final = 0.0252886 4.94635e-11 Force max component initial, final = 0.0246206 3.0855e-11 Final line search alpha, max atom move = 1 3.0855e-11 Iterations, force evaluations = 1422 2839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.137 | 21.137 | 21.137 | 0.0 | 97.88 Neigh | 0.019313 | 0.019313 | 0.019313 | 0.0 | 0.09 Comm | 0.11902 | 0.11902 | 0.11902 | 0.0 | 0.55 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.00 Modify | 0.0015116 | 0.0015116 | 0.0015116 | 0.0 | 0.01 Other | | 0.318 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134269 ave 134269 max 134269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134269 Ave neighs/atom = 1157.49 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 : 1635594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635594 -19.621366 -19.621366 -0.069207329 0.050579627 -0.0056010326 -0.25260058 -19.621366 0 1635600 -19.62137 -19.62137 0.18358025 0.41939273 -0.36997993 0.50132796 -19.62137 0 1635700 -19.621373 -19.621373 -0.014377446 -0.10799461 -0.046062762 0.11092503 -19.621373 0 1635800 -19.621373 -19.621373 0.14783339 0.1476247 0.076799907 0.21907557 -19.621373 0 1635900 -19.621373 -19.621373 0.017583883 0.027666553 0.057155 -0.032069904 -19.621373 0 1636000 -19.621373 -19.621373 0.00227593 0.0048053907 -0.0012257502 0.0032481494 -19.621373 0 1636100 -19.621373 -19.621373 -0.0014396179 0.0007298464 -0.0032484303 -0.0018002698 -19.621373 0 1636200 -19.621373 -19.621373 0.001243546 0.0029352823 -0.00091005301 0.0017054087 -19.621373 0 1636300 -19.621373 -19.621373 -0.00034091462 -0.00094410809 -0.00055595812 0.00047732234 -19.621373 0 1636400 -19.621373 -19.621373 2.4464762e-05 -3.7921653e-05 -0.00013366855 0.00024498449 -19.621373 0 1636409 -19.621373 -19.621373 7.6054232e-05 0.00013119592 0.00012825292 -3.1286146e-05 -19.621373 0 Loop time of 12.3959 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6213658239 -19.6213728573 -19.6213728573 Force two-norm initial, final = 0.00271075 8.18898e-07 Force max component initial, final = 0.00106343 5.52322e-07 Final line search alpha, max atom move = 1 5.52322e-07 Iterations, force evaluations = 815 1627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.145 | 12.145 | 12.145 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067965 | 0.067965 | 0.067965 | 0.0 | 0.55 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.01 Other | | 0.1817 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134249 ave 134249 max 134249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134249 Ave neighs/atom = 1157.32 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 : 1636409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636409 -19.622893 -19.622893 -1.9335054 0.71337022 -0.372922 -6.1409643 -19.622893 0 1636500 -19.622922 -19.622922 -0.23726179 -0.25535227 -0.24112439 -0.21530871 -19.622922 0 1636600 -19.622923 -19.622923 0.22011823 0.075222963 0.17773847 0.40739327 -19.622923 0 1636700 -19.622923 -19.622923 -0.012757478 0.013776088 0.042507815 -0.094556338 -19.622923 0 1636800 -19.622923 -19.622923 0.0033972123 -0.016637964 -0.007218079 0.03404768 -19.622923 0 1636900 -19.622923 -19.622923 0.0017649583 6.5414769e-05 0.015761393 -0.010531933 -19.622923 0 1637000 -19.622923 -19.622923 0.00054726649 0.00055191638 0.00061667222 0.00047321086 -19.622923 0 1637100 -19.622923 -19.622923 0.0001090384 -0.0002282339 -0.00016438152 0.00071973062 -19.622923 0 1637144 -19.622923 -19.622923 -2.9349412e-05 7.8988916e-05 -0.00025539164 8.8354487e-05 -19.622923 0 Loop time of 11.191 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6228929276 -19.6229233017 -19.6229233017 Force two-norm initial, final = 0.0265712 1.72866e-06 Force max component initial, final = 0.0258529 1.0751e-06 Final line search alpha, max atom move = 1 1.0751e-06 Iterations, force evaluations = 735 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.945 | 10.945 | 10.945 | 0.0 | 97.80 Neigh | 0.019676 | 0.019676 | 0.019676 | 0.0 | 0.18 Comm | 0.062099 | 0.062099 | 0.062099 | 0.0 | 0.55 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.00 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.01 Other | | 0.1634 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134268 ave 134268 max 134268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134268 Ave neighs/atom = 1157.48 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 : 1637144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637144 -19.625872 -19.625872 -3.7797652 1.3016782 -0.73075567 -11.910218 -19.625872 0 1637200 -19.625964 -19.625964 0.2112603 0.039233225 0.18655443 0.40799324 -19.625964 0 1637300 -19.625968 -19.625968 0.035656684 0.082787511 0.018807768 0.0053747728 -19.625968 0 1637400 -19.625968 -19.625968 -0.080940728 -0.037836776 -0.16678142 -0.038203984 -19.625968 0 1637500 -19.625968 -19.625968 0.014668291 0.059403819 0.04207472 -0.057473666 -19.625968 0 1637600 -19.625968 -19.625968 -0.0049981514 -0.0044106155 -0.0045176229 -0.0060662158 -19.625968 0 1637700 -19.625968 -19.625968 0.002067635 0.0012260173 0.0021583564 0.0028185313 -19.625968 0 1637800 -19.625968 -19.625968 -0.001193905 -0.0012849347 -0.0019456213 -0.00035115884 -19.625968 0 1637860 -19.625968 -19.625968 3.1843696e-08 1.1625208e-06 -1.3265737e-06 2.5958402e-07 -19.625968 0 Loop time of 10.9056 on 1 procs for 716 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 = -19.6258715935 -19.6259679445 -19.6259679445 Force two-norm initial, final = 0.0513335 8.94575e-08 Force max component initial, final = 0.0501372 1.71538e-08 Final line search alpha, max atom move = 0.5 8.57688e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.656 | 10.656 | 10.656 | 0.0 | 97.71 Neigh | 0.027721 | 0.027721 | 0.027721 | 0.0 | 0.25 Comm | 0.061211 | 0.061211 | 0.061211 | 0.0 | 0.56 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.01 Other | | 0.1594 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134260 ave 134260 max 134260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134260 Ave neighs/atom = 1157.41 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 : 1637860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637860 -19.630327 -19.630327 -5.5762289 1.822053 -1.0872917 -17.463448 -19.630327 0 1637900 -19.630516 -19.630516 -1.6969708 -1.1886476 -2.8947829 -1.0074819 -19.630516 0 1638000 -19.63053 -19.63053 0.020789897 0.015320981 0.028377155 0.018671554 -19.63053 0 1638100 -19.630531 -19.630531 0.014626275 0.012341258 0.02115262 0.010384947 -19.630531 0 1638200 -19.630531 -19.630531 0.0068405968 0.0059086036 0.0044078316 0.010205355 -19.630531 0 1638300 -19.630531 -19.630531 0.026204864 0.0021270087 0.042569065 0.033918519 -19.630531 0 1638400 -19.630531 -19.630531 -0.010596975 -0.01245242 -0.00707829 -0.012260216 -19.630531 0 1638500 -19.630531 -19.630531 0.00029388662 0.00084275115 -1.1436194e-05 5.0344908e-05 -19.630531 0 1638572 -19.630531 -19.630531 -7.3215396e-07 -8.345776e-07 -5.2014053e-07 -8.4174374e-07 -19.630531 0 Loop time of 10.8965 on 1 procs for 712 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 = -19.6303273566 -19.6305307463 -19.6305307463 Force two-norm initial, final = 0.0751893 8.89667e-08 Force max component initial, final = 0.0735034 2.00806e-08 Final line search alpha, max atom move = 0.5 1.00403e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.611 | 10.611 | 10.611 | 0.0 | 97.38 Neigh | 0.063302 | 0.063302 | 0.063302 | 0.0 | 0.58 Comm | 0.062586 | 0.062586 | 0.062586 | 0.0 | 0.57 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.01 Other | | 0.1584 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134337 ave 134337 max 134337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134337 Ave neighs/atom = 1158.08 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 : 1638572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638572 -19.636286 -19.636286 -7.3443919 2.2657172 -1.433373 -22.86552 -19.636286 0 1638600 -19.636589 -19.636589 -1.664938 -2.4931926 -0.55027629 -1.9513452 -19.636589 0 1638700 -19.63663 -19.63663 -0.028676935 0.22895809 -0.17128304 -0.14370586 -19.63663 0 1638800 -19.636633 -19.636633 -0.054453503 -0.012407755 -0.0094821315 -0.14147062 -19.636633 0 1638900 -19.636634 -19.636634 -0.070069133 -0.062939439 -0.11150091 -0.035767046 -19.636634 0 1639000 -19.636635 -19.636635 -0.025055475 -0.025400798 -0.019837001 -0.029928626 -19.636635 0 1639100 -19.636635 -19.636635 -0.0019603148 -0.0022307622 -0.00012253798 -0.0035276442 -19.636635 0 1639200 -19.636635 -19.636635 -0.004872379 -0.0020338681 -0.012622743 3.9473796e-05 -19.636635 0 1639300 -19.636635 -19.636635 -0.001498909 -0.0036429022 -0.0024565837 0.0016027588 -19.636635 0 1639400 -19.636635 -19.636635 -0.00027676138 -0.00022093962 0.00010394146 -0.000713286 -19.636635 0 1639500 -19.636635 -19.636635 0.00027910007 0.00026610431 0.00025152107 0.00031967483 -19.636635 0 1639562 -19.636635 -19.636635 -6.3013074e-05 -0.00027553186 -0.00012613484 0.00021262748 -19.636635 0 Loop time of 15.1641 on 1 procs for 990 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6362855866 -19.6366348205 -19.6366348205 Force two-norm initial, final = 0.0983664 1.56507e-06 Force max component initial, final = 0.0962203 1.1591e-06 Final line search alpha, max atom move = 1 1.1591e-06 Iterations, force evaluations = 990 1979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.788 | 14.788 | 14.788 | 0.0 | 97.52 Neigh | 0.066207 | 0.066207 | 0.066207 | 0.0 | 0.44 Comm | 0.086609 | 0.086609 | 0.086609 | 0.0 | 0.57 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.01 Other | | 0.2216 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134393 ave 134393 max 134393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134393 Ave neighs/atom = 1158.56 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1639562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639562 -19.643754 -19.643754 -8.9769379 2.6149619 -1.7360716 -27.809704 -19.643754 0 1639600 -19.644235 -19.644235 -0.44431771 -0.71332204 -0.99397292 0.37434181 -19.644235 0 1639700 -19.644279 -19.644279 0.025499269 0.035482809 0.012541184 0.028473813 -19.644279 0 1639800 -19.64428 -19.64428 0.073327601 0.12219073 0.097926595 -0.00013452655 -19.64428 0 1639900 -19.64428 -19.64428 0.014695056 -0.048122461 0.090205699 0.0020019316 -19.64428 0 1640000 -19.644281 -19.644281 -0.00069390954 -0.0021017436 0.0036451961 -0.0036251811 -19.644281 0 1640100 -19.644281 -19.644281 0.00030543144 0.00047611756 0.00024320585 0.00019697091 -19.644281 0 1640200 -19.644281 -19.644281 4.4936205e-05 5.2031713e-05 1.2472833e-05 7.0304068e-05 -19.644281 0 1640274 -19.644281 -19.644281 2.0286734e-06 1.937356e-06 1.9753525e-06 2.1733116e-06 -19.644281 0 Loop time of 10.928 on 1 procs for 712 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 = -19.6437542299 -19.6442805819 -19.6442805819 Force two-norm initial, final = 0.119568 4.54358e-08 Force max component initial, final = 0.116993 1.06164e-08 Final line search alpha, max atom move = 0.5 5.30818e-09 Iterations, force evaluations = 712 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.618 | 10.618 | 10.618 | 0.0 | 97.16 Neigh | 0.086037 | 0.086037 | 0.086037 | 0.0 | 0.79 Comm | 0.063764 | 0.063764 | 0.063764 | 0.0 | 0.58 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.01 Other | | 0.1591 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134416 ave 134416 max 134416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134416 Ave neighs/atom = 1158.76 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640274 -19.652686 -19.652686 -10.494826 2.8258062 -2.0247412 -32.285543 -19.652686 0 1640300 -19.653326 -19.653326 -5.0466475 -4.4638134 -2.2363177 -8.4398116 -19.653326 0 1640400 -19.653406 -19.653406 0.11933153 0.20075174 0.048148167 0.10909469 -19.653406 0 1640500 -19.653408 -19.653408 -0.077946913 -0.011704201 -0.075509638 -0.1466269 -19.653408 0 1640600 -19.653408 -19.653408 0.0090124808 -0.0017495716 -0.058594018 0.087381032 -19.653408 0 1640700 -19.653408 -19.653408 -0.0091845027 0.014641831 -0.034657478 -0.0075378607 -19.653408 0 1640800 -19.653408 -19.653408 -1.9899753e-05 2.6975905e-05 -6.3161344e-05 -2.351382e-05 -19.653408 0 1640831 -19.653408 -19.653408 7.1899378e-06 8.4268178e-06 8.2785142e-06 4.8644815e-06 -19.653408 0 Loop time of 8.59564 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6526858046 -19.6534079189 -19.6534079189 Force two-norm initial, final = 0.138716 7.2177e-08 Force max component initial, final = 0.135776 3.54226e-08 Final line search alpha, max atom move = 1 3.54226e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.311 | 8.311 | 8.311 | 0.0 | 96.69 Neigh | 0.1074 | 0.1074 | 0.1074 | 0.0 | 1.25 Comm | 0.052112 | 0.052112 | 0.052112 | 0.0 | 0.61 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.01 Other | | 0.1244 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134483 ave 134483 max 134483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134483 Ave neighs/atom = 1159.34 Neighbor list builds = 55 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640831 -19.662929 -19.662929 -11.783415 2.8064841 -2.2675815 -35.889147 -19.662929 0 1640900 -19.663809 -19.663809 0.69320213 0.10613983 0.72204283 1.2514237 -19.663809 0 1641000 -19.663837 -19.663837 0.17848692 0.20271967 0.24276066 0.08998043 -19.663837 0 1641100 -19.663837 -19.663837 0.033185088 0.093440529 -0.042148633 0.048263367 -19.663837 0 1641200 -19.663837 -19.663837 0.016446055 0.026848176 0.026337382 -0.0038473934 -19.663837 0 1641300 -19.663837 -19.663837 0.0028080746 0.002155629 0.0020954798 0.004173115 -19.663837 0 1641400 -19.663837 -19.663837 0.0012584228 -0.0022630129 -0.003304478 0.0093427593 -19.663837 0 1641500 -19.663837 -19.663837 -0.00047490489 -0.0017412094 -0.0013280715 0.0016445663 -19.663837 0 1641552 -19.663837 -19.663837 -3.0084139e-06 4.3092787e-05 -4.08169e-05 -1.1301128e-05 -19.663837 0 Loop time of 11.0823 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6629289562 -19.6638372331 -19.6638372331 Force two-norm initial, final = 0.154067 5.61011e-07 Force max component initial, final = 0.150872 1.8106e-07 Final line search alpha, max atom move = 0.5 9.053e-08 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.769 | 10.769 | 10.769 | 0.0 | 97.17 Neigh | 0.086498 | 0.086498 | 0.086498 | 0.0 | 0.78 Comm | 0.064775 | 0.064775 | 0.064775 | 0.0 | 0.58 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.01 Other | | 0.1611 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134582 ave 134582 max 134582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134582 Ave neighs/atom = 1160.19 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 : 1641552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641552 -19.674131 -19.674131 -12.586253 2.5829568 -2.3589899 -37.982726 -19.674131 0 1641600 -19.675117 -19.675117 1.0265866 0.86132904 -0.63782616 2.8562569 -19.675117 0 1641700 -19.675154 -19.675154 0.3201693 -0.2571684 0.58436143 0.63331487 -19.675154 0 1641800 -19.675165 -19.675165 0.12633153 0.063951762 0.28940732 0.025635516 -19.675165 0 1641900 -19.675166 -19.675166 0.11040555 0.21393388 -0.012320916 0.12960368 -19.675166 0 1642000 -19.675166 -19.675166 0.03812123 0.03748025 -0.0084823921 0.085365831 -19.675166 0 1642100 -19.675166 -19.675166 0.010335145 0.0082846346 0.014944505 0.007776294 -19.675166 0 1642200 -19.675166 -19.675166 -0.007031141 -0.010913254 -0.004854502 -0.0053256664 -19.675166 0 1642300 -19.675166 -19.675166 0.014326919 0.0092815123 0.012863574 0.020835671 -19.675166 0 1642400 -19.675166 -19.675166 -9.333924e-05 3.3186555e-05 -8.9425478e-05 -0.0002237788 -19.675166 0 1642500 -19.675166 -19.675166 5.4418972e-06 3.3948322e-06 4.4342477e-06 8.4966116e-06 -19.675166 0 1642600 -19.675166 -19.675166 -2.0570555e-06 5.2647576e-07 -1.3521204e-06 -5.3455219e-06 -19.675166 0 1642609 -19.675166 -19.675166 -1.6945413e-09 -1.6345482e-08 1.9956595e-08 -8.6947376e-09 -19.675166 0 Loop time of 16.2373 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6741306601 -19.6751663692 -19.6751663692 Force two-norm initial, final = 0.162912 3.57745e-09 Force max component initial, final = 0.159603 6.73043e-10 Final line search alpha, max atom move = 0.5 3.36521e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.781 | 15.781 | 15.781 | 0.0 | 97.19 Neigh | 0.12319 | 0.12319 | 0.12319 | 0.0 | 0.76 Comm | 0.094831 | 0.094831 | 0.094831 | 0.0 | 0.58 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0011687 | 0.0011687 | 0.0011687 | 0.0 | 0.01 Other | | 0.2368 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134626 ave 134626 max 134626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134626 Ave neighs/atom = 1160.57 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 : 1642609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642609 -19.685607 -19.685607 -12.613399 2.1083164 -2.2558428 -37.692671 -19.685607 0 1642700 -19.686633 -19.686633 0.1575285 0.14740716 0.1648032 0.16037515 -19.686633 0 1642800 -19.686643 -19.686643 0.0027426825 0.011828125 0.075053521 -0.078653599 -19.686643 0 1642900 -19.686643 -19.686643 0.058589929 0.043288978 0.070114145 0.062366663 -19.686643 0 1643000 -19.686643 -19.686643 0.0017316348 0.0079921063 0.0038848566 -0.0066820585 -19.686643 0 1643100 -19.686643 -19.686643 -0.0035762511 -0.00089790238 -0.0026308393 -0.0072000115 -19.686643 0 1643200 -19.686643 -19.686643 -0.0042039903 -0.0043496475 -0.0063403823 -0.001921941 -19.686643 0 1643300 -19.686643 -19.686643 -0.00059674786 -0.0015772819 -0.0034421023 0.0032291406 -19.686643 0 1643400 -19.686643 -19.686643 -0.00022961256 -0.0015018186 0.00059533232 0.00021764862 -19.686643 0 1643500 -19.686643 -19.686643 -0.00047192813 -5.8432325e-05 -0.00071185413 -0.00064549794 -19.686643 0 1643600 -19.686643 -19.686643 6.1938025e-05 7.9334076e-05 4.9572974e-05 5.6907025e-05 -19.686643 0 1643666 -19.686643 -19.686643 -1.8593655e-07 -1.9941848e-07 -1.4610831e-07 -2.1228286e-07 -19.686643 0 Loop time of 16.2138 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6856070411 -19.6866433363 -19.6866433363 Force two-norm initial, final = 0.161522 3.83994e-08 Force max component initial, final = 0.158313 7.42326e-09 Final line search alpha, max atom move = 0.5 3.71163e-09 Iterations, force evaluations = 1057 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.778 | 15.778 | 15.778 | 0.0 | 97.31 Neigh | 0.1053 | 0.1053 | 0.1053 | 0.0 | 0.65 Comm | 0.093499 | 0.093499 | 0.093499 | 0.0 | 0.58 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.0011256 | 0.0011256 | 0.0011256 | 0.0 | 0.01 Other | | 0.2358 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134756 ave 134756 max 134756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134756 Ave neighs/atom = 1161.69 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1643666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643666 -19.696219 -19.696219 -11.436636 1.3417192 -1.8200744 -33.831553 -19.696219 0 1643700 -19.696998 -19.696998 0.59612329 -1.6581076 3.3492275 0.097249897 -19.696998 0 1643800 -19.697068 -19.697068 -0.13357783 -0.042838074 -0.21329856 -0.14459687 -19.697068 0 1643900 -19.697068 -19.697068 0.061833894 0.058151887 0.12372005 0.0036297472 -19.697068 0 1644000 -19.697068 -19.697068 0.010919589 0.012393921 0.020482928 -0.00011808306 -19.697068 0 1644100 -19.697068 -19.697068 -0.0010855685 -0.0029974526 0.0010268291 -0.0012860819 -19.697068 0 1644200 -19.697068 -19.697068 0.00012864164 0.0016221488 -0.00080133917 -0.00043488472 -19.697068 0 1644300 -19.697068 -19.697068 0.00036891069 0.00065966499 -0.00027187771 0.00071894479 -19.697068 0 1644378 -19.697068 -19.697068 1.1119631e-06 1.4355187e-06 1.1436841e-06 7.5668658e-07 -19.697068 0 Loop time of 10.9895 on 1 procs for 712 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 = -19.6962185065 -19.6970684056 -19.6970684056 Force two-norm initial, final = 0.144839 1.08954e-07 Force max component initial, final = 0.142033 1.80293e-08 Final line search alpha, max atom move = 0.5 9.01467e-09 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.647 | 10.647 | 10.647 | 0.0 | 96.89 Neigh | 0.11659 | 0.11659 | 0.11659 | 0.0 | 1.06 Comm | 0.065419 | 0.065419 | 0.065419 | 0.0 | 0.60 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.01 Other | | 0.1591 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134749 ave 134749 max 134749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134749 Ave neighs/atom = 1161.63 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 : 1644378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644378 -19.704378 -19.704378 -8.7103367 0.24301444 -0.96418404 -25.40984 -19.704378 0 1644400 -19.704814 -19.704814 0.19156799 -0.61981154 1.7716281 -0.57711253 -19.704814 0 1644500 -19.704873 -19.704873 -0.18584803 0.024118347 -0.20719642 -0.37446601 -19.704873 0 1644600 -19.704878 -19.704878 -0.0028962728 -0.024054361 0.0024067076 0.012958835 -19.704878 0 1644700 -19.704878 -19.704878 -0.036114258 -0.091343355 -0.072424912 0.055425492 -19.704878 0 1644800 -19.704878 -19.704878 -0.0020298813 0.00017087949 -0.00187883 -0.0043816935 -19.704878 0 1644900 -19.704878 -19.704878 -0.012145847 -0.00090253187 -0.011271249 -0.024263762 -19.704878 0 1645000 -19.704878 -19.704878 -0.00037461733 -0.00015469516 -0.00032972117 -0.00063943565 -19.704878 0 1645100 -19.704878 -19.704878 6.4576035e-06 6.3410011e-06 7.2191784e-06 5.8126309e-06 -19.704878 0 1645125 -19.704878 -19.704878 3.5763723e-06 9.4382192e-06 -1.264492e-05 1.3935818e-05 -19.704878 0 Loop time of 11.4932 on 1 procs for 747 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.704378234 -19.7048781207 -19.7048781207 Force two-norm initial, final = 0.108713 1.07396e-07 Force max component initial, final = 0.106635 5.8487e-08 Final line search alpha, max atom move = 1 5.8487e-08 Iterations, force evaluations = 747 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.169 | 11.169 | 11.169 | 0.0 | 97.18 Neigh | 0.089565 | 0.089565 | 0.089565 | 0.0 | 0.78 Comm | 0.06705 | 0.06705 | 0.06705 | 0.0 | 0.58 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.00 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.01 Other | | 0.1665 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134780 ave 134780 max 134780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134780 Ave neighs/atom = 1161.9 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 : 1645125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645125 -19.708412 -19.708412 -4.1914843 -0.90978976 0.38611541 -12.050778 -19.708412 0 1645200 -19.70857 -19.70857 -0.0046182954 0.39548995 -0.51610745 0.10676262 -19.70857 0 1645300 -19.708574 -19.708574 0.0036199507 0.019735401 -0.0070818797 -0.0017936694 -19.708574 0 1645400 -19.708574 -19.708574 0.00047536216 -0.0027793807 0.0025990974 0.0016063698 -19.708574 0 1645495 -19.708574 -19.708574 -2.5570377e-05 2.769359e-05 -6.0615207e-05 -4.3789513e-05 -19.708574 0 Loop time of 5.6888 on 1 procs for 370 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 = -19.7084124513 -19.7085740995 -19.7085740995 Force two-norm initial, final = 0.0521194 1.02094e-06 Force max component initial, final = 0.0505584 2.54274e-07 Final line search alpha, max atom move = 0.5 1.27137e-07 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.53 | 5.53 | 5.53 | 0.0 | 97.21 Neigh | 0.043037 | 0.043037 | 0.043037 | 0.0 | 0.76 Comm | 0.033043 | 0.033043 | 0.033043 | 0.0 | 0.58 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.01 Other | | 0.08219 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134820 ave 134820 max 134820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134820 Ave neighs/atom = 1162.24 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 : 1645495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645495 -19.707349 -19.707349 1.3493582 -2.1204189 1.9674348 4.2010588 -19.707349 0 1645500 -19.707395 -19.707395 -1.9513624 -8.5021483 4.2403195 -1.5922583 -19.707395 0 1645600 -19.707421 -19.707421 0.1344236 0.044208477 0.17174306 0.18731925 -19.707421 0 1645700 -19.707422 -19.707422 -0.008007044 -0.11882402 0.078803257 0.015999627 -19.707422 0 1645800 -19.707423 -19.707423 -0.0044633218 -0.071243582 0.064281381 -0.0064277646 -19.707423 0 1645900 -19.707423 -19.707423 0.10722623 0.05606589 0.12156786 0.14404494 -19.707423 0 1646000 -19.707424 -19.707424 0.028413115 0.0034933907 -0.039845269 0.12159122 -19.707424 0 1646100 -19.707424 -19.707424 0.021153798 0.087237053 -0.0065251303 -0.017250529 -19.707424 0 1646200 -19.707424 -19.707424 -0.043717871 -0.037559984 -0.061489808 -0.032103821 -19.707424 0 1646300 -19.707424 -19.707424 -0.00020639161 0.0007278177 0.00050284226 -0.0018498348 -19.707424 0 1646400 -19.707424 -19.707424 4.6725738e-05 9.3587895e-06 0.0001537936 -2.2975179e-05 -19.707424 0 1646500 -19.707424 -19.707424 6.4654922e-07 -4.9673137e-06 1.8851296e-06 5.0218318e-06 -19.707424 0 1646552 -19.707424 -19.707424 2.7408105e-09 -3.4832039e-08 8.2746695e-08 -3.9692224e-08 -19.707424 0 Loop time of 16.18 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7073486505 -19.7074240662 -19.7074240662 Force two-norm initial, final = 0.0230473 2.21509e-08 Force max component initial, final = 0.017623 6.22846e-09 Final line search alpha, max atom move = 0.5 3.11423e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.834 | 15.834 | 15.834 | 0.0 | 97.86 Neigh | 0.019439 | 0.019439 | 0.019439 | 0.0 | 0.12 Comm | 0.089258 | 0.089258 | 0.089258 | 0.0 | 0.55 Output | 0.00032139 | 0.00032139 | 0.00032139 | 0.0 | 0.00 Modify | 0.0011861 | 0.0011861 | 0.0011861 | 0.0 | 0.01 Other | | 0.236 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134882 ave 134882 max 134882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134882 Ave neighs/atom = 1162.78 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 : 1646552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646552 -19.701579 -19.701579 6.8007635 -3.1373657 3.4237612 20.115895 -19.701579 0 1646600 -19.701864 -19.701864 0.11930704 0.12717806 0.1280641 0.10267896 -19.701864 0 1646700 -19.701878 -19.701878 0.098225983 0.16654588 0.10545652 0.022675546 -19.701878 0 1646800 -19.701878 -19.701878 -0.048618713 -0.15437726 0.083748171 -0.075227045 -19.701878 0 1646900 -19.701879 -19.701879 -0.0049256692 0.1137536 -0.16005824 0.031527631 -19.701879 0 1647000 -19.701879 -19.701879 0.0079347385 0.021461642 0.031707383 -0.02936481 -19.701879 0 1647100 -19.701879 -19.701879 -0.00964148 -0.010011373 -0.011016547 -0.0078965204 -19.701879 0 1647200 -19.701879 -19.701879 0.0050056262 0.00317532 0.0051608479 0.0066807108 -19.701879 0 1647300 -19.701879 -19.701879 0.0018789776 0.0018391985 0.00013302041 0.0036647138 -19.701879 0 1647400 -19.701879 -19.701879 0.00056188229 0.00057577771 0.00031857488 0.00079129427 -19.701879 0 1647500 -19.701879 -19.701879 1.0191498e-05 5.1708864e-06 1.0698315e-05 1.4705293e-05 -19.701879 0 1647502 -19.701879 -19.701879 -2.8394429e-05 -2.5906212e-05 -3.8633987e-05 -2.0643089e-05 -19.701879 0 Loop time of 14.5731 on 1 procs for 950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.701578806 -19.7018793086 -19.7018793086 Force two-norm initial, final = 0.088347 2.17585e-07 Force max component initial, final = 0.0843873 1.62092e-07 Final line search alpha, max atom move = 1 1.62092e-07 Iterations, force evaluations = 950 1897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.207 | 14.207 | 14.207 | 0.0 | 97.49 Neigh | 0.069916 | 0.069916 | 0.069916 | 0.0 | 0.48 Comm | 0.083015 | 0.083015 | 0.083015 | 0.0 | 0.57 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.01 Other | | 0.2122 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134855 ave 134855 max 134855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134855 Ave neighs/atom = 1162.54 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647502 -19.692656 -19.692656 10.803142 -3.9466965 4.3864489 31.969674 -19.692656 0 1647600 -19.693295 -19.693295 -0.11793517 0.054842946 -0.14073572 -0.26791274 -19.693295 0 1647700 -19.693298 -19.693298 0.10626581 0.077946539 0.00041929719 0.2404316 -19.693298 0 1647800 -19.693299 -19.693299 0.074240511 0.09442566 0.18431138 -0.056015509 -19.693299 0 1647900 -19.6933 -19.6933 0.025500091 0.011519808 0.050514407 0.014466059 -19.6933 0 1648000 -19.6933 -19.6933 0.027657858 0.047589152 -0.011764933 0.047149355 -19.6933 0 1648100 -19.6933 -19.6933 0.010071361 0.021877541 -0.003401169 0.011737711 -19.6933 0 1648200 -19.6933 -19.6933 0.0023119682 0.0030939626 0.0023090063 0.0015329358 -19.6933 0 1648300 -19.6933 -19.6933 -0.0031466969 -0.0056549643 -0.0019328735 -0.001852253 -19.6933 0 1648382 -19.6933 -19.6933 0.0015204067 0.0024164321 0.00090492138 0.0012398664 -19.6933 0 Loop time of 13.5064 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6926557594 -19.6932998554 -19.6932998554 Force two-norm initial, final = 0.138833 1.22254e-05 Force max component initial, final = 0.134141 1.01437e-05 Final line search alpha, max atom move = 1 1.01437e-05 Iterations, force evaluations = 880 1759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.157 | 13.157 | 13.157 | 0.0 | 97.41 Neigh | 0.07483 | 0.07483 | 0.07483 | 0.0 | 0.55 Comm | 0.077271 | 0.077271 | 0.077271 | 0.0 | 0.57 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.01 Other | | 0.196 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134782 ave 134782 max 134782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134782 Ave neighs/atom = 1161.91 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 : 1648382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648382 -19.682392 -19.682392 12.870666 -4.4064779 4.7230267 38.295449 -19.682392 0 1648400 -19.683139 -19.683139 -0.74600795 -0.37809461 -1.0255878 -0.8343414 -19.683139 0 1648500 -19.683268 -19.683268 -0.024598784 0.0006215456 -0.17776773 0.10334984 -19.683268 0 1648600 -19.68327 -19.68327 -0.032249194 -0.14632265 0.12965986 -0.080084789 -19.68327 0 1648700 -19.68327 -19.68327 -0.0033024179 -0.0016332217 -0.0066287552 -0.0016452769 -19.68327 0 1648800 -19.68327 -19.68327 0.014222572 0.037273345 0.025384489 -0.019990118 -19.68327 0 1648900 -19.68327 -19.68327 -0.0029021562 -0.0014868697 -0.0022510043 -0.0049685947 -19.68327 0 1649000 -19.68327 -19.68327 -0.0001023015 -0.00015898726 -0.00021337476 6.5457517e-05 -19.68327 0 1649062 -19.68327 -19.68327 2.1430072e-05 2.0197826e-05 1.5904492e-05 2.81879e-05 -19.68327 0 Loop time of 10.4554 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.682392447 -19.683269909 -19.683269909 Force two-norm initial, final = 0.165808 1.73353e-07 Force max component initial, final = 0.160733 1.18302e-07 Final line search alpha, max atom move = 1 1.18302e-07 Iterations, force evaluations = 680 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.159 | 10.159 | 10.159 | 0.0 | 97.17 Neigh | 0.082278 | 0.082278 | 0.082278 | 0.0 | 0.79 Comm | 0.061177 | 0.061177 | 0.061177 | 0.0 | 0.59 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.01 Other | | 0.1517 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134691 ave 134691 max 134691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134691 Ave neighs/atom = 1161.13 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649062 -19.672165 -19.672165 13.26645 -4.492438 4.5759056 39.715882 -19.672165 0 1649100 -19.673037 -19.673037 -0.0090902512 0.37472961 -1.1231552 0.72115487 -19.673037 0 1649200 -19.673084 -19.673084 -0.14242326 -0.3610308 0.11683312 -0.18307212 -19.673084 0 1649300 -19.673085 -19.673085 0.093845638 0.054888952 0.074786044 0.15186192 -19.673085 0 1649400 -19.673085 -19.673085 0.01675202 0.028830932 -0.0023489278 0.023774056 -19.673085 0 1649500 -19.673085 -19.673085 0.035159474 0.057465312 0.057462532 -0.0094494218 -19.673085 0 1649600 -19.673085 -19.673085 -0.0034666567 0.0054587486 -0.0024609765 -0.013397742 -19.673085 0 1649700 -19.673085 -19.673085 -0.0087884515 -0.010792005 -0.011016356 -0.0045569938 -19.673085 0 1649800 -19.673085 -19.673085 0.0010038168 0.00012192109 0.00022539622 0.0026641332 -19.673085 0 1649900 -19.673085 -19.673085 0.00047572536 0.00088335251 0.00066899269 -0.00012516912 -19.673085 0 1649948 -19.673085 -19.673085 -7.0930528e-05 -0.0002230287 -0.0001477663 0.00015800343 -19.673085 0 Loop time of 13.5891 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6721647612 -19.6730853805 -19.6730853805 Force two-norm initial, final = 0.171756 1.44027e-06 Force max component initial, final = 0.166757 9.36924e-07 Final line search alpha, max atom move = 1 9.36924e-07 Iterations, force evaluations = 886 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.242 | 13.242 | 13.242 | 0.0 | 97.45 Neigh | 0.070198 | 0.070198 | 0.070198 | 0.0 | 0.52 Comm | 0.077828 | 0.077828 | 0.077828 | 0.0 | 0.57 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.00 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.01 Other | | 0.1977 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134655 ave 134655 max 134655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134655 Ave neighs/atom = 1160.82 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 : 1649948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649948 -19.679768 -19.679768 -8.1845938 -1.4059808 1.0133982 -24.161199 -19.679768 0 1650000 -19.680149 -19.680149 -1.3414272 -2.9638466 -0.83790791 -0.22252706 -19.680149 0 1650100 -19.68017 -19.68017 -0.0042091855 -0.0091072811 0.019500116 -0.023020391 -19.68017 0 1650200 -19.680171 -19.680171 -0.070285866 -0.12314499 -0.10171942 0.014006812 -19.680171 0 1650300 -19.680171 -19.680171 -0.031984727 -0.018739982 -0.11185952 0.034645316 -19.680171 0 1650400 -19.680171 -19.680171 -0.0020985914 0.0038750434 -0.011924772 0.001753954 -19.680171 0 1650500 -19.680171 -19.680171 -0.000123939 -9.7137604e-05 -0.00014763194 -0.00012704747 -19.680171 0 1650555 -19.680171 -19.680171 0.00014476522 0.00039386612 6.7906716e-05 -2.7477186e-05 -19.680171 0 Loop time of 9.40138 on 1 procs for 607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6797678451 -19.6801706267 -19.6801706267 Force two-norm initial, final = 0.103454 1.73674e-06 Force max component initial, final = 0.101487 1.65396e-06 Final line search alpha, max atom move = 1 1.65396e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1155 | 9.1155 | 9.1155 | 0.0 | 96.96 Neigh | 0.093427 | 0.093427 | 0.093427 | 0.0 | 0.99 Comm | 0.055889 | 0.055889 | 0.055889 | 0.0 | 0.59 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.01 Other | | 0.1357 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134703 ave 134703 max 134703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134703 Ave neighs/atom = 1161.23 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 : 1650555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650555 -19.670074 -19.670074 12.121479 -4.7660567 4.8965648 36.233928 -19.670074 0 1650600 -19.670805 -19.670805 -0.1806607 -0.4572488 -0.18601707 0.10128377 -19.670805 0 1650700 -19.670845 -19.670845 -0.071870359 -0.010718077 -0.028033617 -0.17685938 -19.670845 0 1650800 -19.670845 -19.670845 -0.047777021 -0.022294356 -0.042014254 -0.079022452 -19.670845 0 1650900 -19.670845 -19.670845 -0.020132755 -0.021166639 -0.016390013 -0.022841612 -19.670845 0 1651000 -19.670845 -19.670845 0.035500177 0.067240078 0.013547823 0.02571263 -19.670845 0 1651100 -19.670845 -19.670845 -0.0081134719 -0.0025762263 -0.015446984 -0.0063172057 -19.670845 0 1651200 -19.670845 -19.670845 0.0033759253 0.0092893201 -0.00053254823 0.0013710042 -19.670845 0 1651300 -19.670845 -19.670845 0.00044601804 0.00084281696 0.00080894769 -0.00031371054 -19.670845 0 1651370 -19.670845 -19.670845 -0.0016786903 -0.0024269836 -0.0023778205 -0.00023126681 -19.670845 0 Loop time of 12.5 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6700742604 -19.6708452051 -19.6708452051 Force two-norm initial, final = 0.157407 1.43696e-05 Force max component initial, final = 0.152155 1.01963e-05 Final line search alpha, max atom move = 1 1.01963e-05 Iterations, force evaluations = 815 1627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.183 | 12.183 | 12.183 | 0.0 | 97.47 Neigh | 0.062526 | 0.062526 | 0.062526 | 0.0 | 0.50 Comm | 0.071394 | 0.071394 | 0.071394 | 0.0 | 0.57 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.00 Modify | 0.0009141 | 0.0009141 | 0.0009141 | 0.0 | 0.01 Other | | 0.1817 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134659 ave 134659 max 134659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134659 Ave neighs/atom = 1160.85 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651370 -19.661945 -19.661945 10.805379 -4.2325941 4.1823181 32.466415 -19.661945 0 1651400 -19.662514 -19.662514 -0.28809128 1.3428918 -1.3655878 -0.84157785 -19.662514 0 1651500 -19.662564 -19.662564 0.034918895 0.035781035 -0.10625288 0.17522852 -19.662564 0 1651600 -19.662564 -19.662564 0.010321628 0.010144354 3.4111653e-05 0.020786418 -19.662564 0 1651700 -19.662564 -19.662564 0.013663499 0.0061374473 0.027086162 0.0077668877 -19.662564 0 1651800 -19.662565 -19.662565 -0.00050042504 -0.0012949285 0.00057887562 -0.00078522224 -19.662565 0 1651900 -19.662565 -19.662565 -0.0019600755 -0.0025910876 -0.0020789559 -0.0012101831 -19.662565 0 1651964 -19.662565 -19.662565 -0.00020663076 -0.0003596744 -0.00027947181 1.9253928e-05 -19.662565 0 Loop time of 9.16134 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.661944999 -19.6625645388 -19.6625645388 Force two-norm initial, final = 0.14093 2.05796e-06 Force max component initial, final = 0.136384 1.51153e-06 Final line search alpha, max atom move = 1 1.51153e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.911 | 8.911 | 8.911 | 0.0 | 97.27 Neigh | 0.063174 | 0.063174 | 0.063174 | 0.0 | 0.69 Comm | 0.053185 | 0.053185 | 0.053185 | 0.0 | 0.58 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.00 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.01 Other | | 0.1332 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134623 ave 134623 max 134623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134623 Ave neighs/atom = 1160.54 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 : 1651964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651964 -19.655205 -19.655205 9.0013264 -3.606804 3.3747526 27.236031 -19.655205 0 1652000 -19.655615 -19.655615 0.034772892 0.95759594 -0.50088742 -0.35238985 -19.655615 0 1652100 -19.655645 -19.655645 0.0051891633 0.038210032 -0.10192688 0.079284341 -19.655645 0 1652200 -19.655645 -19.655645 -0.053170233 -0.21460279 0.032664857 0.022427231 -19.655645 0 1652300 -19.655646 -19.655646 -0.083395342 -0.12737755 -0.010485055 -0.11232342 -19.655646 0 1652400 -19.655646 -19.655646 -0.010025463 -0.011201899 -0.010745039 -0.0081294497 -19.655646 0 1652500 -19.655646 -19.655646 -0.0019638482 -0.0049286117 0.0027366478 -0.0036995806 -19.655646 0 1652600 -19.655646 -19.655646 -0.0097809232 0.0034170415 -0.025089152 -0.0076706588 -19.655646 0 1652700 -19.655646 -19.655646 0.0051298877 0.0057694406 0.0047122439 0.0049079787 -19.655646 0 1652800 -19.655646 -19.655646 0.00017003755 0.00079738778 -0.0011291131 0.00084183797 -19.655646 0 1652900 -19.655646 -19.655646 -0.0012849339 -0.00049728794 -0.0033243857 -3.3128096e-05 -19.655646 0 1653000 -19.655646 -19.655646 -0.00032731586 -4.1821707e-05 -0.00052004774 -0.00042007814 -19.655646 0 1653100 -19.655646 -19.655646 -8.9415387e-06 -1.4350072e-05 1.0464775e-05 -2.2939319e-05 -19.655646 0 1653167 -19.655646 -19.655646 9.1070032e-06 -6.2126279e-06 1.5659749e-05 1.7873889e-05 -19.655646 0 Loop time of 18.3723 on 1 procs for 1203 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6552053377 -19.6556462545 -19.6556462545 Force two-norm initial, final = 0.11821 1.03299e-07 Force max component initial, final = 0.114451 7.51081e-08 Final line search alpha, max atom move = 1 7.51081e-08 Iterations, force evaluations = 1203 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.954 | 17.954 | 17.954 | 0.0 | 97.72 Neigh | 0.046753 | 0.046753 | 0.046753 | 0.0 | 0.25 Comm | 0.10264 | 0.10264 | 0.10264 | 0.0 | 0.56 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.0013459 | 0.0013459 | 0.0013459 | 0.0 | 0.01 Other | | 0.2673 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134597 ave 134597 max 134597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134597 Ave neighs/atom = 1160.32 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 : 1653167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653167 -19.649962 -19.649962 7.0389758 -2.7878128 2.5717506 21.33299 -19.649962 0 1653200 -19.650218 -19.650218 0.075819446 0.16588433 -0.14789964 0.20947365 -19.650218 0 1653300 -19.650237 -19.650237 0.0091597117 0.20597162 0.048182852 -0.22667533 -19.650237 0 1653400 -19.650238 -19.650238 -0.025094557 0.013405825 -0.042105203 -0.046584294 -19.650238 0 1653500 -19.650238 -19.650238 -0.00018370447 -0.0057042667 0.0071175723 -0.001964419 -19.650238 0 1653600 -19.650238 -19.650238 0.00054078684 0.001567447 -0.00094106412 0.00099597764 -19.650238 0 1653676 -19.650238 -19.650238 -0.0012209554 -0.00041121593 -0.0025024728 -0.0007491776 -19.650238 0 Loop time of 7.81376 on 1 procs for 509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6499622448 -19.6502377807 -19.6502377807 Force two-norm initial, final = 0.0925554 1.12556e-05 Force max component initial, final = 0.0896712 1.05211e-05 Final line search alpha, max atom move = 1 1.05211e-05 Iterations, force evaluations = 509 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6117 | 7.6117 | 7.6117 | 0.0 | 97.41 Neigh | 0.042861 | 0.042861 | 0.042861 | 0.0 | 0.55 Comm | 0.044818 | 0.044818 | 0.044818 | 0.0 | 0.57 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.01 Other | | 0.1137 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134524 ave 134524 max 134524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134524 Ave neighs/atom = 1159.69 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 : 1653676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653676 -19.646249 -19.646249 4.9731043 -2.0010012 1.783668 15.136646 -19.646249 0 1653700 -19.646377 -19.646377 0.3203007 0.53187511 0.30510973 0.12391725 -19.646377 0 1653800 -19.646393 -19.646393 -0.10258521 -0.29895381 -0.046222062 0.037420244 -19.646393 0 1653900 -19.646393 -19.646393 -0.029694171 0.015851682 -0.0024172823 -0.10251691 -19.646393 0 1654000 -19.646393 -19.646393 0.023382089 0.1508853 -0.052126269 -0.028612764 -19.646393 0 1654100 -19.646393 -19.646393 -0.0089625338 -0.016273849 -0.0065417478 -0.004072005 -19.646393 0 1654200 -19.646393 -19.646393 -0.00047578531 -0.00011025371 -0.00071206532 -0.0006050369 -19.646393 0 1654300 -19.646393 -19.646393 -0.00015490312 -0.00026256937 -1.9264757e-05 -0.00018287524 -19.646393 0 1654385 -19.646393 -19.646393 5.9638272e-06 7.1809028e-05 -6.4033418e-05 1.0115872e-05 -19.646393 0 Loop time of 10.8911 on 1 procs for 709 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 = -19.6462494591 -19.6463933716 -19.6463933716 Force two-norm initial, final = 0.0656946 6.06918e-07 Force max component initial, final = 0.0636402 3.0197e-07 Final line search alpha, max atom move = 0.5 1.50985e-07 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.631 | 10.631 | 10.631 | 0.0 | 97.61 Neigh | 0.038975 | 0.038975 | 0.038975 | 0.0 | 0.36 Comm | 0.061338 | 0.061338 | 0.061338 | 0.0 | 0.56 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.01 Other | | 0.1586 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134473 ave 134473 max 134473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134473 Ave neighs/atom = 1159.25 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 : 1654385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654385 -19.644072 -19.644072 2.9147957 -1.172274 1.033392 8.883269 -19.644072 0 1654400 -19.644116 -19.644116 -1.4920471 -1.5602328 0.19927459 -3.1151829 -19.644116 0 1654500 -19.644126 -19.644126 0.091408544 0.08001214 0.10281497 0.091398525 -19.644126 0 1654600 -19.644126 -19.644126 -0.043119868 -0.075206046 -0.14871534 0.094561778 -19.644126 0 1654700 -19.644126 -19.644126 -0.062872084 -0.028808587 -0.087826715 -0.071980948 -19.644126 0 1654800 -19.644127 -19.644127 -0.037592272 -0.10512229 0.012625932 -0.020280456 -19.644127 0 1654900 -19.644127 -19.644127 -0.013605673 -0.0016753016 -0.039264066 0.00012234918 -19.644127 0 1655000 -19.644127 -19.644127 -0.0062014185 -0.010124546 0.004826711 -0.013306421 -19.644127 0 1655100 -19.644127 -19.644127 -4.6762183e-05 -0.00054744951 0.00070957821 -0.00030241524 -19.644127 0 1655123 -19.644127 -19.644127 0.00014627245 -0.00019393621 0.00082334592 -0.00019059237 -19.644127 0 Loop time of 11.2872 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6440717191 -19.6441266507 -19.6441266507 Force two-norm initial, final = 0.0386073 4.57795e-06 Force max component initial, final = 0.0373549 3.46255e-06 Final line search alpha, max atom move = 1 3.46255e-06 Iterations, force evaluations = 738 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.027 | 11.027 | 11.027 | 0.0 | 97.69 Neigh | 0.031266 | 0.031266 | 0.031266 | 0.0 | 0.28 Comm | 0.063232 | 0.063232 | 0.063232 | 0.0 | 0.56 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.01 Other | | 0.1652 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134461 ave 134461 max 134461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134461 Ave neighs/atom = 1159.15 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 : 1655123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655123 -19.643426 -19.643426 0.91662297 -0.30181955 0.32994915 2.7217393 -19.643426 0 1655200 -19.643437 -19.643437 -0.052828074 -0.13334842 0.012279459 -0.037415256 -19.643437 0 1655300 -19.643437 -19.643437 0.01398943 0.023021024 0.05489399 -0.035946725 -19.643437 0 1655400 -19.643437 -19.643437 0.0031343115 0.0020815295 0.0018234804 0.0054979245 -19.643437 0 1655500 -19.643437 -19.643437 0.0029490995 0.0033561489 0.002967972 0.0025231776 -19.643437 0 1655600 -19.643437 -19.643437 0.0031919087 0.0037739247 0.0025541578 0.0032476437 -19.643437 0 1655700 -19.643437 -19.643437 0.0015698643 0.00032872014 0.0013633805 0.0030174922 -19.643437 0 1655800 -19.643437 -19.643437 3.3350451e-05 0.00015903053 -0.00033423197 0.00027525279 -19.643437 0 1655829 -19.643437 -19.643437 -4.5533205e-08 -2.5084612e-07 -4.9394532e-08 1.6364104e-07 -19.643437 0 Loop time of 10.7696 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6434257732 -19.6434374547 -19.6434374547 Force two-norm initial, final = 0.0120595 1.72964e-07 Force max component initial, final = 0.0114463 3.53695e-08 Final line search alpha, max atom move = 0.5 1.76848e-08 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.536 | 10.536 | 10.536 | 0.0 | 97.83 Neigh | 0.015706 | 0.015706 | 0.015706 | 0.0 | 0.15 Comm | 0.059401 | 0.059401 | 0.059401 | 0.0 | 0.55 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.01 Other | | 0.1579 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134435 ave 134435 max 134435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134435 Ave neighs/atom = 1158.92 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 : 1655829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655829 -19.64431 -19.64431 -1.0853835 0.47563747 -0.38166912 -3.3501189 -19.64431 0 1655900 -19.644324 -19.644324 -0.14404261 -0.22686494 -0.023965491 -0.18129741 -19.644324 0 1656000 -19.644324 -19.644324 0.032310153 0.010338079 0.02089017 0.06570221 -19.644324 0 1656100 -19.644324 -19.644324 -0.0010222895 -0.0073999157 -0.0072915058 0.011624553 -19.644324 0 1656200 -19.644324 -19.644324 0.00078600715 -0.0046245751 0.0013594205 0.005623176 -19.644324 0 1656300 -19.644324 -19.644324 -0.0016510534 0.0017241357 0.0044874577 -0.011164753 -19.644324 0 1656400 -19.644324 -19.644324 -0.002237109 -0.0030114386 -0.00096545338 -0.0027344349 -19.644324 0 1656500 -19.644324 -19.644324 -0.00069056177 -0.00078633344 -0.00071341015 -0.00057194172 -19.644324 0 1656600 -19.644324 -19.644324 3.3595412e-05 -3.6707559e-05 6.1544949e-07 0.00013687834 -19.644324 0 1656656 -19.644324 -19.644324 2.2234246e-05 5.4188045e-06 1.1283505e-05 5.0000429e-05 -19.644324 0 Loop time of 12.6036 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6443102275 -19.6443244904 -19.6443244904 Force two-norm initial, final = 0.0147584 2.26531e-07 Force max component initial, final = 0.0140894 2.10284e-07 Final line search alpha, max atom move = 1 2.10284e-07 Iterations, force evaluations = 827 1651 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.341 | 12.341 | 12.341 | 0.0 | 97.92 Neigh | 0.007827 | 0.007827 | 0.007827 | 0.0 | 0.06 Comm | 0.069041 | 0.069041 | 0.069041 | 0.0 | 0.55 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.01 Other | | 0.1842 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134500 ave 134500 max 134500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134500 Ave neighs/atom = 1159.48 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 : 1656656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656656 -19.646728 -19.646728 -3.016713 1.2301078 -1.0631828 -9.2170639 -19.646728 0 1656700 -19.646783 -19.646783 0.30531218 0.45260048 -0.32619359 0.78952964 -19.646783 0 1656800 -19.646788 -19.646788 -0.0087452747 0.30877925 -0.39203989 0.057024814 -19.646788 0 1656900 -19.646789 -19.646789 0.10513741 0.1414711 -0.022922936 0.19686406 -19.646789 0 1657000 -19.64679 -19.64679 0.053524312 -0.054878057 0.056994613 0.15845638 -19.64679 0 1657100 -19.64679 -19.64679 -0.034627352 -0.050796352 -0.0086624065 -0.044423297 -19.64679 0 1657200 -19.64679 -19.64679 -0.0084930264 -0.017674954 -0.016208457 0.0084043311 -19.64679 0 1657300 -19.64679 -19.64679 0.0043564979 0.0094575116 -0.0037172173 0.0073291994 -19.64679 0 1657400 -19.64679 -19.64679 -0.00023609847 0.002181604 -0.00038508095 -0.0025048185 -19.64679 0 1657500 -19.64679 -19.64679 1.9168084e-06 3.8169276e-05 -1.9182281e-06 -3.0500623e-05 -19.64679 0 1657600 -19.64679 -19.64679 9.7599627e-06 5.6782293e-05 3.5519954e-05 -6.3022358e-05 -19.64679 0 1657700 -19.64679 -19.64679 2.1734008e-07 2.1975612e-07 1.0889453e-06 -6.5668119e-07 -19.64679 0 1657800 -19.64679 -19.64679 -6.7144251e-07 -1.5039254e-06 -1.3939514e-06 8.8354925e-07 -19.64679 0 1657900 -19.64679 -19.64679 1.8369991e-06 2.3461124e-06 2.3067495e-06 8.5813548e-07 -19.64679 0 1657973 -19.64679 -19.64679 -6.0180627e-07 -2.2081049e-07 -2.8642472e-07 -1.2981836e-06 -19.64679 0 Loop time of 20.0655 on 1 procs for 1317 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6467284624 -19.6467898416 -19.6467898416 Force two-norm initial, final = 0.0400409 5.72556e-09 Force max component initial, final = 0.0387621 5.45949e-09 Final line search alpha, max atom move = 1 5.45949e-09 Iterations, force evaluations = 1317 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.64 | 19.64 | 19.64 | 0.0 | 97.88 Neigh | 0.019605 | 0.019605 | 0.019605 | 0.0 | 0.10 Comm | 0.11041 | 0.11041 | 0.11041 | 0.0 | 0.55 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.0014534 | 0.0014534 | 0.0014534 | 0.0 | 0.01 Other | | 0.2934 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134490 ave 134490 max 134490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134490 Ave neighs/atom = 1159.4 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 : 1657973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657973 -19.650683 -19.650683 -4.8655769 1.9579964 -1.7186376 -14.836089 -19.650683 0 1658000 -19.650818 -19.650818 -0.11804417 -0.25511107 -0.07083195 -0.028189477 -19.650818 0 1658100 -19.650833 -19.650833 -0.04797791 -0.03714898 0.0060607556 -0.11284551 -19.650833 0 1658200 -19.650833 -19.650833 -0.032471708 0.0048738606 -0.0016275942 -0.10066139 -19.650833 0 1658300 -19.650833 -19.650833 -0.012737021 -0.027308002 -0.0013372379 -0.0095658236 -19.650833 0 1658400 -19.650833 -19.650833 0.034958167 0.033431894 0.045606867 0.025835742 -19.650833 0 1658500 -19.650833 -19.650833 0.00011300323 1.6501242e-05 0.00036471872 -4.2210286e-05 -19.650833 0 1658600 -19.650833 -19.650833 3.1619855e-05 3.0899607e-05 6.2908463e-05 1.051495e-06 -19.650833 0 1658683 -19.650833 -19.650833 -9.697328e-09 -4.7139909e-08 1.0471143e-07 -8.6663507e-08 -19.650833 0 Loop time of 10.8454 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6506831692 -19.6508333798 -19.6508333798 Force two-norm initial, final = 0.0643646 1.95161e-08 Force max component initial, final = 0.062386 4.24809e-09 Final line search alpha, max atom move = 0.5 2.12404e-09 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.591 | 10.591 | 10.591 | 0.0 | 97.66 Neigh | 0.035189 | 0.035189 | 0.035189 | 0.0 | 0.32 Comm | 0.060508 | 0.060508 | 0.060508 | 0.0 | 0.56 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.01 Other | | 0.1574 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134540 ave 134540 max 134540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134540 Ave neighs/atom = 1159.83 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 : 1658683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658683 -19.656162 -19.656162 -6.6300391 2.6265831 -2.3899005 -20.1268 -19.656162 0 1658700 -19.656398 -19.656398 0.28010388 -0.066819356 0.9044379 0.0026930853 -19.656398 0 1658800 -19.656436 -19.656436 -0.057350062 -0.022069307 -6.3619064e-05 -0.14991726 -19.656436 0 1658900 -19.656437 -19.656437 -0.14007441 -0.15776097 -0.1024304 -0.16003186 -19.656437 0 1659000 -19.656437 -19.656437 -0.062264769 -0.098104383 -0.075942966 -0.012746957 -19.656437 0 1659100 -19.656438 -19.656438 -0.039725044 -0.024472033 0.0076468312 -0.10234993 -19.656438 0 1659200 -19.656438 -19.656438 -0.0019214533 -0.0081359019 0.00097703946 0.0013945026 -19.656438 0 1659300 -19.656438 -19.656438 -0.0042844608 -0.0057950649 -0.00037442415 -0.0066838934 -19.656438 0 1659400 -19.656438 -19.656438 0.00036900888 0.00101219 0.0010789692 -0.00098413258 -19.656438 0 1659493 -19.656438 -19.656438 0.00010683168 0.0012438568 0.0004132124 -0.0013365741 -19.656438 0 Loop time of 12.4118 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6561619109 -19.6564377421 -19.6564377421 Force two-norm initial, final = 0.0872969 7.9636e-06 Force max component initial, final = 0.0846187 5.6194e-06 Final line search alpha, max atom move = 1 5.6194e-06 Iterations, force evaluations = 810 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.093 | 12.093 | 12.093 | 0.0 | 97.43 Neigh | 0.066465 | 0.066465 | 0.066465 | 0.0 | 0.54 Comm | 0.070853 | 0.070853 | 0.070853 | 0.0 | 0.57 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.01 Other | | 0.1807 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134548 ave 134548 max 134548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134548 Ave neighs/atom = 1159.9 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 : 1659493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659493 -19.663111 -19.663111 -8.2450416 3.2289664 -3.0405569 -24.923534 -19.663111 0 1659500 -19.663397 -19.663397 -0.10464444 -0.68921034 -0.6619837 1.0372607 -19.663397 0 1659600 -19.663526 -19.663526 -0.044219021 0.36584375 0.16032423 -0.65882505 -19.663526 0 1659700 -19.663538 -19.663538 0.0021357518 0.0101759 0.007220165 -0.01098881 -19.663538 0 1659800 -19.663538 -19.663538 0.019413168 0.020320275 0.0071931317 0.030726096 -19.663538 0 1659900 -19.663538 -19.663538 -0.00056242881 -0.002191998 -0.0048001117 0.0053048233 -19.663538 0 1660000 -19.663538 -19.663538 -0.00039634729 -0.00013496647 -0.00027006014 -0.00078401524 -19.663538 0 1660100 -19.663538 -19.663538 7.7945841e-05 6.9970065e-05 4.6338781e-05 0.00011752868 -19.663538 0 1660113 -19.663538 -19.663538 -3.8792127e-05 -4.9984711e-05 -3.5902448e-05 -3.0489221e-05 -19.663538 0 Loop time of 9.55151 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.66311071 -19.6635380633 -19.6635380633 Force two-norm initial, final = 0.108107 2.89806e-07 Force max component initial, final = 0.104761 2.10026e-07 Final line search alpha, max atom move = 1 2.10026e-07 Iterations, force evaluations = 620 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2479 | 9.2479 | 9.2479 | 0.0 | 96.82 Neigh | 0.10701 | 0.10701 | 0.10701 | 0.0 | 1.12 Comm | 0.057331 | 0.057331 | 0.057331 | 0.0 | 0.60 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.01 Other | | 0.1384 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134520 ave 134520 max 134520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134520 Ave neighs/atom = 1159.66 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660113 -19.671387 -19.671387 -9.6374676 3.7023651 -3.6664842 -28.948284 -19.671387 0 1660200 -19.671969 -19.671969 -0.075197407 -0.078920047 -0.11292442 -0.033747757 -19.671969 0 1660300 -19.671972 -19.671972 -0.01396272 -0.0157087 -0.017109581 -0.0090698793 -19.671972 0 1660400 -19.671972 -19.671972 -0.0036629471 -0.0023688788 -0.0067885468 -0.0018314159 -19.671972 0 1660500 -19.671972 -19.671972 0.0012290946 -0.003983252 -0.00089434237 0.0085648782 -19.671972 0 1660600 -19.671972 -19.671972 -0.0013163741 -0.0013564223 -0.0019620087 -0.00063069121 -19.671972 0 1660700 -19.671972 -19.671972 -6.5233742e-05 -6.357095e-05 -5.2761365e-05 -7.9368911e-05 -19.671972 0 1660800 -19.671972 -19.671972 -5.8327433e-06 5.9052151e-06 3.1258797e-05 -5.4662242e-05 -19.671972 0 1660834 -19.671972 -19.671972 4.5524227e-08 5.1065719e-07 -2.5273758e-07 -1.2134693e-07 -19.671972 0 Loop time of 11.0783 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6713874131 -19.6719718468 -19.6719718468 Force two-norm initial, final = 0.125586 9.35697e-09 Force max component initial, final = 0.121642 2.1449e-09 Final line search alpha, max atom move = 0.5 1.07245e-09 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.769 | 10.769 | 10.769 | 0.0 | 97.21 Neigh | 0.083203 | 0.083203 | 0.083203 | 0.0 | 0.75 Comm | 0.064596 | 0.064596 | 0.064596 | 0.0 | 0.58 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.00 Modify | 0.00074291 | 0.00074291 | 0.00074291 | 0.0 | 0.01 Other | | 0.1608 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134576 ave 134576 max 134576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134576 Ave neighs/atom = 1160.14 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 : 1660834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660834 -19.680685 -19.680685 -10.563721 4.1121082 -4.2049118 -31.59836 -19.680685 0 1660900 -19.681363 -19.681363 0.1903552 -0.052521329 0.28874659 0.33484034 -19.681363 0 1661000 -19.681391 -19.681391 -0.58511738 -0.16934201 0.47805638 -2.0640665 -19.681391 0 1661100 -19.681394 -19.681394 -0.068647185 -0.15398276 -0.01871281 -0.033245988 -19.681394 0 1661200 -19.681394 -19.681394 -0.00024098369 -0.00025722534 -5.4361183e-05 -0.00041136455 -19.681394 0 1661300 -19.681394 -19.681394 -6.7996141e-05 -6.2026669e-05 6.6226272e-05 -0.00020818803 -19.681394 0 1661333 -19.681394 -19.681394 -2.2086851e-06 -3.0097697e-06 2.9222187e-06 -6.5385042e-06 -19.681394 0 Loop time of 7.73755 on 1 procs for 499 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 = -19.680685131 -19.6813940105 -19.6813940105 Force two-norm initial, final = 0.137216 9.24481e-08 Force max component initial, final = 0.132732 2.74669e-08 Final line search alpha, max atom move = 0.5 1.37334e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4752 | 7.4752 | 7.4752 | 0.0 | 96.61 Neigh | 0.10274 | 0.10274 | 0.10274 | 0.0 | 1.33 Comm | 0.04706 | 0.04706 | 0.04706 | 0.0 | 0.61 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.00 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.01 Other | | 0.1119 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134652 ave 134652 max 134652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134652 Ave neighs/atom = 1160.79 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 : 1661333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661333 -19.690412 -19.690412 -10.831785 4.3265098 -4.6366616 -32.185204 -19.690412 0 1661400 -19.691114 -19.691114 0.59199986 0.039763565 1.5402206 0.19601538 -19.691114 0 1661500 -19.691143 -19.691143 -0.063161854 0.32937928 0.26236093 -0.78122577 -19.691143 0 1661600 -19.691152 -19.691152 -0.18833965 -0.43090261 -0.29439471 0.16027837 -19.691152 0 1661700 -19.691159 -19.691159 -0.00074907273 0.025496245 0.0084234924 -0.036166956 -19.691159 0 1661800 -19.691159 -19.691159 -0.058015084 -0.012276997 -0.097931108 -0.063837148 -19.691159 0 1661900 -19.691159 -19.691159 -0.014623881 -0.0017761966 -0.031346975 -0.010748472 -19.691159 0 1662000 -19.691159 -19.691159 -0.0073340586 -0.004463981 -0.0095225791 -0.0080156158 -19.691159 0 1662100 -19.691159 -19.691159 0.033301577 0.027681167 0.027473903 0.044749661 -19.691159 0 1662200 -19.691159 -19.691159 -0.0056393693 -0.005772476 -0.0031064215 -0.0080392102 -19.691159 0 1662300 -19.691159 -19.691159 0.0025495238 0.0029074931 0.0016868246 0.0030542538 -19.691159 0 1662400 -19.691159 -19.691159 -2.0611161e-05 -1.1430712e-05 -1.1535783e-05 -3.8866989e-05 -19.691159 0 1662498 -19.691159 -19.691159 9.6642027e-06 1.5563941e-05 1.4954372e-05 -1.5257048e-06 -19.691159 0 Loop time of 17.8575 on 1 procs for 1165 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6904119502 -19.6911588495 -19.6911588495 Force two-norm initial, final = 0.140027 1.53736e-07 Force max component initial, final = 0.135147 6.53209e-08 Final line search alpha, max atom move = 1 6.53209e-08 Iterations, force evaluations = 1165 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.412 | 17.412 | 17.412 | 0.0 | 97.51 Neigh | 0.082538 | 0.082538 | 0.082538 | 0.0 | 0.46 Comm | 0.10104 | 0.10104 | 0.10104 | 0.0 | 0.57 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.01 Other | | 0.2601 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134666 ave 134666 max 134666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134666 Ave neighs/atom = 1160.91 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 : 1662498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662498 -19.699564 -19.699564 -9.9569266 4.408907 -4.7490086 -29.530678 -19.699564 0 1662500 -19.699595 -19.699595 -2.7287446 -3.5867834 -3.6433115 -0.95613887 -19.699595 0 1662600 -19.700199 -19.700199 0.054048819 0.06667016 -0.0011514801 0.096627775 -19.700199 0 1662700 -19.700205 -19.700205 0.20590945 0.18900489 0.15398144 0.274742 -19.700205 0 1662800 -19.700205 -19.700205 0.061582528 0.13533024 0.111498 -0.06208066 -19.700205 0 1662900 -19.700205 -19.700205 0.018895817 0.012421997 0.0091246386 0.035140816 -19.700205 0 1663000 -19.700205 -19.700205 -0.0055188551 -0.0083228356 -0.0047734154 -0.0034603142 -19.700205 0 1663100 -19.700205 -19.700205 -0.00038140327 -0.00010470987 -0.00047196448 -0.00056753546 -19.700205 0 1663200 -19.700205 -19.700205 9.9459951e-05 0.0001289899 0.00010488625 6.4503705e-05 -19.700205 0 1663214 -19.700205 -19.700205 8.072292e-08 -1.0932136e-06 2.6831749e-06 -1.3477926e-06 -19.700205 0 Loop time of 11.0074 on 1 procs for 716 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 = -19.69956421 -19.7002050265 -19.7002050265 Force two-norm initial, final = 0.129047 1.41663e-07 Force max component initial, final = 0.123955 3.61266e-08 Final line search alpha, max atom move = 0.5 1.80633e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.708 | 10.708 | 10.708 | 0.0 | 97.28 Neigh | 0.075265 | 0.075265 | 0.075265 | 0.0 | 0.68 Comm | 0.063638 | 0.063638 | 0.063638 | 0.0 | 0.58 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.01 Other | | 0.1598 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134800 ave 134800 max 134800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134800 Ave neighs/atom = 1162.07 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 : 1663214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663214 -19.706675 -19.706675 -7.5664507 4.2228644 -4.480958 -22.441259 -19.706675 0 1663300 -19.707063 -19.707063 1.256611 0.071205609 0.95568101 2.7429463 -19.707063 0 1663400 -19.707065 -19.707065 0.30368045 0.29219617 0.24622482 0.37262037 -19.707065 0 1663500 -19.707065 -19.707065 -0.010282355 -0.12478802 0.018040969 0.075899981 -19.707065 0 1663600 -19.707065 -19.707065 0.00965555 0.059339111 -0.058395102 0.028022641 -19.707065 0 1663700 -19.707065 -19.707065 0.0105064 0.0026559575 0.020135119 0.008728122 -19.707065 0 1663733 -19.707065 -19.707065 0.00047716357 0.00077192364 0.00035303826 0.00030652881 -19.707065 0 Loop time of 7.96819 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7066746737 -19.7070651931 -19.7070651931 Force two-norm initial, final = 0.0993673 4.09946e-06 Force max component initial, final = 0.0941663 3.23781e-06 Final line search alpha, max atom move = 1 3.23781e-06 Iterations, force evaluations = 519 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.753 | 7.753 | 7.753 | 0.0 | 97.30 Neigh | 0.053154 | 0.053154 | 0.053154 | 0.0 | 0.67 Comm | 0.04599 | 0.04599 | 0.04599 | 0.0 | 0.58 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.01 Other | | 0.1154 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134844 ave 134844 max 134844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134844 Ave neighs/atom = 1162.45 Neighbor list builds = 27 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663733 -19.710045 -19.710045 -3.4258087 3.7088154 -3.6542359 -10.332006 -19.710045 0 1663800 -19.710166 -19.710166 -0.20164369 0.35226275 -0.062930125 -0.8942637 -19.710166 0 1663900 -19.710172 -19.710172 0.32081012 0.27352381 0.26240708 0.42649947 -19.710172 0 1664000 -19.710173 -19.710173 -0.08681727 -0.11423104 -0.048129136 -0.098091631 -19.710173 0 1664100 -19.710174 -19.710174 -0.011523806 0.010417011 -0.018296631 -0.026691799 -19.710174 0 1664200 -19.710174 -19.710174 -0.0052374506 -0.0036210754 -0.023395028 0.011303752 -19.710174 0 1664300 -19.710174 -19.710174 0.0023660976 -0.00052029583 0.014031476 -0.006412887 -19.710174 0 1664400 -19.710174 -19.710174 0.0051088864 0.0068415718 -0.0029655362 0.011450623 -19.710174 0 1664500 -19.710174 -19.710174 0.0071049636 -0.0079195365 0.015541154 0.013693273 -19.710174 0 1664600 -19.710174 -19.710174 0.0024565977 0.004416631 -1.344112e-05 0.0029666031 -19.710174 0 1664700 -19.710174 -19.710174 0.00016921841 0.00027922834 0.00024950643 -2.1079553e-05 -19.710174 0 1664800 -19.710174 -19.710174 0.00011594089 0.00017793063 4.4283955e-05 0.00012560808 -19.710174 0 1664900 -19.710174 -19.710174 6.3167527e-07 2.682568e-06 3.2159435e-06 -4.0034856e-06 -19.710174 0 1664958 -19.710174 -19.710174 1.3300222e-06 4.8865705e-06 -2.715392e-06 1.8188882e-06 -19.710174 0 Loop time of 18.7365 on 1 procs for 1225 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7100449159 -19.7101739263 -19.7101739263 Force two-norm initial, final = 0.0496924 2.4714e-08 Force max component initial, final = 0.0433439 2.04952e-08 Final line search alpha, max atom move = 1 2.04952e-08 Iterations, force evaluations = 1225 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.333 | 18.333 | 18.333 | 0.0 | 97.84 Neigh | 0.027669 | 0.027669 | 0.027669 | 0.0 | 0.15 Comm | 0.10304 | 0.10304 | 0.10304 | 0.0 | 0.55 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.001333 | 0.001333 | 0.001333 | 0.0 | 0.01 Other | | 0.2716 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134859 ave 134859 max 134859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134859 Ave neighs/atom = 1162.58 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 : 1664958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664958 -19.708429 -19.708429 2.0679213 2.8195698 -2.2979911 5.682185 -19.708429 0 1665000 -19.70851 -19.70851 -0.029423485 -0.011261272 -0.017114205 -0.059894976 -19.70851 0 1665100 -19.708516 -19.708516 -0.0067661656 0.00026967776 0.033076965 -0.05364514 -19.708516 0 1665200 -19.708517 -19.708517 0.029005224 0.035991648 0.055221044 -0.0041970203 -19.708517 0 1665300 -19.708517 -19.708517 0.0032346002 0.0017161596 -0.0050000142 0.012987655 -19.708517 0 1665400 -19.708517 -19.708517 0.061406149 0.14247482 0.14713274 -0.10538912 -19.708517 0 1665500 -19.708517 -19.708517 -0.0012574166 -0.0012172901 -0.0010113222 -0.0015436376 -19.708517 0 1665600 -19.708517 -19.708517 0.00016296656 -0.00062346301 0.00027314923 0.00083921345 -19.708517 0 1665664 -19.708517 -19.708517 -1.3925918e-07 -4.2711881e-08 1.8075546e-06 -2.1826203e-06 -19.708517 0 Loop time of 10.8222 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7084289184 -19.7085169558 -19.7085169558 Force two-norm initial, final = 0.0297883 2.01875e-07 Force max component initial, final = 0.0238349 4.19587e-08 Final line search alpha, max atom move = 0.5 2.09793e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.575 | 10.575 | 10.575 | 0.0 | 97.72 Neigh | 0.027802 | 0.027802 | 0.027802 | 0.0 | 0.26 Comm | 0.060126 | 0.060126 | 0.060126 | 0.0 | 0.56 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.01 Other | | 0.1578 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134813 ave 134813 max 134813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134813 Ave neighs/atom = 1162.18 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 : 1665664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665664 -19.701824 -19.701824 7.8678329 1.6427504 -0.72140328 22.682152 -19.701824 0 1665700 -19.702169 -19.702169 -0.51435996 -0.75074186 0.017603559 -0.80994157 -19.702169 0 1665800 -19.702199 -19.702199 0.09679239 0.21104169 -0.0041034936 0.083438971 -19.702199 0 1665900 -19.702202 -19.702202 -0.00070948735 -0.018456458 0.0099597262 0.00636827 -19.702202 0 1666000 -19.702202 -19.702202 -0.019480444 -0.024543264 -0.01424514 -0.019652929 -19.702202 0 1666100 -19.702203 -19.702203 0.00059399201 0.0034141751 0.0016702272 -0.0033024262 -19.702203 0 1666200 -19.702203 -19.702203 5.4014333e-06 6.3714551e-05 -0.00017396549 0.00012645524 -19.702203 0 1666279 -19.702203 -19.702203 -4.4869241e-06 -1.9331723e-05 1.849562e-05 -1.2624668e-05 -19.702203 0 Loop time of 9.46305 on 1 procs for 615 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7018240532 -19.7022025435 -19.7022025435 Force two-norm initial, final = 0.0974618 1.88121e-07 Force max component initial, final = 0.0951495 8.11166e-08 Final line search alpha, max atom move = 1 8.11166e-08 Iterations, force evaluations = 615 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2116 | 9.2116 | 9.2116 | 0.0 | 97.34 Neigh | 0.059009 | 0.059009 | 0.059009 | 0.0 | 0.62 Comm | 0.054365 | 0.054365 | 0.054365 | 0.0 | 0.57 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.00066781 | 0.00066781 | 0.00066781 | 0.0 | 0.01 Other | | 0.1372 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134771 ave 134771 max 134771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134771 Ave neighs/atom = 1161.82 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 : 1666279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666279 -19.69157 -19.69157 12.539485 0.26256664 0.71971482 36.636175 -19.69157 0 1666300 -19.692313 -19.692313 8.5434584 19.526461 6.7184997 -0.61458586 -19.692313 0 1666400 -19.692407 -19.692407 -0.16849669 -0.7042664 0.088899713 0.10987661 -19.692407 0 1666500 -19.692409 -19.692409 0.0027708008 0.19275781 -0.11070709 -0.073738317 -19.692409 0 1666600 -19.692409 -19.692409 -0.0083648643 -0.082981286 0.024958588 0.032928105 -19.692409 0 1666700 -19.692409 -19.692409 -0.0011341459 -0.00097578284 -0.0016112221 -0.00081543264 -19.692409 0 1666718 -19.692409 -19.692409 -0.001998875 -0.0028993287 -0.001794007 -0.0013032891 -19.692409 0 Loop time of 6.79727 on 1 procs for 439 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6915704071 -19.6924089917 -19.6924089917 Force two-norm initial, final = 0.156597 1.5375e-05 Force max component initial, final = 0.153719 1.21707e-05 Final line search alpha, max atom move = 1 1.21707e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5862 | 6.5862 | 6.5862 | 0.0 | 96.89 Neigh | 0.072132 | 0.072132 | 0.072132 | 0.0 | 1.06 Comm | 0.040287 | 0.040287 | 0.040287 | 0.0 | 0.59 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.00 Modify | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.01 Other | | 0.09805 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134727 ave 134727 max 134727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134727 Ave neighs/atom = 1161.44 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 : 1666718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666718 -19.679561 -19.679561 15.211624 -1.1241677 1.6659953 45.093043 -19.679561 0 1666800 -19.680744 -19.680744 -0.40323516 -0.69079908 -0.18017707 -0.33872932 -19.680744 0 1666900 -19.680758 -19.680758 -0.0031452624 0.0098845443 -0.012238328 -0.0070820032 -19.680758 0 1667000 -19.680758 -19.680758 0.0084901866 0.014593567 0.010172899 0.00070409327 -19.680758 0 1667100 -19.680758 -19.680758 0.0074344332 0.0020379957 0.054361683 -0.034096379 -19.680758 0 1667200 -19.680758 -19.680758 0.0030921109 0.00017318495 0.012931044 -0.0038278965 -19.680758 0 1667300 -19.680758 -19.680758 0.00026959124 -0.00027767716 0.0002859562 0.00080049468 -19.680758 0 1667400 -19.680758 -19.680758 -8.1227701e-05 0.00084486439 -0.00018241172 -0.00090613576 -19.680758 0 1667424 -19.680758 -19.680758 1.6187298e-07 -1.2678899e-06 2.6602763e-06 -9.0676741e-07 -19.680758 0 Loop time of 10.9078 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6795611581 -19.6807577867 -19.6807577867 Force two-norm initial, final = 0.192805 4.52716e-07 Force max component initial, final = 0.189271 7.37717e-08 Final line search alpha, max atom move = 0.5 3.68859e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.583 | 10.583 | 10.583 | 0.0 | 97.02 Neigh | 0.10199 | 0.10199 | 0.10199 | 0.0 | 0.94 Comm | 0.064385 | 0.064385 | 0.064385 | 0.0 | 0.59 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.01 Other | | 0.1578 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134684 ave 134684 max 134684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134684 Ave neighs/atom = 1161.07 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 : 1667424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667424 -19.667368 -19.667368 16.005623 -2.2005431 2.1617845 48.055627 -19.667368 0 1667500 -19.66867 -19.66867 1.4898666 -0.0752438 1.5530519 2.9917918 -19.66867 0 1667600 -19.668686 -19.668686 -0.048441614 -0.055560597 0.059325884 -0.14909013 -19.668686 0 1667700 -19.668686 -19.668686 0.044203438 0.040806623 0.053400548 0.038403142 -19.668686 0 1667800 -19.668686 -19.668686 -0.01968468 -0.016358332 -0.032554707 -0.010141003 -19.668686 0 1667900 -19.668686 -19.668686 0.005546967 0.0089933979 0.0026808395 0.0049666636 -19.668686 0 1668000 -19.668686 -19.668686 0.00055224102 0.001609979 0.0012466551 -0.0011999111 -19.668686 0 1668100 -19.668686 -19.668686 -0.00011126726 8.323105e-06 -0.00022616936 -0.00011595553 -19.668686 0 1668130 -19.668686 -19.668686 -3.0655653e-07 -2.7977875e-06 -1.5343783e-06 3.4124961e-06 -19.668686 0 Loop time of 10.8691 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.667368433 -19.6686864699 -19.6686864699 Force two-norm initial, final = 0.205672 3.76199e-07 Force max component initial, final = 0.201794 7.64523e-08 Final line search alpha, max atom move = 0.5 3.82262e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.544 | 10.544 | 10.544 | 0.0 | 97.01 Neigh | 0.10255 | 0.10255 | 0.10255 | 0.0 | 0.94 Comm | 0.064244 | 0.064244 | 0.064244 | 0.0 | 0.59 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.01 Other | | 0.1572 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134584 ave 134584 max 134584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134584 Ave neighs/atom = 1160.21 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668130 -19.655956 -19.655956 15.398697 -2.8846284 2.2829339 46.797787 -19.655956 0 1668200 -19.657141 -19.657141 -0.80118213 -2.1070211 -1.4018702 1.1053449 -19.657141 0 1668300 -19.657187 -19.657187 0.0018469725 0.019329997 0.011545653 -0.025334732 -19.657187 0 1668400 -19.657187 -19.657187 0.00049088143 0.00083020503 0.00040276189 0.00023967736 -19.657187 0 1668500 -19.657187 -19.657187 -0.0072174714 -0.0064913892 -0.0079943554 -0.0071666697 -19.657187 0 1668600 -19.657187 -19.657187 -0.00013112012 -0.0011134415 0.00068281826 3.7262892e-05 -19.657187 0 1668700 -19.657187 -19.657187 -6.5226576e-05 0.00010002569 -0.00029819828 2.492858e-06 -19.657187 0 1668800 -19.657187 -19.657187 -0.00048249752 -0.0004362936 -0.00012440572 -0.00088679325 -19.657187 0 1668900 -19.657187 -19.657187 2.3806552e-06 3.0392737e-06 1.8268949e-07 3.9200025e-06 -19.657187 0 1669000 -19.657187 -19.657187 2.0394259e-07 -1.2352651e-07 1.0018427e-06 -2.6648838e-07 -19.657187 0 1669056 -19.657187 -19.657187 8.64283e-08 6.8697141e-07 -1.4738739e-07 -2.8029913e-07 -19.657187 0 Loop time of 14.2202 on 1 procs for 926 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6559555616 -19.6571873397 -19.6571873397 Force two-norm initial, final = 0.200497 3.23703e-09 Force max component initial, final = 0.196606 2.88774e-09 Final line search alpha, max atom move = 1 2.88774e-09 Iterations, force evaluations = 926 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.821 | 13.821 | 13.821 | 0.0 | 97.20 Neigh | 0.10869 | 0.10869 | 0.10869 | 0.0 | 0.76 Comm | 0.082571 | 0.082571 | 0.082571 | 0.0 | 0.58 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.00 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.01 Other | | 0.2062 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134540 ave 134540 max 134540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134540 Ave neighs/atom = 1159.83 Neighbor list builds = 55 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669056 -19.645806 -19.645806 13.934338 -3.1391044 2.1532303 42.788887 -19.645806 0 1669100 -19.646757 -19.646757 -0.56143577 0.65141858 -1.0263395 -1.3093864 -19.646757 0 1669200 -19.64683 -19.64683 -0.0081690097 -0.04446228 0.033734585 -0.013779334 -19.64683 0 1669300 -19.646833 -19.646833 -0.011305466 0.057909267 -0.017911288 -0.073914377 -19.646833 0 1669400 -19.646833 -19.646833 0.012264821 0.019804342 0.0089131689 0.0080769524 -19.646833 0 1669500 -19.646833 -19.646833 -0.00030958364 8.4340528e-05 4.0138837e-06 -0.0010171053 -19.646833 0 1669600 -19.646833 -19.646833 -2.734052e-05 6.3652172e-05 -0.00012834462 -1.7329112e-05 -19.646833 0 1669700 -19.646833 -19.646833 -5.5677687e-08 -1.119624e-07 -1.0720447e-07 5.2133815e-08 -19.646833 0 1669800 -19.646833 -19.646833 1.6494721e-09 -1.9627192e-08 3.7701782e-09 2.080543e-08 -19.646833 0 1669806 -19.646833 -19.646833 2.0799544e-08 3.5644074e-08 1.2470923e-08 1.4283636e-08 -19.646833 0 Loop time of 11.5529 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6458056609 -19.6468333457 -19.6468333457 Force two-norm initial, final = 0.183498 1.83551e-10 Force max component initial, final = 0.179848 1.49896e-10 Final line search alpha, max atom move = 1 1.49896e-10 Iterations, force evaluations = 750 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.196 | 11.196 | 11.196 | 0.0 | 96.91 Neigh | 0.11967 | 0.11967 | 0.11967 | 0.0 | 1.04 Comm | 0.068739 | 0.068739 | 0.068739 | 0.0 | 0.59 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.01 Other | | 0.1674 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134401 ave 134401 max 134401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134401 Ave neighs/atom = 1158.63 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669806 -19.63712 -19.63712 12.019019 -3.1284224 1.8990117 37.286467 -19.63712 0 1669900 -19.637899 -19.637899 0.10124165 0.10106827 0.24314148 -0.040484783 -19.637899 0 1670000 -19.637905 -19.637905 0.037359408 -0.046755825 -0.017102288 0.17593634 -19.637905 0 1670100 -19.637905 -19.637905 0.0033035246 0.0082866273 -0.006807147 0.0084310936 -19.637905 0 1670200 -19.637905 -19.637905 -0.00025499046 -0.0069968224 0.0012503302 0.0049815209 -19.637905 0 1670300 -19.637905 -19.637905 0.0025405941 0.0023282546 -0.0013420468 0.0066355746 -19.637905 0 1670400 -19.637905 -19.637905 0.0014637873 0.0021232962 0.00088921147 0.0013788544 -19.637905 0 1670500 -19.637905 -19.637905 0.00013716392 0.00039209722 5.9386607e-05 -3.9992072e-05 -19.637905 0 1670512 -19.637905 -19.637905 7.812309e-08 -1.6814929e-07 2.0750653e-07 1.9501202e-07 -19.637905 0 Loop time of 10.9325 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6371204507 -19.6379051973 -19.6379051973 Force two-norm initial, final = 0.160057 1.3064e-07 Force max component initial, final = 0.15679 3.52798e-08 Final line search alpha, max atom move = 0.5 1.76399e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.619 | 10.619 | 10.619 | 0.0 | 97.13 Neigh | 0.089715 | 0.089715 | 0.089715 | 0.0 | 0.82 Comm | 0.064251 | 0.064251 | 0.064251 | 0.0 | 0.59 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.00 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.01 Other | | 0.1586 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134378 ave 134378 max 134378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134378 Ave neighs/atom = 1158.43 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 : 1670512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670512 -19.62996 -19.62996 9.9402177 -2.8387933 1.58583 31.073616 -19.62996 0 1670600 -19.630509 -19.630509 -0.039294983 0.042226136 -0.18569141 0.02558032 -19.630509 0 1670700 -19.630512 -19.630512 -0.024567254 0.023350958 -0.071288011 -0.025764707 -19.630512 0 1670800 -19.630512 -19.630512 0.011022007 -0.018160782 0.042841005 0.0083857985 -19.630512 0 1670900 -19.630512 -19.630512 0.0062296489 0.010023007 0.0020471829 0.0066187568 -19.630512 0 1671000 -19.630512 -19.630512 0.00034206555 0.00054280869 0.00025538916 0.00022799879 -19.630512 0 1671100 -19.630512 -19.630512 1.8538017e-05 3.036843e-05 2.9633605e-05 -4.3879843e-06 -19.630512 0 1671200 -19.630512 -19.630512 2.8550623e-07 5.6785278e-07 5.2142772e-07 -2.327618e-07 -19.630512 0 1671218 -19.630512 -19.630512 1.5435275e-09 1.6242579e-09 7.507902e-10 2.2555345e-09 -19.630512 0 Loop time of 10.8252 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6299599686 -19.6305117359 -19.6305117359 Force two-norm initial, final = 0.133495 1.25224e-09 Force max component initial, final = 0.130717 3.27739e-10 Final line search alpha, max atom move = 0.5 1.6387e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.538 | 10.538 | 10.538 | 0.0 | 97.35 Neigh | 0.067194 | 0.067194 | 0.067194 | 0.0 | 0.62 Comm | 0.06193 | 0.06193 | 0.06193 | 0.0 | 0.57 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.01 Other | | 0.1572 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134390 ave 134390 max 134390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134390 Ave neighs/atom = 1158.53 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 : 1671218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671218 -19.624318 -19.624318 7.8499191 -2.3728797 1.2719926 24.650644 -19.624318 0 1671300 -19.62466 -19.62466 0.17251455 0.26222419 0.15621975 0.099099722 -19.62466 0 1671400 -19.624671 -19.624671 -0.050903293 -0.044107779 -0.057040188 -0.051561913 -19.624671 0 1671500 -19.624671 -19.624671 -0.022356376 -0.020811305 -0.015014969 -0.031242856 -19.624671 0 1671600 -19.624671 -19.624671 -0.0066415513 -0.0072712611 -0.0045415373 -0.0081118556 -19.624671 0 1671700 -19.624671 -19.624671 -0.00045789478 0.0040299222 -0.00012616999 -0.0052774366 -19.624671 0 1671800 -19.624671 -19.624671 0.0050798133 0.005037195 0.0077144761 0.002487769 -19.624671 0 1671900 -19.624671 -19.624671 0.00080873389 -0.00043302559 0.00014553302 0.0027136942 -19.624671 0 1672000 -19.624671 -19.624671 0.0010938481 0.00027151174 0.0040997042 -0.0010896718 -19.624671 0 1672100 -19.624671 -19.624671 -0.0002425338 -0.0003273515 -0.00010140368 -0.00029884622 -19.624671 0 1672181 -19.624671 -19.624671 -5.0982229e-05 -8.666681e-05 -3.4191168e-05 -3.208871e-05 -19.624671 0 Loop time of 14.7348 on 1 procs for 963 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6243183336 -19.6246712457 -19.6246712457 Force two-norm initial, final = 0.105969 4.51381e-07 Force max component initial, final = 0.103732 3.64812e-07 Final line search alpha, max atom move = 1 3.64812e-07 Iterations, force evaluations = 963 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.369 | 14.369 | 14.369 | 0.0 | 97.52 Neigh | 0.066217 | 0.066217 | 0.066217 | 0.0 | 0.45 Comm | 0.083642 | 0.083642 | 0.083642 | 0.0 | 0.57 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.01 Other | | 0.2146 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134401 ave 134401 max 134401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134401 Ave neighs/atom = 1158.63 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 : 1672181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672181 -19.620163 -19.620163 5.7470003 -1.8427658 0.92926879 18.154498 -19.620163 0 1672200 -19.620328 -19.620328 0.43486039 2.2434334 -1.6203133 0.68146099 -19.620328 0 1672300 -19.62036 -19.62036 -0.023762458 -0.10677059 0.013567333 0.021915886 -19.62036 0 1672400 -19.620361 -19.620361 -0.03895568 -0.075215602 -0.023897783 -0.017753656 -19.620361 0 1672500 -19.620361 -19.620361 0.062247558 -0.0017009972 0.10537515 0.083068522 -19.620361 0 1672600 -19.620361 -19.620361 -0.0010511454 -0.0006809823 0.0038338159 -0.0063062699 -19.620361 0 1672700 -19.620361 -19.620361 -0.0025095381 -0.0017799482 -0.00043758341 -0.0053110826 -19.620361 0 1672800 -19.620361 -19.620361 -0.0025037452 -0.0027145554 -0.0023483175 -0.0024483627 -19.620361 0 1672900 -19.620361 -19.620361 -0.0021625386 -0.00069454672 -0.0034538132 -0.002339256 -19.620361 0 1673000 -19.620361 -19.620361 -7.7611079e-05 0.00014895262 -0.00015452216 -0.00022726369 -19.620361 0 1673016 -19.620361 -19.620361 -1.9280525e-05 -8.2698718e-06 -1.1449884e-05 -3.812182e-05 -19.620361 0 Loop time of 12.7781 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6201634513 -19.6203609653 -19.6203609653 Force two-norm initial, final = 0.0781095 1.75176e-07 Force max component initial, final = 0.0764167 1.60464e-07 Final line search alpha, max atom move = 1 1.60464e-07 Iterations, force evaluations = 835 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.466 | 12.466 | 12.466 | 0.0 | 97.56 Neigh | 0.051786 | 0.051786 | 0.051786 | 0.0 | 0.41 Comm | 0.072531 | 0.072531 | 0.072531 | 0.0 | 0.57 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.01 Other | | 0.1867 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134354 ave 134354 max 134354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134354 Ave neighs/atom = 1158.22 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673016 -19.617459 -19.617459 3.7025966 -1.2472482 0.58203313 11.773005 -19.617459 0 1673100 -19.617542 -19.617542 0.42132708 0.38258838 0.41934027 0.46205257 -19.617542 0 1673200 -19.617546 -19.617546 0.017980036 -0.23694719 0.18400989 0.10687741 -19.617546 0 1673300 -19.617547 -19.617547 -0.13123056 -0.040893305 -0.17115588 -0.18164249 -19.617547 0 1673400 -19.617547 -19.617547 0.012609432 0.032184974 0.052659587 -0.047016265 -19.617547 0 1673500 -19.617548 -19.617548 0.011674129 0.024101518 0.012171152 -0.0012502814 -19.617548 0 1673600 -19.617548 -19.617548 0.0034052021 -0.0034757333 0.0042624987 0.0094288411 -19.617548 0 1673700 -19.617548 -19.617548 0.0016896301 0.0025725368 0.00043602501 0.0020603285 -19.617548 0 1673800 -19.617548 -19.617548 -0.0001199094 -0.00056120862 -0.0015798998 0.0017813802 -19.617548 0 1673900 -19.617548 -19.617548 -1.7475931e-05 9.1613135e-05 -3.3729978e-05 -0.00011031095 -19.617548 0 1674000 -19.617548 -19.617548 2.1129686e-06 -7.4840985e-08 1.4936206e-06 4.9201262e-06 -19.617548 0 1674100 -19.617548 -19.617548 -2.1306824e-07 -5.5458605e-07 3.6546377e-08 -1.2116505e-07 -19.617548 0 1674200 -19.617548 -19.617548 2.2573015e-08 8.1606863e-08 2.5961962e-08 -3.9849781e-08 -19.617548 0 1674300 -19.617548 -19.617548 8.0944976e-11 2.887002e-09 -3.7785388e-09 1.1343717e-09 -19.617548 0 1674400 -19.617548 -19.617548 -5.7770924e-10 -1.2373384e-09 -5.143147e-10 1.8525401e-11 -19.617548 0 1674402 -19.617548 -19.617548 -1.2754891e-10 6.6917344e-10 -1.1868474e-10 -9.3313543e-10 -19.617548 0 Loop time of 21.1484 on 1 procs for 1386 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6174589213 -19.6175475076 -19.6175475076 Force two-norm initial, final = 0.0507146 5.62754e-12 Force max component initial, final = 0.0495656 3.9286e-12 Final line search alpha, max atom move = 1 3.9286e-12 Iterations, force evaluations = 1386 2770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.693 | 20.693 | 20.693 | 0.0 | 97.85 Neigh | 0.02758 | 0.02758 | 0.02758 | 0.0 | 0.13 Comm | 0.11688 | 0.11688 | 0.11688 | 0.0 | 0.55 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.0015295 | 0.0015295 | 0.0015295 | 0.0 | 0.01 Other | | 0.309 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134261 ave 134261 max 134261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134261 Ave neighs/atom = 1157.42 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 : 1674402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674402 -19.616178 -19.616178 1.762142 -0.55077531 0.27666978 5.5605315 -19.616178 0 1674500 -19.616204 -19.616204 0.0065919321 -0.0014012101 -0.011790056 0.032967062 -19.616204 0 1674600 -19.616204 -19.616204 0.0024800938 -0.016312639 0.099920811 -0.076167891 -19.616204 0 1674700 -19.616204 -19.616204 -0.0029678541 0.012055932 -0.012774884 -0.0081846102 -19.616204 0 1674800 -19.616204 -19.616204 -0.050923228 -0.0076448663 -0.084455562 -0.060669256 -19.616204 0 1674900 -19.616204 -19.616204 -0.018146219 -0.039189386 -0.0088963313 -0.0063529413 -19.616204 0 1675000 -19.616204 -19.616204 0.00012333749 0.00037114249 -0.0005800178 0.00057888779 -19.616204 0 1675100 -19.616204 -19.616204 0.00016209902 0.0001939574 0.00013109766 0.00016124201 -19.616204 0 1675114 -19.616204 -19.616204 3.3960524e-05 3.3972876e-05 3.3871073e-05 3.4037624e-05 -19.616204 0 Loop time of 10.8488 on 1 procs for 712 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 = -19.6161784721 -19.6162041123 -19.6162041123 Force two-norm initial, final = 0.0240434 3.52901e-07 Force max component initial, final = 0.0234136 1.43322e-07 Final line search alpha, max atom move = 0.5 7.16608e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.61 | 10.61 | 10.61 | 0.0 | 97.80 Neigh | 0.019865 | 0.019865 | 0.019865 | 0.0 | 0.18 Comm | 0.060179 | 0.060179 | 0.060179 | 0.0 | 0.55 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.01 Other | | 0.1579 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134289 ave 134289 max 134289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134289 Ave neighs/atom = 1157.66 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 : 1675114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675114 -19.616309 -19.616309 -0.13692393 0.046527619 -0.026405721 -0.43089368 -19.616309 0 1675200 -19.616316 -19.616316 -0.0037897489 -0.072683596 -0.044992945 0.10630729 -19.616316 0 1675300 -19.616316 -19.616316 0.0031230103 0.0022100305 0.00029534634 0.006863654 -19.616316 0 1675400 -19.616316 -19.616316 0.0009165572 0.0059562282 -0.0038346436 0.00062808693 -19.616316 0 1675500 -19.616316 -19.616316 7.5562876e-05 -0.00019580748 -0.00052383871 0.00094633482 -19.616316 0 1675536 -19.616316 -19.616316 -0.0016720762 -0.0016279633 -0.0017145344 -0.001673731 -19.616316 0 Loop time of 6.42206 on 1 procs for 422 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.616309354 -19.616316332 -19.616316332 Force two-norm initial, final = 0.00307205 1.23248e-05 Force max component initial, final = 0.00181447 7.21979e-06 Final line search alpha, max atom move = 1 7.21979e-06 Iterations, force evaluations = 422 843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2928 | 6.2928 | 6.2928 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035099 | 0.035099 | 0.035099 | 0.0 | 0.55 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.00 Modify | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.01 Other | | 0.09356 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134261 ave 134261 max 134261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134261 Ave neighs/atom = 1157.42 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 : 1675536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675536 -19.617853 -19.617853 -1.9547091 0.70951242 -0.30248815 -6.2711516 -19.617853 0 1675600 -19.617883 -19.617883 -0.036593754 0.018311171 -0.043072557 -0.085019876 -19.617883 0 1675700 -19.617884 -19.617884 0.019797588 -0.010663206 -0.0015155479 0.07157152 -19.617884 0 1675800 -19.617884 -19.617884 -0.018743872 -0.038230484 -0.049532261 0.031531129 -19.617884 0 1675900 -19.617884 -19.617884 0.028001064 0.046587241 -0.030772359 0.06818831 -19.617884 0 1676000 -19.617884 -19.617884 0.022214993 0.0023816022 0.036863239 0.027400139 -19.617884 0 1676100 -19.617884 -19.617884 0.0073272572 0.019322264 -0.0034618403 0.0061213481 -19.617884 0 1676200 -19.617884 -19.617884 0.0034986614 0.0010523547 0.0062649689 0.0031786606 -19.617884 0 1676300 -19.617884 -19.617884 5.7096573e-06 0.00018123001 0.0013122887 -0.0014763897 -19.617884 0 1676400 -19.617884 -19.617884 -4.760746e-05 -3.8725318e-05 8.2950057e-05 -0.00018704712 -19.617884 0 1676500 -19.617884 -19.617884 4.5592987e-07 -1.1613001e-06 2.772262e-06 -2.4317225e-07 -19.617884 0 1676593 -19.617884 -19.617884 1.1407187e-09 2.0601511e-09 3.397384e-09 -2.035379e-09 -19.617884 0 Loop time of 16.111 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6178529123 -19.6178842262 -19.6178842262 Force two-norm initial, final = 0.027105 3.88194e-09 Force max component initial, final = 0.0264074 9.66742e-10 Final line search alpha, max atom move = 0.5 4.83371e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.762 | 15.762 | 15.762 | 0.0 | 97.83 Neigh | 0.023251 | 0.023251 | 0.023251 | 0.0 | 0.14 Comm | 0.089255 | 0.089255 | 0.089255 | 0.0 | 0.55 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.00 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.01 Other | | 0.2349 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134264 ave 134264 max 134264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134264 Ave neighs/atom = 1157.45 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 : 1676593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676593 -19.620826 -19.620826 -3.7883353 1.2552001 -0.6160142 -12.004192 -19.620826 0 1676600 -19.620891 -19.620891 -0.26618122 -0.3937219 -0.38935142 -0.015470339 -19.620891 0 1676700 -19.620924 -19.620924 -0.023954652 -0.023722696 -0.13900043 0.090859166 -19.620924 0 1676800 -19.620924 -19.620924 -0.0078298512 -0.031731308 0.020273129 -0.012031375 -19.620924 0 1676900 -19.620924 -19.620924 0.0064531479 0.015758209 0.02232688 -0.018725645 -19.620924 0 1677000 -19.620924 -19.620924 8.9321914e-05 0.0030168361 0.0021634382 -0.0049123086 -19.620924 0 1677100 -19.620924 -19.620924 -5.8938877e-05 -0.00011058602 -0.00031273085 0.00024650024 -19.620924 0 1677200 -19.620924 -19.620924 3.8085145e-06 -5.2164884e-06 8.37814e-06 8.2638918e-06 -19.620924 0 1677300 -19.620924 -19.620924 2.8446828e-08 2.0655658e-07 1.5181497e-07 -2.7303106e-07 -19.620924 0 1677311 -19.620924 -19.620924 -8.7344452e-10 4.3311262e-09 5.8655013e-09 -1.2816961e-08 -19.620924 0 Loop time of 10.966 on 1 procs for 718 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 = -19.6208261648 -19.6209239796 -19.6209239796 Force two-norm initial, final = 0.0516914 1.98025e-10 Force max component initial, final = 0.050545 5.39672e-11 Final line search alpha, max atom move = 0.5 2.69836e-11 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.716 | 10.716 | 10.716 | 0.0 | 97.72 Neigh | 0.027539 | 0.027539 | 0.027539 | 0.0 | 0.25 Comm | 0.06125 | 0.06125 | 0.06125 | 0.0 | 0.56 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.01 Other | | 0.1603 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134260 ave 134260 max 134260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134260 Ave neighs/atom = 1157.41 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 : 1677311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677311 -19.62526 -19.62526 -5.5849275 1.7557866 -0.90955942 -17.60101 -19.62526 0 1677400 -19.625462 -19.625462 0.49632648 -0.22126681 0.48316116 1.2270851 -19.625462 0 1677500 -19.625463 -19.625463 0.020046129 0.15440854 -0.013277172 -0.080992982 -19.625463 0 1677600 -19.625464 -19.625464 -0.040255721 0.021458531 -0.071254414 -0.07097128 -19.625464 0 1677700 -19.625465 -19.625465 0.018452251 -0.01602873 0.062763755 0.0086217277 -19.625465 0 1677800 -19.625466 -19.625466 -0.0025052909 -0.00052814373 -0.0027209104 -0.0042668186 -19.625466 0 1677900 -19.625466 -19.625466 0.0023678146 0.0025433481 0.010095823 -0.0055357276 -19.625466 0 1678000 -19.625466 -19.625466 0.0016731154 -0.0013858312 0.0034884067 0.0029167706 -19.625466 0 1678100 -19.625466 -19.625466 0.0002044807 0.00036922145 -0.00010000461 0.00034422526 -19.625466 0 1678200 -19.625466 -19.625466 -5.8211176e-06 -3.588649e-06 -4.084677e-06 -9.7900268e-06 -19.625466 0 1678300 -19.625466 -19.625466 3.5889779e-08 -3.4290271e-06 1.7291728e-06 1.8075236e-06 -19.625466 0 1678368 -19.625466 -19.625466 -4.4839379e-10 -2.6838352e-10 1.0890345e-10 -1.1857013e-09 -19.625466 0 Loop time of 16.1467 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6252600139 -19.6254656916 -19.6254656916 Force two-norm initial, final = 0.0757066 1.4003e-10 Force max component initial, final = 0.0741002 3.06755e-11 Final line search alpha, max atom move = 0.5 1.53377e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.767 | 15.767 | 15.767 | 0.0 | 97.65 Neigh | 0.05099 | 0.05099 | 0.05099 | 0.0 | 0.32 Comm | 0.090721 | 0.090721 | 0.090721 | 0.0 | 0.56 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0011308 | 0.0011308 | 0.0011308 | 0.0 | 0.01 Other | | 0.2361 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134341 ave 134341 max 134341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134341 Ave neighs/atom = 1158.11 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 : 1678368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678368 -19.631189 -19.631189 -7.3237476 2.1673857 -1.1733174 -22.965311 -19.631189 0 1678400 -19.63151 -19.63151 1.1195487 -0.2358539 1.4322594 2.1622408 -19.63151 0 1678500 -19.631539 -19.631539 -0.39705863 -0.22725242 -0.61979804 -0.34412542 -19.631539 0 1678600 -19.631541 -19.631541 0.14294108 0.064474548 0.25152443 0.11282427 -19.631541 0 1678700 -19.631541 -19.631541 0.14654305 0.2035546 0.096401991 0.13967256 -19.631541 0 1678800 -19.631542 -19.631542 0.0018895098 0.0028322509 -0.0032346599 0.0060709384 -19.631542 0 1678900 -19.631542 -19.631542 9.1097783e-05 8.7869739e-05 -6.5806577e-05 0.00025123019 -19.631542 0 1678929 -19.631542 -19.631542 0.00028678331 0.00013224659 0.00031726283 0.00041084052 -19.631542 0 Loop time of 8.62007 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6311893931 -19.6315419028 -19.6315419028 Force two-norm initial, final = 0.0987029 2.33019e-06 Force max component initial, final = 0.096663 1.72927e-06 Final line search alpha, max atom move = 1 1.72927e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3971 | 8.3971 | 8.3971 | 0.0 | 97.41 Neigh | 0.046995 | 0.046995 | 0.046995 | 0.0 | 0.55 Comm | 0.049611 | 0.049611 | 0.049611 | 0.0 | 0.58 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.00 Modify | 0.000633 | 0.000633 | 0.000633 | 0.0 | 0.01 Other | | 0.1256 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134417 ave 134417 max 134417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134417 Ave neighs/atom = 1158.77 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 : 1678929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678929 -19.638638 -19.638638 -9.0101237 2.4489067 -1.4238532 -28.055424 -19.638638 0 1679000 -19.639164 -19.639164 -1.8497079 -2.9327873 -1.6868426 -0.92949366 -19.639164 0 1679100 -19.639171 -19.639171 -0.037625984 -0.031224892 -0.030651558 -0.051001501 -19.639171 0 1679200 -19.639172 -19.639172 -0.043010015 -0.038906734 -0.037284279 -0.05283903 -19.639172 0 1679300 -19.639172 -19.639172 -0.0029610361 -0.0029754328 -0.0066715533 0.00076387795 -19.639172 0 1679400 -19.639172 -19.639172 -0.0042914093 -0.008195879 -0.0017426977 -0.0029356512 -19.639172 0 1679500 -19.639172 -19.639172 -0.0015942106 -0.0027021453 -0.0014408186 -0.00063966791 -19.639172 0 1679533 -19.639172 -19.639172 8.0869418e-05 -0.00019959078 0.00015251966 0.00028967937 -19.639172 0 Loop time of 9.28867 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6386380717 -19.6391718238 -19.6391718238 Force two-norm initial, final = 0.120483 1.89496e-06 Force max component initial, final = 0.118054 1.21895e-06 Final line search alpha, max atom move = 1 1.21895e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0283 | 9.0283 | 9.0283 | 0.0 | 97.20 Neigh | 0.070325 | 0.070325 | 0.070325 | 0.0 | 0.76 Comm | 0.054008 | 0.054008 | 0.054008 | 0.0 | 0.58 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.01 Other | | 0.1352 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134411 ave 134411 max 134411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134411 Ave neighs/atom = 1158.72 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 : 1679533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679533 -19.647588 -19.647588 -10.570903 2.6227517 -1.6554725 -32.679988 -19.647588 0 1679600 -19.648306 -19.648306 0.21058615 0.39437931 -0.10168746 0.33906661 -19.648306 0 1679700 -19.648325 -19.648325 -0.020496864 0.01495118 0.036720256 -0.11316203 -19.648325 0 1679800 -19.648325 -19.648325 0.05280322 0.030435856 -0.032397142 0.16037095 -19.648325 0 1679900 -19.648326 -19.648326 0.010486915 -0.21490722 0.04871519 0.19765277 -19.648326 0 1680000 -19.648326 -19.648326 0.0049627399 0.0067303368 0.016138458 -0.0079805756 -19.648326 0 1680100 -19.648326 -19.648326 0.0010859953 0.00035632562 -0.00045151191 0.0033531721 -19.648326 0 1680200 -19.648326 -19.648326 -0.0064182068 -0.0057462236 -0.011602075 -0.001906322 -19.648326 0 1680300 -19.648326 -19.648326 0.002710648 0.00072335277 0.0054573226 0.0019512686 -19.648326 0 1680400 -19.648326 -19.648326 -3.6585543e-05 0.00020331271 -5.0774609e-05 -0.00026229472 -19.648326 0 1680475 -19.648326 -19.648326 -2.7380587e-06 0.00013103773 -0.00013449267 -4.7592339e-06 -19.648326 0 Loop time of 14.4517 on 1 procs for 942 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.647587644 -19.6483259584 -19.6483259584 Force two-norm initial, final = 0.140246 8.02895e-07 Force max component initial, final = 0.137466 5.65533e-07 Final line search alpha, max atom move = 1 5.65533e-07 Iterations, force evaluations = 942 1883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.08 | 14.08 | 14.08 | 0.0 | 97.43 Neigh | 0.07754 | 0.07754 | 0.07754 | 0.0 | 0.54 Comm | 0.082837 | 0.082837 | 0.082837 | 0.0 | 0.57 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0010588 | 0.0010588 | 0.0010588 | 0.0 | 0.01 Other | | 0.2097 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134475 ave 134475 max 134475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134475 Ave neighs/atom = 1159.27 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680475 -19.657935 -19.657935 -11.948139 2.5459641 -1.8019879 -36.588392 -19.657935 0 1680500 -19.658784 -19.658784 0.50092481 0.39327946 0.21268263 0.89681233 -19.658784 0 1680600 -19.658875 -19.658875 -0.016715527 0.34064777 -0.10425714 -0.28653721 -19.658875 0 1680700 -19.658876 -19.658876 -0.1126461 -0.36602866 0.18985554 -0.16176518 -19.658876 0 1680800 -19.658877 -19.658877 -0.08142169 -0.1732227 -0.097915611 0.026873244 -19.658877 0 1680900 -19.658877 -19.658877 0.0085327682 0.012612487 0.0046326819 0.0083531354 -19.658877 0 1681000 -19.658878 -19.658878 -0.0018496933 -0.0099959575 0.001434425 0.0030124528 -19.658878 0 1681100 -19.658878 -19.658878 -0.00048083978 -0.00071304386 -0.0011705545 0.00044107904 -19.658878 0 1681200 -19.658878 -19.658878 -0.00016925683 -0.00014722908 -0.00010806799 -0.00025247342 -19.658878 0 1681300 -19.658878 -19.658878 4.6633381e-05 2.2748775e-05 6.7450892e-05 4.9700476e-05 -19.658878 0 1681392 -19.658878 -19.658878 2.0294936e-06 4.7411985e-06 -1.9358211e-05 2.0705494e-05 -19.658878 0 Loop time of 14.0617 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6579351295 -19.658877514 -19.658877514 Force two-norm initial, final = 0.156865 1.23187e-07 Force max component initial, final = 0.153845 8.70638e-08 Final line search alpha, max atom move = 1 8.70638e-08 Iterations, force evaluations = 917 1829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.668 | 13.668 | 13.668 | 0.0 | 97.20 Neigh | 0.10615 | 0.10615 | 0.10615 | 0.0 | 0.75 Comm | 0.081874 | 0.081874 | 0.081874 | 0.0 | 0.58 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.01 Other | | 0.2047 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134578 ave 134578 max 134578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134578 Ave neighs/atom = 1160.16 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 : 1681392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681392 -19.669406 -19.669406 -12.951363 2.2257989 -1.8639301 -39.215956 -19.669406 0 1681400 -19.670226 -19.670226 -17.048071 -36.176422 -14.367867 -0.59992365 -19.670226 0 1681500 -19.670498 -19.670498 -0.1321265 0.75650261 -1.2319063 0.079024166 -19.670498 0 1681600 -19.670509 -19.670509 0.031300248 0.04375378 0.017662564 0.032484401 -19.670509 0 1681700 -19.670509 -19.670509 -0.0086650045 -0.023174781 -0.01103299 0.0082127573 -19.670509 0 1681800 -19.670509 -19.670509 0.022734265 0.017650028 0.024210203 0.026342564 -19.670509 0 1681900 -19.670509 -19.670509 0.0018623269 0.0010312998 0.0028718854 0.0016837957 -19.670509 0 1682000 -19.670509 -19.670509 3.415034e-05 3.7451399e-05 1.6559285e-05 4.8440336e-05 -19.670509 0 1682100 -19.670509 -19.670509 3.228694e-08 -3.9851418e-06 -8.5155001e-06 1.2597503e-05 -19.670509 0 1682109 -19.670509 -19.670509 3.8939223e-09 -1.3257373e-06 1.1377009e-06 1.9971809e-07 -19.670509 0 Loop time of 11.0724 on 1 procs for 717 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 = -19.6694062012 -19.670509118 -19.670509118 Force two-norm initial, final = 0.167967 2.37402e-08 Force max component initial, final = 0.164819 5.56867e-09 Final line search alpha, max atom move = 0.5 2.78433e-09 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.725 | 10.725 | 10.725 | 0.0 | 96.86 Neigh | 0.11951 | 0.11951 | 0.11951 | 0.0 | 1.08 Comm | 0.066122 | 0.066122 | 0.066122 | 0.0 | 0.60 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.01 Other | | 0.1608 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134650 ave 134650 max 134650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134650 Ave neighs/atom = 1160.78 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 : 1682109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682109 -19.681436 -19.681436 -13.279523 1.6672168 -1.7039574 -39.801828 -19.681436 0 1682200 -19.682553 -19.682553 0.42549029 -0.18848912 0.81020654 0.65475343 -19.682553 0 1682300 -19.682587 -19.682587 -0.18095413 -0.096399823 -0.1328468 -0.31361578 -19.682587 0 1682400 -19.682589 -19.682589 0.018175135 0.03848365 -0.17800561 0.19404736 -19.682589 0 1682500 -19.68259 -19.68259 -0.00051712225 -0.0024789335 -0.0025460816 0.0034736483 -19.68259 0 1682600 -19.68259 -19.68259 -0.0039504363 -0.0013849954 -0.01340957 0.0029432568 -19.68259 0 1682700 -19.68259 -19.68259 -0.0021373811 0.00029958495 -0.0031346041 -0.0035771242 -19.68259 0 1682778 -19.68259 -19.68259 6.5008736e-05 0.00030123225 0.00015331706 -0.00025952311 -19.68259 0 Loop time of 10.343 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6814358859 -19.6825896204 -19.6825896204 Force two-norm initial, final = 0.170303 1.99864e-06 Force max component initial, final = 0.167202 1.26469e-06 Final line search alpha, max atom move = 1 1.26469e-06 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.006 | 10.006 | 10.006 | 0.0 | 96.74 Neigh | 0.12457 | 0.12457 | 0.12457 | 0.0 | 1.20 Comm | 0.062529 | 0.062529 | 0.062529 | 0.0 | 0.60 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.00 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.01 Other | | 0.1493 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134709 ave 134709 max 134709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134709 Ave neighs/atom = 1161.28 Neighbor list builds = 64 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682778 -19.693033 -19.693033 -12.540651 0.78057813 -1.2639269 -37.138603 -19.693033 0 1682800 -19.693927 -19.693927 -0.086563429 0.11471397 -0.046903011 -0.32750125 -19.693927 0 1682900 -19.694048 -19.694048 -0.099465792 0.31951251 -1.1257679 0.50785799 -19.694048 0 1683000 -19.694053 -19.694053 -0.2031297 -0.078689682 -0.23525821 -0.29544122 -19.694053 0 1683100 -19.694054 -19.694054 0.036788645 -0.20883797 0.14031752 0.17888639 -19.694054 0 1683200 -19.694054 -19.694054 -0.033765768 -0.022932078 8.5701011e-05 -0.078450926 -19.694054 0 1683300 -19.694055 -19.694055 -0.002463945 -0.00094983638 0.0012330026 -0.0076750012 -19.694055 0 1683400 -19.694055 -19.694055 -0.00073834183 -0.001140715 0.00062201453 -0.001696325 -19.694055 0 1683500 -19.694055 -19.694055 -0.00063073303 -0.00095446249 -0.00097182121 3.4084617e-05 -19.694055 0 1683600 -19.694055 -19.694055 9.878597e-05 0.00022482723 -7.5223595e-05 0.00014675427 -19.694055 0 1683700 -19.694055 -19.694055 1.6125292e-05 1.51304e-05 1.6855079e-05 1.6390397e-05 -19.694055 0 1683800 -19.694055 -19.694055 1.9318647e-05 -2.3615425e-06 4.1020501e-05 1.9296981e-05 -19.694055 0 1683835 -19.694055 -19.694055 -1.873949e-08 7.6296655e-07 1.0374629e-06 -1.8566479e-06 -19.694055 0 Loop time of 16.2338 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6930328813 -19.6940546091 -19.6940546091 Force two-norm initial, final = 0.158765 2.76887e-08 Force max component initial, final = 0.155941 7.79642e-09 Final line search alpha, max atom move = 0.5 3.89821e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.813 | 15.813 | 15.813 | 0.0 | 97.41 Neigh | 0.090175 | 0.090175 | 0.090175 | 0.0 | 0.56 Comm | 0.092896 | 0.092896 | 0.092896 | 0.0 | 0.57 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.01 Other | | 0.2359 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134715 ave 134715 max 134715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134715 Ave neighs/atom = 1161.34 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 : 1683835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683835 -19.702722 -19.702722 -10.370307 -0.47169202 -0.4216182 -30.217611 -19.702722 0 1683900 -19.703394 -19.703394 -0.11184932 -0.329942 0.27111302 -0.27671898 -19.703394 0 1684000 -19.703413 -19.703413 -0.017132751 -0.0058912228 -0.13920553 0.093698495 -19.703413 0 1684100 -19.703414 -19.703414 -0.011036737 -0.0052489792 -0.031274837 0.0034136054 -19.703414 0 1684200 -19.703414 -19.703414 0.010265653 -0.00025909673 0.049381223 -0.018325168 -19.703414 0 1684300 -19.703414 -19.703414 -0.00096966561 -0.00050295536 0.00082445649 -0.003230498 -19.703414 0 1684400 -19.703414 -19.703414 -1.2981259e-05 -4.6988104e-05 0.00011221932 -0.00010417499 -19.703414 0 1684500 -19.703414 -19.703414 -1.364407e-07 3.4026427e-07 -1.8977477e-07 -5.598116e-07 -19.703414 0 1684600 -19.703414 -19.703414 7.5806479e-09 8.9911e-08 9.5843873e-08 -1.6301293e-07 -19.703414 0 1684700 -19.703414 -19.703414 -2.2931749e-09 -5.802286e-09 3.4302856e-09 -4.5075241e-09 -19.703414 0 1684800 -19.703414 -19.703414 -3.0483537e-10 -9.9626359e-10 3.7487182e-10 -2.9311432e-10 -19.703414 0 1684851 -19.703414 -19.703414 9.2912839e-11 1.5143298e-10 1.5174281e-10 -2.4437276e-11 -19.703414 0 Loop time of 15.6309 on 1 procs for 1016 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7027218522 -19.7034142031 -19.7034142031 Force two-norm initial, final = 0.129152 1.06787e-12 Force max component initial, final = 0.126826 6.36678e-13 Final line search alpha, max atom move = 1 6.36678e-13 Iterations, force evaluations = 1016 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.22 | 15.22 | 15.22 | 0.0 | 97.37 Neigh | 0.093645 | 0.093645 | 0.093645 | 0.0 | 0.60 Comm | 0.089374 | 0.089374 | 0.089374 | 0.0 | 0.57 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.01 Other | | 0.2266 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134768 ave 134768 max 134768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134768 Ave neighs/atom = 1161.79 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 : 1684851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684851 -19.708774 -19.708774 -6.3506832 -1.7311113 0.94175986 -18.262698 -19.708774 0 1684900 -19.709051 -19.709051 0.044876034 0.17173764 -0.04696554 0.0098559986 -19.709051 0 1685000 -19.709065 -19.709065 -0.018492227 0.069047223 -0.13031693 0.0057930282 -19.709065 0 1685100 -19.709066 -19.709066 -0.018945794 0.080299915 -0.021313267 -0.11582403 -19.709066 0 1685200 -19.709066 -19.709066 0.031067206 0.014503512 0.044399308 0.034298798 -19.709066 0 1685300 -19.709066 -19.709066 -0.0041681439 -0.033469466 0.049805225 -0.028840191 -19.709066 0 1685400 -19.709066 -19.709066 -0.00085016239 0.0085096893 -0.0051948489 -0.0058653275 -19.709066 0 1685500 -19.709066 -19.709066 0.00021631667 0.00074819592 -0.000147734 4.8488087e-05 -19.709066 0 1685503 -19.709066 -19.709066 0.00050612689 0.00051588198 0.00066534345 0.00033715524 -19.709066 0 Loop time of 10.0454 on 1 procs for 652 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7087741315 -19.70906637 -19.70906637 Force two-norm initial, final = 0.0787103 3.94626e-06 Force max component initial, final = 0.076624 2.79097e-06 Final line search alpha, max atom move = 1 2.79097e-06 Iterations, force evaluations = 652 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7752 | 9.7752 | 9.7752 | 0.0 | 97.31 Neigh | 0.066251 | 0.066251 | 0.066251 | 0.0 | 0.66 Comm | 0.057962 | 0.057962 | 0.057962 | 0.0 | 0.58 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.00 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.01 Other | | 0.1451 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134844 ave 134844 max 134844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134844 Ave neighs/atom = 1162.45 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685503 -19.709895 -19.709895 -1.0808598 -3.0592582 2.5278935 -2.7112147 -19.709895 0 1685600 -19.709962 -19.709962 0.39138838 0.20388067 0.76262671 0.20765776 -19.709962 0 1685700 -19.709963 -19.709963 0.16592951 0.39507821 -0.020898309 0.12360863 -19.709963 0 1685800 -19.709965 -19.709965 0.035404877 0.13360681 0.033789428 -0.06118161 -19.709965 0 1685900 -19.709966 -19.709966 0.026679307 0.027706414 0.022578045 0.029753463 -19.709966 0 1686000 -19.709966 -19.709966 0.021764038 -0.06362589 0.018636078 0.11028193 -19.709966 0 1686100 -19.709966 -19.709966 0.0057797872 -0.014073964 0.007370523 0.024042803 -19.709966 0 1686200 -19.709966 -19.709966 0.0036545073 -0.0030701222 0.015656592 -0.0016229479 -19.709966 0 1686300 -19.709966 -19.709966 0.00028358049 0.00018977925 0.017556953 -0.016895991 -19.709966 0 1686400 -19.709966 -19.709966 -0.0014021351 -0.00057858651 -0.0010241745 -0.0026036444 -19.709966 0 1686500 -19.709966 -19.709966 -0.0043735675 -0.01153641 -0.0041098873 0.0025255944 -19.709966 0 1686600 -19.709966 -19.709966 -0.0014283061 -0.0039407946 0.0045978622 -0.0049419859 -19.709966 0 1686700 -19.709966 -19.709966 0.00090106599 -0.00015475351 0.00063761662 0.0022203349 -19.709966 0 1686800 -19.709966 -19.709966 -0.00071910044 -0.00045079323 -0.00060185577 -0.0011046523 -19.709966 0 1686900 -19.709966 -19.709966 0.00065286599 0.00067926095 0.00054563173 0.00073370529 -19.709966 0 1687000 -19.709966 -19.709966 1.2785985e-05 4.1317047e-05 7.2344165e-06 -1.0193509e-05 -19.709966 0 1687029 -19.709966 -19.709966 -1.9056549e-05 5.0031087e-05 -3.0924205e-05 -7.6276529e-05 -19.709966 0 Loop time of 23.3194 on 1 procs for 1526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7098954636 -19.7099663066 -19.7099663066 Force two-norm initial, final = 0.0217111 4.16949e-07 Force max component initial, final = 0.012833 3.19967e-07 Final line search alpha, max atom move = 1 3.19967e-07 Iterations, force evaluations = 1526 3049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.835 | 22.835 | 22.835 | 0.0 | 97.92 Neigh | 0.015622 | 0.015622 | 0.015622 | 0.0 | 0.07 Comm | 0.12742 | 0.12742 | 0.12742 | 0.0 | 0.55 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.0017149 | 0.0017149 | 0.0017149 | 0.0 | 0.01 Other | | 0.339 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134878 ave 134878 max 134878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134878 Ave neighs/atom = 1162.74 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 : 1687029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687029 -19.706023 -19.706023 4.5421153 -4.0859328 4.1172155 13.595063 -19.706023 0 1687100 -19.706188 -19.706188 -0.39363855 -0.35517251 -0.4635544 -0.36218874 -19.706188 0 1687200 -19.706192 -19.706192 0.099183929 -0.014863229 -0.22617969 0.53859471 -19.706192 0 1687300 -19.706193 -19.706193 0.098067074 0.30329861 0.040206924 -0.049304312 -19.706193 0 1687400 -19.706193 -19.706193 -0.0017976789 -0.016869749 -0.00018526811 0.01166198 -19.706193 0 1687500 -19.706194 -19.706194 0.095444813 0.12203796 0.08723537 0.077061113 -19.706194 0 1687600 -19.706194 -19.706194 0.03607859 0.017580207 0.059810244 0.030845318 -19.706194 0 1687700 -19.706194 -19.706194 0.025458471 0.051436248 0.013786562 0.011152604 -19.706194 0 1687800 -19.706194 -19.706194 -0.051371932 -0.064682878 -0.014414407 -0.075018511 -19.706194 0 1687900 -19.706194 -19.706194 -0.025932224 -0.021769367 -0.035939837 -0.020087469 -19.706194 0 1688000 -19.706194 -19.706194 0.00041825593 -0.00024921209 -0.0025353564 0.0040393363 -19.706194 0 1688100 -19.706194 -19.706194 -0.00022316055 -0.00095352635 0.00025747911 2.6565595e-05 -19.706194 0 1688200 -19.706194 -19.706194 0.0038533805 0.0041839535 0.0042676304 0.0031085577 -19.706194 0 1688220 -19.706194 -19.706194 -0.00012450689 -0.0005731684 -0.00079641384 0.00099606157 -19.706194 0 Loop time of 18.1977 on 1 procs for 1191 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7060227886 -19.7061940183 -19.7061940183 Force two-norm initial, final = 0.0633617 6.07804e-06 Force max component initial, final = 0.0570269 4.178e-06 Final line search alpha, max atom move = 1 4.178e-06 Iterations, force evaluations = 1191 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.807 | 17.807 | 17.807 | 0.0 | 97.85 Neigh | 0.023355 | 0.023355 | 0.023355 | 0.0 | 0.13 Comm | 0.10037 | 0.10037 | 0.10037 | 0.0 | 0.55 Output | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.00 Modify | 0.0013273 | 0.0013273 | 0.0013273 | 0.0 | 0.01 Other | | 0.265 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134831 ave 134831 max 134831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134831 Ave neighs/atom = 1162.34 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 : 1688220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688220 -19.698422 -19.698422 9.0340949 -4.8136725 5.1658283 26.750129 -19.698422 0 1688300 -19.698888 -19.698888 -0.11245849 -0.19281804 -0.21573219 0.07117477 -19.698888 0 1688400 -19.698893 -19.698893 -0.17785905 -0.06341412 -0.17827854 -0.29188447 -19.698893 0 1688500 -19.698894 -19.698894 -0.1087349 -0.10089651 -0.026143896 -0.1991643 -19.698894 0 1688600 -19.698895 -19.698895 0.014712597 -0.02564734 -0.004474929 0.074260061 -19.698895 0 1688700 -19.698895 -19.698895 -0.011322855 -0.018031659 -0.014104322 -0.0018325835 -19.698895 0 1688800 -19.698895 -19.698895 0.0086753992 0.015629235 -0.0051759657 0.015572928 -19.698895 0 1688900 -19.698895 -19.698895 0.0025366625 0.0019847788 0.0056950313 -6.9822677e-05 -19.698895 0 1689000 -19.698895 -19.698895 -0.004634084 -0.0017573707 -0.0075967661 -0.0045481152 -19.698895 0 1689100 -19.698895 -19.698895 -0.0030707683 -0.0030274584 -0.003481917 -0.0027029296 -19.698895 0 1689200 -19.698895 -19.698895 -0.00064356107 -0.0010605992 -0.00033081699 -0.00053926705 -19.698895 0 1689277 -19.698895 -19.698895 -6.6079493e-08 -9.7098076e-07 -6.0417839e-07 1.3769207e-06 -19.698895 0 Loop time of 16.1959 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6984219909 -19.6988951002 -19.6988951002 Force two-norm initial, final = 0.118136 1.16306e-07 Force max component initial, final = 0.112223 2.51857e-08 Final line search alpha, max atom move = 0.5 1.25929e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.815 | 15.815 | 15.815 | 0.0 | 97.65 Neigh | 0.054157 | 0.054157 | 0.054157 | 0.0 | 0.33 Comm | 0.09081 | 0.09081 | 0.09081 | 0.0 | 0.56 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.00 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.01 Other | | 0.2348 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134819 ave 134819 max 134819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134819 Ave neighs/atom = 1162.23 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1689277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689277 -19.688917 -19.688917 11.733848 -5.110211 5.5913783 34.720377 -19.688917 0 1689300 -19.689564 -19.689564 0.33924041 1.8284779 -1.1771412 0.36638457 -19.689564 0 1689400 -19.689654 -19.689654 -0.047409009 -0.04935468 -0.036025301 -0.056847045 -19.689654 0 1689500 -19.689654 -19.689654 -0.0070174699 0.0050197939 -0.014165027 -0.011907177 -19.689654 0 1689600 -19.689655 -19.689655 -0.0065985731 -0.011864705 -0.0015546969 -0.0063763172 -19.689655 0 1689700 -19.689655 -19.689655 -0.0021012454 -0.0015349539 -0.001379368 -0.0033894144 -19.689655 0 1689800 -19.689655 -19.689655 0.00011895005 -3.0387222e-06 2.6135135e-05 0.00033375373 -19.689655 0 1689900 -19.689655 -19.689655 -0.00014722609 -4.1603658e-05 -2.6587224e-05 -0.00037348738 -19.689655 0 1689919 -19.689655 -19.689655 -8.7838874e-06 8.3341342e-07 2.1158147e-07 -2.7396657e-05 -19.689655 0 Loop time of 9.86674 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6889173588 -19.689654532 -19.689654532 Force two-norm initial, final = 0.15168 1.34839e-07 Force max component initial, final = 0.145697 1.14957e-07 Final line search alpha, max atom move = 1 1.14957e-07 Iterations, force evaluations = 642 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5947 | 9.5947 | 9.5947 | 0.0 | 97.24 Neigh | 0.070504 | 0.070504 | 0.070504 | 0.0 | 0.71 Comm | 0.057279 | 0.057279 | 0.057279 | 0.0 | 0.58 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.00 Modify | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.01 Other | | 0.1433 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134771 ave 134771 max 134771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134771 Ave neighs/atom = 1161.82 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 : 1689919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689919 -19.679056 -19.679056 12.595732 -5.0665402 5.4211551 37.432583 -19.679056 0 1690000 -19.679875 -19.679875 0.086848013 0.021962561 0.05603636 0.18254512 -19.679875 0 1690100 -19.679887 -19.679887 0.024955263 0.10427615 -0.052433439 0.023023074 -19.679887 0 1690200 -19.679887 -19.679887 0.055909962 0.028849315 0.27999752 -0.14111695 -19.679887 0 1690300 -19.679888 -19.679888 0.037972223 -0.10486135 0.12642103 0.092356994 -19.679888 0 1690400 -19.679888 -19.679888 0.016472495 -0.0032918687 0.037364796 0.015344556 -19.679888 0 1690500 -19.679888 -19.679888 0.001818198 0.0067906347 0.0020367883 -0.003372829 -19.679888 0 1690600 -19.679888 -19.679888 0.0023851707 0.0036615795 0.0029222524 0.00057168042 -19.679888 0 1690679 -19.679888 -19.679888 -0.00014488768 -0.00046221783 0.00030450542 -0.00027695064 -19.679888 0 Loop time of 11.6869 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.679056483 -19.6798877905 -19.6798877905 Force two-norm initial, final = 0.162886 2.94927e-06 Force max component initial, final = 0.157132 1.94124e-06 Final line search alpha, max atom move = 1 1.94124e-06 Iterations, force evaluations = 760 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.375 | 11.375 | 11.375 | 0.0 | 97.34 Neigh | 0.073933 | 0.073933 | 0.073933 | 0.0 | 0.63 Comm | 0.067103 | 0.067103 | 0.067103 | 0.0 | 0.57 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.01 Other | | 0.1693 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134703 ave 134703 max 134703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134703 Ave neighs/atom = 1161.23 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 : 1690679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690679 -19.68693 -19.68693 -8.5727546 -1.4423851 0.79849247 -25.074371 -19.68693 0 1690700 -19.687306 -19.687306 -0.509701 0.19242375 0.14025599 -1.8617827 -19.687306 0 1690800 -19.687359 -19.687359 0.11995305 1.1991196 -1.0124019 0.17314143 -19.687359 0 1690900 -19.687369 -19.687369 0.086083793 0.029046407 0.34856476 -0.11935979 -19.687369 0 1691000 -19.687369 -19.687369 0.020868559 0.12168741 -0.066347433 0.0072657052 -19.687369 0 1691100 -19.68737 -19.68737 -0.0041165482 0.0058841655 -0.0081879931 -0.010045817 -19.68737 0 1691200 -19.68737 -19.68737 0.01115501 0.0063101992 0.016199662 0.010955168 -19.68737 0 1691300 -19.68737 -19.68737 -0.0020792041 0.0010392872 -0.0026825048 -0.0045943946 -19.68737 0 1691400 -19.68737 -19.68737 6.4152429e-05 -6.142243e-06 -9.7352138e-06 0.00020833474 -19.68737 0 1691500 -19.68737 -19.68737 0.00035806048 0.00012684024 0.001050428 -0.00010308685 -19.68737 0 1691600 -19.68737 -19.68737 -0.00014797759 -0.00022700545 -6.5280197e-05 -0.00015164711 -19.68737 0 1691700 -19.68737 -19.68737 9.2229891e-05 0.00015839403 7.8511393e-05 3.9784249e-05 -19.68737 0 1691736 -19.68737 -19.68737 -1.5531195e-07 -2.9206982e-07 5.0643274e-08 -2.2450931e-07 -19.68737 0 Loop time of 16.2632 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6869296671 -19.6873696564 -19.6873696564 Force two-norm initial, final = 0.107323 6.23186e-08 Force max component initial, final = 0.105294 1.32095e-08 Final line search alpha, max atom move = 0.5 6.60476e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.825 | 15.825 | 15.825 | 0.0 | 97.31 Neigh | 0.10557 | 0.10557 | 0.10557 | 0.0 | 0.65 Comm | 0.093897 | 0.093897 | 0.093897 | 0.0 | 0.58 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 0.01 Other | | 0.2368 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134765 ave 134765 max 134765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134765 Ave neighs/atom = 1161.77 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 : 1691736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691736 -19.677571 -19.677571 11.704723 -5.2951669 5.7631885 34.646147 -19.677571 0 1691800 -19.678271 -19.678271 -0.18676177 -0.22309477 -0.20983911 -0.12735142 -19.678271 0 1691900 -19.678285 -19.678285 -0.00056422033 0.0070056951 -0.043272249 0.034573893 -19.678285 0 1692000 -19.678287 -19.678287 0.0034936351 0.0064577786 -0.0015789878 0.0056021143 -19.678287 0 1692100 -19.678287 -19.678287 0.010110604 0.031750092 -0.0047712664 0.0033529875 -19.678287 0 1692200 -19.678287 -19.678287 0.0037986752 -0.026974115 0.027943398 0.010426743 -19.678287 0 1692300 -19.678287 -19.678287 -0.0096780379 -0.0069557701 -0.012678224 -0.0094001198 -19.678287 0 1692400 -19.678287 -19.678287 -0.00029045555 0.0016042909 -0.0016032153 -0.00087244217 -19.678287 0 1692440 -19.678287 -19.678287 3.8507363e-05 -6.2964057e-06 -1.906906e-06 0.0001237254 -19.678287 0 Loop time of 10.8139 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6775711715 -19.6782868519 -19.6782868519 Force two-norm initial, final = 0.151589 9.12022e-07 Force max component initial, final = 0.145447 5.19384e-07 Final line search alpha, max atom move = 0.5 2.59692e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.516 | 10.516 | 10.516 | 0.0 | 97.25 Neigh | 0.077432 | 0.077432 | 0.077432 | 0.0 | 0.72 Comm | 0.06258 | 0.06258 | 0.06258 | 0.0 | 0.58 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.00 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.01 Other | | 0.1565 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134727 ave 134727 max 134727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134727 Ave neighs/atom = 1161.44 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 : 1692440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692440 -19.6695 -19.6695 10.604857 -4.6350903 4.9113248 31.538335 -19.6695 0 1692500 -19.67007 -19.67007 -0.24580683 0.36043492 -0.025054453 -1.072801 -19.67007 0 1692600 -19.670092 -19.670092 0.018937726 0.35752093 -0.035221998 -0.26548575 -19.670092 0 1692700 -19.670093 -19.670093 0.05225134 0.065290551 0.19651406 -0.10505059 -19.670093 0 1692800 -19.670093 -19.670093 -0.0029007082 0.0049324456 -0.012509125 -0.0011254452 -19.670093 0 1692900 -19.670093 -19.670093 0.00090191755 0.0012202356 0.0006384931 0.00084702394 -19.670093 0 1693000 -19.670093 -19.670093 -1.2095512e-05 -6.3274323e-06 -2.7938349e-05 -2.0207536e-06 -19.670093 0 1693039 -19.670093 -19.670093 3.361948e-05 2.7129479e-05 0.00016770453 -9.3975568e-05 -19.670093 0 Loop time of 9.19813 on 1 procs for 599 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6695003959 -19.6700927871 -19.6700927871 Force two-norm initial, final = 0.137679 8.17042e-07 Force max component initial, final = 0.132446 7.04475e-07 Final line search alpha, max atom move = 1 7.04475e-07 Iterations, force evaluations = 599 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9364 | 8.9364 | 8.9364 | 0.0 | 97.15 Neigh | 0.074121 | 0.074121 | 0.074121 | 0.0 | 0.81 Comm | 0.053702 | 0.053702 | 0.053702 | 0.0 | 0.58 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.00 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.01 Other | | 0.1331 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134655 ave 134655 max 134655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134655 Ave neighs/atom = 1160.82 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693039 -19.662757 -19.662757 8.9412092 -3.8879989 3.9832523 26.728374 -19.662757 0 1693100 -19.663168 -19.663168 -0.15223106 -0.76842579 0.033063805 0.27866881 -19.663168 0 1693200 -19.663185 -19.663185 0.040496097 0.11345902 0.0094530585 -0.0014237915 -19.663185 0 1693300 -19.663185 -19.663185 0.010454036 0.027223679 0.040843277 -0.036704847 -19.663185 0 1693400 -19.663185 -19.663185 0.0029476125 0.0022368838 0.0019726011 0.0046333527 -19.663185 0 1693500 -19.663185 -19.663185 -0.0023179706 -0.0032703697 -0.0013658088 -0.0023177333 -19.663185 0 1693523 -19.663185 -19.663185 4.7991271e-05 -3.977626e-05 7.0601884e-05 0.00011314819 -19.663185 0 Loop time of 7.46284 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6627568679 -19.6631854364 -19.6631854364 Force two-norm initial, final = 0.116565 7.48854e-07 Force max component initial, final = 0.112283 4.75313e-07 Final line search alpha, max atom move = 1 4.75313e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2359 | 7.2359 | 7.2359 | 0.0 | 96.96 Neigh | 0.073926 | 0.073926 | 0.073926 | 0.0 | 0.99 Comm | 0.044233 | 0.044233 | 0.044233 | 0.0 | 0.59 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.00 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.01 Other | | 0.1081 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134623 ave 134623 max 134623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134623 Ave neighs/atom = 1160.54 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 : 1693523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693523 -19.657493 -19.657493 7.0243706 -2.9767137 3.0250875 21.024738 -19.657493 0 1693600 -19.657759 -19.657759 0.14857348 0.12307238 -0.1155454 0.43819346 -19.657759 0 1693700 -19.657762 -19.657762 0.024170314 -0.051921024 0.11770728 0.0067246871 -19.657762 0 1693800 -19.657762 -19.657762 0.018995291 -0.0063664462 0.0081834492 0.05516887 -19.657762 0 1693900 -19.657762 -19.657762 0.078302106 0.086645354 0.041175304 0.10708566 -19.657762 0 1694000 -19.657763 -19.657763 0.00063166169 -0.0052134277 0.0027882063 0.0043202065 -19.657763 0 1694100 -19.657763 -19.657763 -0.014888903 -0.015153508 -0.012758043 -0.016755157 -19.657763 0 1694200 -19.657763 -19.657763 -0.0015477047 -0.00012559704 -0.0047855012 0.00026798426 -19.657763 0 1694300 -19.657763 -19.657763 -2.3464561e-05 -1.91605e-05 -0.00017040234 0.00011916916 -19.657763 0 1694400 -19.657763 -19.657763 -4.8445953e-06 -2.7820127e-05 1.0101134e-05 3.1852072e-06 -19.657763 0 1694406 -19.657763 -19.657763 8.4470129e-06 8.1934368e-06 8.1316695e-06 9.0159324e-06 -19.657763 0 Loop time of 13.5175 on 1 procs for 883 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6574926301 -19.6577625612 -19.6577625612 Force two-norm initial, final = 0.0916009 6.91455e-08 Force max component initial, final = 0.0883476 3.78852e-08 Final line search alpha, max atom move = 1 3.78852e-08 Iterations, force evaluations = 883 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.193 | 13.193 | 13.193 | 0.0 | 97.60 Neigh | 0.050608 | 0.050608 | 0.050608 | 0.0 | 0.37 Comm | 0.076244 | 0.076244 | 0.076244 | 0.0 | 0.56 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.01 Other | | 0.1966 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134548 ave 134548 max 134548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134548 Ave neighs/atom = 1159.9 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1694406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694406 -19.653766 -19.653766 4.9642499 -2.1280443 2.0979746 14.92282 -19.653766 0 1694500 -19.653905 -19.653905 -0.27700893 -0.22302164 -0.25631845 -0.35168669 -19.653905 0 1694600 -19.653907 -19.653907 0.034608636 -0.0031757297 0.042338402 0.064663237 -19.653907 0 1694700 -19.653907 -19.653907 0.020886945 0.01774459 0.042082212 0.002834032 -19.653907 0 1694800 -19.653907 -19.653907 0.00028437857 0.00098225827 -2.6872553e-05 -0.00010224999 -19.653907 0 1694900 -19.653907 -19.653907 5.996593e-05 -0.00045184953 0.0001675618 0.00046418553 -19.653907 0 1695000 -19.653907 -19.653907 -9.6804193e-05 -4.7047555e-05 6.6791665e-05 -0.00031015669 -19.653907 0 1695022 -19.653907 -19.653907 -8.6099785e-05 -1.7302786e-05 -0.00031853167 7.7535098e-05 -19.653907 0 Loop time of 9.45888 on 1 procs for 616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6537659092 -19.6539069556 -19.6539069556 Force two-norm initial, final = 0.0650271 1.92011e-06 Force max component initial, final = 0.0627211 1.339e-06 Final line search alpha, max atom move = 1 1.339e-06 Iterations, force evaluations = 616 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2148 | 9.2148 | 9.2148 | 0.0 | 97.42 Neigh | 0.050987 | 0.050987 | 0.050987 | 0.0 | 0.54 Comm | 0.054239 | 0.054239 | 0.054239 | 0.0 | 0.57 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.01 Other | | 0.1379 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134525 ave 134525 max 134525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134525 Ave neighs/atom = 1159.7 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1695022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695022 -19.651595 -19.651595 2.881782 -1.2205872 1.2023885 8.6635445 -19.651595 0 1695100 -19.651646 -19.651646 -0.14872806 -0.23399909 0.017320471 -0.22950556 -19.651646 0 1695200 -19.651647 -19.651647 0.029774084 -0.15677568 0.14660778 0.099490147 -19.651647 0 1695300 -19.651648 -19.651648 0.014143531 -0.035436887 0.034096196 0.043771284 -19.651648 0 1695400 -19.651648 -19.651648 -0.0045639925 -0.0038783841 -0.0050280199 -0.0047855736 -19.651648 0 1695500 -19.651648 -19.651648 8.4401188e-05 -0.00016651344 0.00011396334 0.00030575366 -19.651648 0 1695600 -19.651648 -19.651648 0.00017461499 0.00012279512 0.00025096181 0.00015008806 -19.651648 0 1695700 -19.651648 -19.651648 6.1968617e-07 7.5127712e-07 2.9476765e-07 8.1301373e-07 -19.651648 0 1695800 -19.651648 -19.651648 1.4436194e-08 1.0560373e-08 3.4719146e-08 -1.9709356e-09 -19.651648 0 1695835 -19.651648 -19.651648 5.5340602e-09 1.4324268e-08 -1.4582064e-08 1.6859976e-08 -19.651648 0 Loop time of 12.405 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6515951152 -19.6516484465 -19.6516484465 Force two-norm initial, final = 0.0378028 1.94891e-10 Force max component initial, final = 0.0364191 7.08743e-11 Final line search alpha, max atom move = 1 7.08743e-11 Iterations, force evaluations = 813 1625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.125 | 12.125 | 12.125 | 0.0 | 97.75 Neigh | 0.027433 | 0.027433 | 0.027433 | 0.0 | 0.22 Comm | 0.069142 | 0.069142 | 0.069142 | 0.0 | 0.56 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.01 Other | | 0.1819 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134525 ave 134525 max 134525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134525 Ave neighs/atom = 1159.7 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 : 1695835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695835 -19.650983 -19.650983 0.85258111 -0.30909598 0.34053543 2.5263039 -19.650983 0 1695900 -19.650994 -19.650994 0.020035842 0.017938061 0.019877013 0.022292451 -19.650994 0 1696000 -19.650994 -19.650994 0.037364968 0.046214804 -0.05018544 0.11606554 -19.650994 0 1696100 -19.650994 -19.650994 0.006289109 -0.036143601 0.020741301 0.034269627 -19.650994 0 1696200 -19.650994 -19.650994 6.2173065e-05 0.0034197678 0.0010769885 -0.0043102371 -19.650994 0 1696300 -19.650994 -19.650994 0.024963748 0.023728502 0.031379074 0.019783666 -19.650994 0 1696400 -19.650994 -19.650994 0.00045620217 -0.00040924738 -0.0014974228 0.0032752767 -19.650994 0 1696500 -19.650994 -19.650994 -0.0004319375 -0.00071728158 -0.00071726497 0.00013873407 -19.650994 0 Loop time of 10.1503 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6509832507 -19.6509944696 -19.6509944696 Force two-norm initial, final = 0.0112721 4.47785e-06 Force max component initial, final = 0.0106209 3.01564e-06 Final line search alpha, max atom move = 1 3.01564e-06 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9284 | 9.9284 | 9.9284 | 0.0 | 97.81 Neigh | 0.015678 | 0.015678 | 0.015678 | 0.0 | 0.15 Comm | 0.056327 | 0.056327 | 0.056327 | 0.0 | 0.55 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.01 Other | | 0.149 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134498 ave 134498 max 134498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134498 Ave neighs/atom = 1159.47 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 : 1696500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696500 -19.651931 -19.651931 -1.1451538 0.53148394 -0.45863078 -3.5083146 -19.651931 0 1696600 -19.651945 -19.651945 0.015907936 -0.15668674 0.099255981 0.10515457 -19.651945 0 1696700 -19.651946 -19.651946 -0.0089902693 0.020690529 -0.030195574 -0.017465762 -19.651946 0 1696800 -19.651946 -19.651946 -0.00072436199 -0.023500566 0.0058782856 0.015449195 -19.651946 0 1696900 -19.651946 -19.651946 -0.014863505 -0.014623099 -0.021707428 -0.0082599872 -19.651946 0 1697000 -19.651946 -19.651946 4.6895216e-06 3.7345668e-05 -9.0220159e-05 6.6943056e-05 -19.651946 0 1697100 -19.651946 -19.651946 -3.3939367e-06 -4.7521459e-06 -1.0621753e-05 5.1920885e-06 -19.651946 0 1697200 -19.651946 -19.651946 -5.4669914e-07 -4.4498169e-07 -6.0670563e-07 -5.8841009e-07 -19.651946 0 1697252 -19.651946 -19.651946 -4.6066784e-09 9.5831124e-09 -1.6905673e-08 -6.4974748e-09 -19.651946 0 Loop time of 11.4987 on 1 procs for 752 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 = -19.651930524 -19.6519456617 -19.6519456617 Force two-norm initial, final = 0.0154886 2.42101e-10 Force max component initial, final = 0.0147498 7.1073e-11 Final line search alpha, max atom move = 0.5 3.55365e-11 Iterations, force evaluations = 752 1503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.259 | 11.259 | 11.259 | 0.0 | 97.91 Neigh | 0.0077963 | 0.0077963 | 0.0077963 | 0.0 | 0.07 Comm | 0.063191 | 0.063191 | 0.063191 | 0.0 | 0.55 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.00 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.01 Other | | 0.1678 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134537 ave 134537 max 134537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134537 Ave neighs/atom = 1159.8 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 : 1697252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697252 -19.654438 -19.654438 -3.1183101 1.3304534 -1.2937832 -9.3916004 -19.654438 0 1697300 -19.654493 -19.654493 -0.48560551 -0.50440515 -0.88484723 -0.067564162 -19.654493 0 1697400 -19.6545 -19.6545 0.19958917 0.1127041 -0.0028441282 0.48890754 -19.6545 0 1697500 -19.654501 -19.654501 0.10124038 -0.019074539 0.29155145 0.031244213 -19.654501 0 1697600 -19.654501 -19.654501 -0.04644101 -0.03624922 -0.031703046 -0.071370763 -19.654501 0 1697700 -19.654502 -19.654502 -0.051971748 -0.053629795 -0.029241714 -0.073043735 -19.654502 0 1697800 -19.654502 -19.654502 -0.00038865342 -8.5934009e-05 -0.0043515302 0.0032715039 -19.654502 0 1697900 -19.654502 -19.654502 0.011642197 0.0015350793 0.014188095 0.019203417 -19.654502 0 1698000 -19.654502 -19.654502 -0.0028230106 -0.0068757272 0.00075183837 -0.002345143 -19.654502 0 1698100 -19.654502 -19.654502 0.0050938848 0.0045832201 0.004778217 0.0059202174 -19.654502 0 1698200 -19.654502 -19.654502 -0.00066638679 0.001010879 -0.0011400445 -0.0018699949 -19.654502 0 1698300 -19.654502 -19.654502 -0.00052553324 -0.0014359805 -0.00046229967 0.00032168044 -19.654502 0 1698400 -19.654502 -19.654502 -1.3604283e-05 0.00017915534 1.5256585e-07 -0.00022012076 -19.654502 0 1698500 -19.654502 -19.654502 -0.00033571779 -0.00020842254 -0.00044420364 -0.00035452718 -19.654502 0 1698600 -19.654502 -19.654502 1.1709517e-07 -1.9468038e-06 -4.0409328e-07 2.7021826e-06 -19.654502 0 1698660 -19.654502 -19.654502 -2.9490861e-10 3.8284741e-10 -5.1392524e-10 -7.53648e-10 -19.654502 0 Loop time of 21.4862 on 1 procs for 1408 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 = -19.6544377618 -19.6545016222 -19.6545016222 Force two-norm initial, final = 0.0409443 3.60848e-10 Force max component initial, final = 0.039483 7.20743e-11 Final line search alpha, max atom move = 0.5 3.60372e-11 Iterations, force evaluations = 1408 2813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.032 | 21.032 | 21.032 | 0.0 | 97.89 Neigh | 0.019368 | 0.019368 | 0.019368 | 0.0 | 0.09 Comm | 0.11805 | 0.11805 | 0.11805 | 0.0 | 0.55 Output | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.00 Modify | 0.0015419 | 0.0015419 | 0.0015419 | 0.0 | 0.01 Other | | 0.3149 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134547 ave 134547 max 134547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134547 Ave neighs/atom = 1159.89 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 : 1698660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698660 -19.658499 -19.658499 -4.9444057 2.1696405 -2.0776728 -14.925185 -19.658499 0 1698700 -19.658643 -19.658643 -0.040413106 0.022074685 -0.086392179 -0.056921823 -19.658643 0 1698800 -19.658652 -19.658652 0.12856664 -0.017468039 0.19523444 0.20793351 -19.658652 0 1698900 -19.658652 -19.658652 -0.10375936 -0.08185962 -0.16129459 -0.068123866 -19.658652 0 1699000 -19.658652 -19.658652 0.032983293 0.17006098 -0.077922491 0.0068113895 -19.658652 0 1699100 -19.658652 -19.658652 0.012585649 -0.0072213647 0.026992971 0.017985341 -19.658652 0 1699200 -19.658652 -19.658652 -0.0077530236 -0.0026864663 -0.0035066866 -0.017065918 -19.658652 0 1699300 -19.658652 -19.658652 0.00044392826 0.001512896 -0.0010191189 0.00083800771 -19.658652 0 1699400 -19.658652 -19.658652 2.5190294e-05 0.00011952848 5.8128185e-05 -0.00010208578 -19.658652 0 1699414 -19.658652 -19.658652 -0.00013500569 -0.00031317555 -0.00015619229 6.4350779e-05 -19.658652 0 Loop time of 11.5453 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6584987563 -19.6586524379 -19.6586524379 Force two-norm initial, final = 0.0650439 1.51034e-06 Force max component initial, final = 0.0627398 1.31621e-06 Final line search alpha, max atom move = 1 1.31621e-06 Iterations, force evaluations = 754 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.26 | 11.26 | 11.26 | 0.0 | 97.53 Neigh | 0.050776 | 0.050776 | 0.050776 | 0.0 | 0.44 Comm | 0.065382 | 0.065382 | 0.065382 | 0.0 | 0.57 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.01 Other | | 0.1682 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134537 ave 134537 max 134537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134537 Ave neighs/atom = 1159.8 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 : 1699414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699414 -19.664082 -19.664082 -6.7144996 2.8694973 -2.8529946 -20.160001 -19.664082 0 1699500 -19.664357 -19.664357 0.31209842 0.11605435 0.34973901 0.47050191 -19.664357 0 1699600 -19.66436 -19.66436 -0.037233758 0.013739577 0.018272324 -0.14371317 -19.66436 0 1699700 -19.66436 -19.66436 -0.0073257434 -0.0061754273 -0.065321002 0.049519199 -19.66436 0 1699800 -19.664361 -19.664361 0.0092381228 0.019347116 0.0041215846 0.0042456673 -19.664361 0 1699900 -19.664361 -19.664361 -0.026242341 -0.0086429138 -0.024580501 -0.045503607 -19.664361 0 1700000 -19.664361 -19.664361 -0.0015537057 0.0062371915 6.1878356e-05 -0.010960187 -19.664361 0 1700100 -19.664361 -19.664361 -0.00085842385 0.0010881755 -0.0029303856 -0.00073306148 -19.664361 0 1700200 -19.664361 -19.664361 0.00024505624 0.00053265083 0.00019203433 1.0483569e-05 -19.664361 0 1700218 -19.664361 -19.664361 3.1907235e-05 4.2410379e-05 0.0001134772 -6.016587e-05 -19.664361 0 Loop time of 12.3546 on 1 procs for 804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6640823774 -19.6643608939 -19.6643608939 Force two-norm initial, final = 0.087808 7.99529e-07 Force max component initial, final = 0.0847302 4.76831e-07 Final line search alpha, max atom move = 1 4.76831e-07 Iterations, force evaluations = 804 1607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.02 | 12.02 | 12.02 | 0.0 | 97.29 Neigh | 0.082395 | 0.082395 | 0.082395 | 0.0 | 0.67 Comm | 0.071107 | 0.071107 | 0.071107 | 0.0 | 0.58 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.01 Other | | 0.1799 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134587 ave 134587 max 134587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134587 Ave neighs/atom = 1160.23 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 : 1700218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700218 -19.671102 -19.671102 -8.2817262 3.5410598 -3.6342102 -24.752028 -19.671102 0 1700300 -19.67152 -19.67152 0.45073925 0.25960886 -0.12549829 1.2181072 -19.67152 0 1700400 -19.671525 -19.671525 0.0048084556 -0.41159807 -0.082770151 0.50879358 -19.671525 0 1700500 -19.671526 -19.671526 0.011465885 0.041889723 0.057709306 -0.065201375 -19.671526 0 1700600 -19.671527 -19.671527 0.020323736 -0.070273227 0.10362295 0.027621482 -19.671527 0 1700700 -19.671527 -19.671527 -0.0035776563 -0.001405541 -0.0086155186 -0.00071190936 -19.671527 0 1700800 -19.671527 -19.671527 0.0028736232 0.0093260396 -0.023500936 0.022795766 -19.671527 0 1700900 -19.671527 -19.671527 0.00031844729 5.7804897e-05 0.0015137439 -0.00061620695 -19.671527 0 1700978 -19.671527 -19.671527 -1.4347746e-05 1.4382281e-05 8.7339672e-05 -0.00014476519 -19.671527 0 Loop time of 11.6791 on 1 procs for 760 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6711023754 -19.6715268146 -19.6715268146 Force two-norm initial, final = 0.107875 7.2744e-07 Force max component initial, final = 0.104005 6.08303e-07 Final line search alpha, max atom move = 1 6.08303e-07 Iterations, force evaluations = 760 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.333 | 11.333 | 11.333 | 0.0 | 97.04 Neigh | 0.10597 | 0.10597 | 0.10597 | 0.0 | 0.91 Comm | 0.068996 | 0.068996 | 0.068996 | 0.0 | 0.59 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.00 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.01 Other | | 0.1697 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134572 ave 134572 max 134572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134572 Ave neighs/atom = 1160.1 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 : 1700978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700978 -19.679358 -19.679358 -9.5438467 4.1052267 -4.3677387 -28.369028 -19.679358 0 1701000 -19.679862 -19.679862 -0.26977115 -0.15704493 -0.25622266 -0.39604587 -19.679862 0 1701100 -19.679922 -19.679922 0.28122867 1.2363365 0.45698408 -0.84963454 -19.679922 0 1701200 -19.679924 -19.679924 -0.057824139 -0.075587114 -0.11118644 0.013301135 -19.679924 0 1701300 -19.679924 -19.679924 -0.006118568 -0.027120157 -0.013266938 0.022031391 -19.679924 0 1701400 -19.679924 -19.679924 0.0055348055 0.018820723 -0.010360366 0.0081440598 -19.679924 0 1701500 -19.679924 -19.679924 0.0014298185 0.0044530335 -0.00023937612 7.5798215e-05 -19.679924 0 1701600 -19.679924 -19.679924 -0.00051210918 0.00017648404 -0.001429545 -0.00028326653 -19.679924 0 1701684 -19.679924 -19.679924 -5.4157137e-10 4.8946071e-07 1.5920822e-07 -6.5029364e-07 -19.679924 0 Loop time of 10.8763 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6793578172 -19.6799241221 -19.6799241221 Force two-norm initial, final = 0.123774 5.90115e-08 Force max component initial, final = 0.119169 1.46031e-08 Final line search alpha, max atom move = 0.5 7.30156e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.555 | 10.555 | 10.555 | 0.0 | 97.04 Neigh | 0.098242 | 0.098242 | 0.098242 | 0.0 | 0.90 Comm | 0.064353 | 0.064353 | 0.064353 | 0.0 | 0.59 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.00 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.01 Other | | 0.1582 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134583 ave 134583 max 134583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134583 Ave neighs/atom = 1160.2 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 : 1701684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701684 -19.688445 -19.688445 -10.277568 4.62127 -5.0020205 -30.451955 -19.688445 0 1701700 -19.689011 -19.689011 -5.1754181 -7.3454912 -4.7950529 -3.3857103 -19.689011 0 1701800 -19.689104 -19.689104 0.11517103 0.52764927 -0.76035298 0.5782168 -19.689104 0 1701900 -19.689107 -19.689107 0.15175737 0.14572451 0.11685616 0.19269144 -19.689107 0 1702000 -19.689107 -19.689107 0.060475646 0.00710661 0.056258763 0.11806157 -19.689107 0 1702100 -19.689107 -19.689107 -0.0054079363 0.00020337019 -0.013659069 -0.0027681097 -19.689107 0 1702200 -19.689107 -19.689107 -0.0082611459 -0.021212821 0.014593241 -0.018163858 -19.689107 0 1702300 -19.689107 -19.689107 0.0032190699 0.0027085553 0.0033212038 0.0036274505 -19.689107 0 1702390 -19.689107 -19.689107 7.5896192e-08 2.3916985e-07 1.1645994e-06 -1.1760807e-06 -19.689107 0 Loop time of 10.8272 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6884453041 -19.6891068112 -19.6891068112 Force two-norm initial, final = 0.133174 3.3398e-07 Force max component initial, final = 0.127876 7.08396e-08 Final line search alpha, max atom move = 0.5 3.54198e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.535 | 10.535 | 10.535 | 0.0 | 97.30 Neigh | 0.070722 | 0.070722 | 0.070722 | 0.0 | 0.65 Comm | 0.062956 | 0.062956 | 0.062956 | 0.0 | 0.58 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.01 Other | | 0.1573 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134684 ave 134684 max 134684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134684 Ave neighs/atom = 1161.07 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 : 1702390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702390 -19.69763 -19.69763 -10.171052 4.9880663 -5.4883682 -30.012854 -19.69763 0 1702400 -19.69807 -19.69807 3.988444 7.1501117 11.203235 -6.388015 -19.69807 0 1702500 -19.698283 -19.698283 -0.11299939 -0.14714488 -0.15066923 -0.041184072 -19.698283 0 1702600 -19.698283 -19.698283 -0.11889898 -0.11427215 -0.098137616 -0.14428718 -19.698283 0 1702700 -19.698284 -19.698284 -0.046426438 0.016668415 -0.014683954 -0.14126378 -19.698284 0 1702800 -19.698284 -19.698284 -0.053696987 0.044525209 -0.10433985 -0.10127632 -19.698284 0 1702900 -19.698284 -19.698284 0.012910615 0.013254336 0.014300004 0.011177505 -19.698284 0 1703000 -19.698284 -19.698284 1.7644823e-06 -0.0011656507 -2.5571089e-05 0.0011965152 -19.698284 0 1703096 -19.698284 -19.698284 -2.066962e-07 3.599988e-06 -4.5257763e-06 3.0569968e-07 -19.698284 0 Loop time of 10.8599 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6976304583 -19.6982837679 -19.6982837679 Force two-norm initial, final = 0.131917 1.02624e-07 Force max component initial, final = 0.125988 2.98572e-08 Final line search alpha, max atom move = 0.5 1.49286e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.563 | 10.563 | 10.563 | 0.0 | 97.27 Neigh | 0.074634 | 0.074634 | 0.074634 | 0.0 | 0.69 Comm | 0.062748 | 0.062748 | 0.062748 | 0.0 | 0.58 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.01 Other | | 0.1585 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134658 ave 134658 max 134658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134658 Ave neighs/atom = 1160.84 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 : 1703096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703096 -19.705731 -19.705731 -8.7615813 5.2094951 -5.6230749 -25.871164 -19.705731 0 1703100 -19.705856 -19.705856 -5.6570653 1.0349056 17.399287 -35.405388 -19.705856 0 1703200 -19.706228 -19.706228 0.0090816393 -0.055227968 -0.07840584 0.16087873 -19.706228 0 1703300 -19.706229 -19.706229 0.077414473 0.13571773 0.02135373 0.075171959 -19.706229 0 1703400 -19.706229 -19.706229 0.05400525 0.080889859 0.023020224 0.058105667 -19.706229 0 1703500 -19.70623 -19.70623 -0.072013837 -0.024963215 -0.10530592 -0.085772379 -19.70623 0 1703600 -19.70623 -19.70623 -0.018284083 -0.011646066 -0.016645787 -0.026560395 -19.70623 0 1703700 -19.70623 -19.70623 -8.207116e-05 -0.00031846374 0.00042252846 -0.00035027819 -19.70623 0 1703800 -19.70623 -19.70623 -6.7094559e-05 -0.0002845061 0.0040709702 -0.0039877478 -19.70623 0 1703900 -19.70623 -19.70623 -2.7162885e-06 3.9934182e-05 -7.7569181e-05 2.9486133e-05 -19.70623 0 1704000 -19.70623 -19.70623 -3.0936002e-06 -1.4260767e-05 -7.1876295e-06 1.2167596e-05 -19.70623 0 1704100 -19.70623 -19.70623 -7.1109715e-07 -5.942285e-07 -5.353958e-07 -1.0036672e-06 -19.70623 0 1704153 -19.70623 -19.70623 -4.9106823e-10 7.6079329e-09 -1.0647753e-08 1.566615e-09 -19.70623 0 Loop time of 16.2136 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7057310013 -19.7062299122 -19.7062299122 Force two-norm initial, final = 0.115121 5.26739e-10 Force max component initial, final = 0.108566 1.52858e-10 Final line search alpha, max atom move = 0.5 7.6429e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.808 | 15.808 | 15.808 | 0.0 | 97.50 Neigh | 0.076489 | 0.076489 | 0.076489 | 0.0 | 0.47 Comm | 0.092055 | 0.092055 | 0.092055 | 0.0 | 0.57 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.01 Other | | 0.2354 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134784 ave 134784 max 134784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134784 Ave neighs/atom = 1161.93 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 : 1704153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704153 -19.71114 -19.71114 -5.7094543 5.1586923 -5.2826339 -17.004421 -19.71114 0 1704200 -19.711371 -19.711371 -0.74487597 -0.70882713 -1.0148071 -0.51099365 -19.711371 0 1704300 -19.711383 -19.711383 0.025643288 -0.057367345 0.22186086 -0.087563654 -19.711383 0 1704400 -19.711383 -19.711383 -0.066842618 -0.030116336 0.014340645 -0.18475216 -19.711383 0 1704500 -19.711384 -19.711384 -0.024795246 -0.042198002 0.017847802 -0.050035539 -19.711384 0 1704600 -19.711384 -19.711384 0.017195737 0.015573316 0.048922345 -0.012908449 -19.711384 0 1704700 -19.711384 -19.711384 0.00040387609 0.00084293346 0.00058974296 -0.00022104815 -19.711384 0 1704800 -19.711384 -19.711384 0.00025851674 0.00056725683 0.00056426919 -0.00035597581 -19.711384 0 1704869 -19.711384 -19.711384 1.9629459e-05 7.9321342e-06 3.590556e-05 1.5050684e-05 -19.711384 0 Loop time of 10.9942 on 1 procs for 716 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 = -19.7111403586 -19.7113836192 -19.7113836192 Force two-norm initial, final = 0.0791257 3.03137e-07 Force max component initial, final = 0.0713372 1.50621e-07 Final line search alpha, max atom move = 0.5 7.53106e-08 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.71 | 10.71 | 10.71 | 0.0 | 97.41 Neigh | 0.061043 | 0.061043 | 0.061043 | 0.0 | 0.56 Comm | 0.062756 | 0.062756 | 0.062756 | 0.0 | 0.57 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.01 Other | | 0.1595 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134864 ave 134864 max 134864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134864 Ave neighs/atom = 1162.62 Neighbor list builds = 31 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 : 1704869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704869 -19.712225 -19.712225 -0.89407318 4.740261 -4.3371585 -3.085322 -19.712225 0 1704900 -19.712286 -19.712286 -0.099172704 -0.35320366 -0.20149346 0.25717901 -19.712286 0 1705000 -19.712293 -19.712293 -0.16036841 -0.19701147 -0.52564304 0.24154927 -19.712293 0 1705100 -19.712294 -19.712294 0.024836477 0.036016648 0.013364245 0.025128539 -19.712294 0 1705200 -19.712294 -19.712294 0.0026562848 -0.001314161 0.014595976 -0.00531296 -19.712294 0 1705300 -19.712294 -19.712294 -0.019164375 -0.02268755 -0.029325473 -0.005480102 -19.712294 0 1705400 -19.712294 -19.712294 -0.0010323549 -0.0017254458 -0.0015419775 0.00017035875 -19.712294 0 1705500 -19.712294 -19.712294 -0.00064557778 -0.00078410007 -0.00054534913 -0.00060728412 -19.712294 0 1705543 -19.712294 -19.712294 -0.00046575856 -0.00036205206 -0.00041441552 -0.00062080809 -19.712294 0 Loop time of 10.3304 on 1 procs for 674 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.712225207 -19.7122939096 -19.7122939096 Force two-norm initial, final = 0.0309063 3.48466e-06 Force max component initial, final = 0.0198829 2.604e-06 Final line search alpha, max atom move = 1 2.604e-06 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.1 | 10.1 | 10.1 | 0.0 | 97.77 Neigh | 0.021787 | 0.021787 | 0.021787 | 0.0 | 0.21 Comm | 0.057208 | 0.057208 | 0.057208 | 0.0 | 0.55 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.01 Other | | 0.1501 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134853 ave 134853 max 134853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134853 Ave neighs/atom = 1162.53 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 : 1705543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705543 -19.70812 -19.70812 4.9014715 3.7739877 -2.8703997 13.800827 -19.70812 0 1705600 -19.7083 -19.7083 -0.20128432 -0.53978801 -0.19802838 0.13396345 -19.7083 0 1705700 -19.708304 -19.708304 0.35377254 0.025759876 0.54541302 0.49014474 -19.708304 0 1705800 -19.708306 -19.708306 -0.059276419 -0.1329875 0.19153925 -0.236381 -19.708306 0 1705900 -19.708309 -19.708309 0.47980774 0.99086991 1.0580991 -0.60954579 -19.708309 0 1706000 -19.70831 -19.70831 -0.024493174 0.033917226 -0.039162273 -0.068234474 -19.70831 0 1706100 -19.70831 -19.70831 0.056501673 0.038674372 0.081736932 0.049093714 -19.70831 0 1706200 -19.708311 -19.708311 -0.025950814 -0.070187375 -0.034862938 0.027197871 -19.708311 0 1706300 -19.708311 -19.708311 -0.020775535 -0.014285818 -0.031967178 -0.016073611 -19.708311 0 1706348 -19.708311 -19.708311 -0.00022487361 -0.00084505256 3.3222886e-05 0.00013720885 -19.708311 0 Loop time of 12.3594 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7081200911 -19.7083106791 -19.7083106791 Force two-norm initial, final = 0.0627614 3.89705e-06 Force max component initial, final = 0.0578855 3.54485e-06 Final line search alpha, max atom move = 1 3.54485e-06 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.082 | 12.082 | 12.082 | 0.0 | 97.76 Neigh | 0.027719 | 0.027719 | 0.027719 | 0.0 | 0.22 Comm | 0.068369 | 0.068369 | 0.068369 | 0.0 | 0.55 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.01 Other | | 0.1798 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134809 ave 134809 max 134809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134809 Ave neighs/atom = 1162.15 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 : 1706348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706348 -19.699366 -19.699366 10.555226 2.4846858 -1.1821456 30.363139 -19.699366 0 1706400 -19.699956 -19.699956 -0.22767947 -0.30829389 -0.45455477 0.079810244 -19.699956 0 1706500 -19.69998 -19.69998 0.11222915 0.15765368 0.083921549 0.095112216 -19.69998 0 1706600 -19.699981 -19.699981 0.010197151 -0.0012638806 0.012320717 0.019534615 -19.699981 0 1706700 -19.699981 -19.699981 0.0021078119 -0.0083999036 0.0066044591 0.0081188802 -19.699981 0 1706800 -19.699981 -19.699981 0.015496365 0.00097852336 0.02732218 0.01818839 -19.699981 0 1706900 -19.699981 -19.699981 -0.01247195 -0.010213993 -0.019957362 -0.0072444933 -19.699981 0 1707000 -19.699981 -19.699981 0.0025667927 0.0068594667 0.0027567933 -0.001915882 -19.699981 0 1707100 -19.699981 -19.699981 0.00020372186 0.00046029183 0.0005816934 -0.00043081966 -19.699981 0 1707200 -19.699981 -19.699981 6.5640475e-06 3.0674152e-05 3.8963198e-05 -4.9945207e-05 -19.699981 0 1707207 -19.699981 -19.699981 -8.6672387e-07 -2.0479225e-07 -9.1116364e-07 -1.4842157e-06 -19.699981 0 Loop time of 13.2161 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6993658924 -19.6999814185 -19.6999814185 Force two-norm initial, final = 0.130379 1.40953e-08 Force max component initial, final = 0.127371 6.22578e-09 Final line search alpha, max atom move = 1 6.22578e-09 Iterations, force evaluations = 859 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.863 | 12.863 | 12.863 | 0.0 | 97.33 Neigh | 0.083615 | 0.083615 | 0.083615 | 0.0 | 0.63 Comm | 0.076025 | 0.076025 | 0.076025 | 0.0 | 0.58 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.01 Other | | 0.1918 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134771 ave 134771 max 134771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134771 Ave neighs/atom = 1161.82 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707207 -19.687645 -19.687645 14.556797 0.87042266 0.18397911 42.615988 -19.687645 0 1707300 -19.688718 -19.688718 0.52266912 0.28115138 0.71330311 0.57355286 -19.688718 0 1707400 -19.688743 -19.688743 0.25772606 0.45445178 0.42487595 -0.10614956 -19.688743 0 1707500 -19.688743 -19.688743 -0.020051737 -0.18917408 -0.1053702 0.23438907 -19.688743 0 1707600 -19.688744 -19.688744 0.0029077669 0.016966157 -0.022595792 0.014352936 -19.688744 0 1707700 -19.688744 -19.688744 0.0037356405 0.0031679573 0.0056125511 0.0024264131 -19.688744 0 1707800 -19.688744 -19.688744 -0.0032545923 -0.001684103 -0.0024873258 -0.005592348 -19.688744 0 1707900 -19.688744 -19.688744 0.0054794849 0.0072911659 0.0065885337 0.0025587552 -19.688744 0 1707988 -19.688744 -19.688744 5.8865084e-05 5.3850022e-05 9.546063e-05 2.72846e-05 -19.688744 0 Loop time of 12.0671 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.687645244 -19.688744058 -19.688744058 Force two-norm initial, final = 0.182112 8.78316e-07 Force max component initial, final = 0.178824 4.00723e-07 Final line search alpha, max atom move = 0.5 2.00361e-07 Iterations, force evaluations = 781 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.693 | 11.693 | 11.693 | 0.0 | 96.90 Neigh | 0.1267 | 0.1267 | 0.1267 | 0.0 | 1.05 Comm | 0.071839 | 0.071839 | 0.071839 | 0.0 | 0.60 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.01 Other | | 0.1745 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134735 ave 134735 max 134735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134735 Ave neighs/atom = 1161.51 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 : 1707988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707988 -19.67483 -19.67483 16.556576 -0.64218816 1.1362287 49.175688 -19.67483 0 1708000 -19.675944 -19.675944 -12.297516 -12.116788 -12.502467 -12.273293 -19.675944 0 1708100 -19.676212 -19.676212 0.39881246 0.70050223 0.35380578 0.14212936 -19.676212 0 1708200 -19.676221 -19.676221 0.22201671 0.32517138 0.12970649 0.21117226 -19.676221 0 1708300 -19.676222 -19.676222 0.03183352 0.2089313 -0.021210612 -0.092220127 -19.676222 0 1708400 -19.676224 -19.676224 -0.0079615304 -0.016433383 0.0038820931 -0.011333302 -19.676224 0 1708500 -19.676224 -19.676224 -0.00020905421 -0.0064034001 0.00023674185 0.0055394956 -19.676224 0 1708600 -19.676224 -19.676224 -0.00011820827 -0.0001255303 -0.00010139062 -0.00012770389 -19.676224 0 1708700 -19.676224 -19.676224 1.8584568e-06 0.00014751787 0.00015381947 -0.00029576197 -19.676224 0 1708709 -19.676224 -19.676224 2.1437633e-05 4.6280312e-05 2.0122081e-05 -2.0894941e-06 -19.676224 0 Loop time of 11.1973 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6748302259 -19.6762243992 -19.6762243992 Force two-norm initial, final = 0.210117 2.73989e-07 Force max component initial, final = 0.206435 1.94397e-07 Final line search alpha, max atom move = 0.5 9.71987e-08 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.814 | 10.814 | 10.814 | 0.0 | 96.58 Neigh | 0.1518 | 0.1518 | 0.1518 | 0.0 | 1.36 Comm | 0.068393 | 0.068393 | 0.068393 | 0.0 | 0.61 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.01 Other | | 0.162 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134668 ave 134668 max 134668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134668 Ave neighs/atom = 1160.93 Neighbor list builds = 77 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708709 -19.662289 -19.662289 16.750305 -1.8167087 1.6234542 50.444168 -19.662289 0 1708800 -19.663699 -19.663699 0.10083104 0.062275708 -0.93296408 1.1731815 -19.663699 0 1708900 -19.663722 -19.663722 0.14946374 0.21078016 0.062794305 0.17481674 -19.663722 0 1709000 -19.663723 -19.663723 0.015743203 0.00044639024 0.018828982 0.027954237 -19.663723 0 1709100 -19.663723 -19.663723 0.027957409 0.021802672 0.043692206 0.018377349 -19.663723 0 1709200 -19.663723 -19.663723 -0.0028470369 0.0017964593 -0.020796541 0.010458971 -19.663723 0 1709300 -19.663723 -19.663723 -0.0285832 -0.025579547 -0.022186327 -0.037983725 -19.663723 0 1709400 -19.663723 -19.663723 -0.00021216127 -0.010059639 -0.0060311597 0.015454315 -19.663723 0 1709500 -19.663723 -19.663723 0.0088073321 0.0020027273 0.0041759183 0.02024335 -19.663723 0 1709600 -19.663723 -19.663723 0.00037287023 0.0019811434 0.001775484 -0.0026380167 -19.663723 0 1709700 -19.663723 -19.663723 -0.0013696631 -0.001795365 -0.0018877992 -0.00042582511 -19.663723 0 1709773 -19.663723 -19.663723 -6.814853e-07 -6.916221e-06 4.2353464e-06 6.3641872e-07 -19.663723 0 Loop time of 16.3532 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.662289272 -19.6637225901 -19.6637225901 Force two-norm initial, final = 0.215711 3.66073e-07 Force max component initial, final = 0.211861 7.42923e-08 Final line search alpha, max atom move = 0.5 3.71462e-08 Iterations, force evaluations = 1064 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.904 | 15.904 | 15.904 | 0.0 | 97.26 Neigh | 0.11512 | 0.11512 | 0.11512 | 0.0 | 0.70 Comm | 0.094695 | 0.094695 | 0.094695 | 0.0 | 0.58 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.01 Other | | 0.2376 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134580 ave 134580 max 134580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134580 Ave neighs/atom = 1160.17 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 : 1709773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709773 -19.650787 -19.650787 15.737221 -2.5741328 1.7556583 48.030138 -19.650787 0 1709800 -19.651926 -19.651926 -5.9292868 -1.1465661 -14.555071 -2.0862229 -19.651926 0 1709900 -19.652069 -19.652069 0.041179682 -0.062791061 0.04064113 0.14568898 -19.652069 0 1710000 -19.652072 -19.652072 0.10882353 0.099391751 0.094645171 0.13243366 -19.652072 0 1710100 -19.652072 -19.652072 0.021261493 0.033223863 0.010170259 0.020390358 -19.652072 0 1710200 -19.652072 -19.652072 -0.010341846 0.0063176498 -0.012489647 -0.02485354 -19.652072 0 1710300 -19.652072 -19.652072 -0.0095002625 -0.010896862 -0.0017459569 -0.015857968 -19.652072 0 1710400 -19.652072 -19.652072 -0.0034263131 -0.0028834852 -0.006933542 -0.00046191199 -19.652072 0 1710500 -19.652072 -19.652072 0.0028997856 0.0053403166 -0.00049517271 0.003854213 -19.652072 0 1710600 -19.652072 -19.652072 0.00030442142 0.00012086484 0.00044896792 0.00034343149 -19.652072 0 1710700 -19.652072 -19.652072 3.9985122e-05 1.9592234e-05 7.1519701e-05 2.8843431e-05 -19.652072 0 1710800 -19.652072 -19.652072 7.3858733e-07 2.5031309e-07 1.7690838e-06 1.9636508e-07 -19.652072 0 1710830 -19.652072 -19.652072 4.8781774e-10 -3.2381117e-10 6.6607134e-10 1.1211931e-09 -19.652072 0 Loop time of 16.3076 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6507867502 -19.6520718084 -19.6520718084 Force two-norm initial, final = 0.205588 1.82216e-10 Force max component initial, final = 0.201824 4.08465e-11 Final line search alpha, max atom move = 0.5 2.04233e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.877 | 15.877 | 15.877 | 0.0 | 97.36 Neigh | 0.096935 | 0.096935 | 0.096935 | 0.0 | 0.59 Comm | 0.094138 | 0.094138 | 0.094138 | 0.0 | 0.58 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.01 Other | | 0.2379 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134485 ave 134485 max 134485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134485 Ave neighs/atom = 1159.35 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 : 1710830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710830 -19.640678 -19.640678 14.015731 -2.9236672 1.6770071 43.293853 -19.640678 0 1710900 -19.641694 -19.641694 0.01110533 0.034350733 -0.027681718 0.026646975 -19.641694 0 1711000 -19.641723 -19.641723 0.017537661 0.071268646 -0.033199704 0.01454404 -19.641723 0 1711100 -19.641723 -19.641723 0.00091688675 0.00023318205 0.00097745955 0.0015400187 -19.641723 0 1711200 -19.641723 -19.641723 0.00079100055 0.00030558234 0.0012743881 0.00079303126 -19.641723 0 1711300 -19.641723 -19.641723 -0.00011094002 -0.00045437869 -0.00014750399 0.00026906261 -19.641723 0 1711400 -19.641723 -19.641723 -0.00030858791 3.9140236e-05 -0.00059293353 -0.00037197042 -19.641723 0 1711500 -19.641723 -19.641723 4.9899111e-05 0.00012632528 9.7362736e-06 1.3635776e-05 -19.641723 0 1711551 -19.641723 -19.641723 -4.7132418e-08 -3.2941661e-06 3.0179302e-06 1.3483867e-07 -19.641723 0 Loop time of 11.0406 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6406780603 -19.6417231161 -19.6417231161 Force two-norm initial, final = 0.185507 2.97592e-08 Force max component initial, final = 0.18201 1.38562e-08 Final line search alpha, max atom move = 0.5 6.92809e-09 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.737 | 10.737 | 10.737 | 0.0 | 97.25 Neigh | 0.078398 | 0.078398 | 0.078398 | 0.0 | 0.71 Comm | 0.064334 | 0.064334 | 0.064334 | 0.0 | 0.58 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.01 Other | | 0.1604 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134379 ave 134379 max 134379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134379 Ave neighs/atom = 1158.44 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711551 -19.632093 -19.632093 11.979789 -2.917389 1.489128 37.367629 -19.632093 0 1711600 -19.632839 -19.632839 -0.25402869 -0.23918245 -0.073917018 -0.4489866 -19.632839 0 1711700 -19.632877 -19.632877 -0.094528778 -0.11027501 -0.10640441 -0.066906916 -19.632877 0 1711800 -19.632877 -19.632877 -0.025706659 -0.023796129 -0.013386477 -0.039937372 -19.632877 0 1711900 -19.632877 -19.632877 0.027006425 0.016022894 0.0160782 0.04891818 -19.632877 0 1712000 -19.632877 -19.632877 0.00028560606 6.1982186e-05 0.0004414729 0.0003533631 -19.632877 0 1712100 -19.632877 -19.632877 2.8601925e-05 2.7138888e-05 -3.3664368e-05 9.2331254e-05 -19.632877 0 1712200 -19.632877 -19.632877 1.1275353e-05 2.4249134e-05 7.7031847e-06 1.8737414e-06 -19.632877 0 1712280 -19.632877 -19.632877 1.8817273e-06 2.8416281e-06 2.8681689e-06 -6.4615031e-08 -19.632877 0 Loop time of 11.1574 on 1 procs for 729 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 = -19.632092749 -19.6328774959 -19.6328774959 Force two-norm initial, final = 0.160267 2.23799e-08 Force max component initial, final = 0.157167 1.20677e-08 Final line search alpha, max atom move = 0.5 6.03384e-09 Iterations, force evaluations = 729 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.853 | 10.853 | 10.853 | 0.0 | 97.27 Neigh | 0.076686 | 0.076686 | 0.076686 | 0.0 | 0.69 Comm | 0.065003 | 0.065003 | 0.065003 | 0.0 | 0.58 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.01 Other | | 0.1621 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134386 ave 134386 max 134386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134386 Ave neighs/atom = 1158.5 Neighbor list builds = 39 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 : 1712280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712280 -19.625051 -19.625051 9.8604155 -2.6827139 1.2884673 30.975493 -19.625051 0 1712300 -19.625518 -19.625518 -2.948156 -7.1405211 5.8078 -7.5117469 -19.625518 0 1712400 -19.625593 -19.625593 0.075781783 -0.16403235 0.6070901 -0.2157124 -19.625593 0 1712500 -19.625596 -19.625596 -0.090388767 0.11204232 -0.16444921 -0.21875941 -19.625596 0 1712600 -19.625596 -19.625596 -0.078873491 -0.23698571 -0.13458762 0.13495285 -19.625596 0 1712700 -19.625596 -19.625596 -0.015100703 0.023011484 -0.043557189 -0.024756405 -19.625596 0 1712800 -19.625596 -19.625596 -0.031324941 -0.011069666 -0.064482362 -0.018422794 -19.625596 0 1712900 -19.625596 -19.625596 -0.0091619758 -0.015580406 -0.0095976998 -0.0023078218 -19.625596 0 1713000 -19.625596 -19.625596 -0.0048289654 0.018143274 -0.01373719 -0.01889298 -19.625596 0 1713100 -19.625596 -19.625596 0.0037419445 0.0056831353 0.0016273077 0.0039153905 -19.625596 0 1713200 -19.625596 -19.625596 -0.00283171 -0.0010078396 -0.0047302183 -0.0027570722 -19.625596 0 1713300 -19.625596 -19.625596 0.00058614735 0.00091908086 0.00039381914 0.00044554205 -19.625596 0 1713337 -19.625596 -19.625596 -5.8490792e-07 2.6277615e-07 -2.3080782e-07 -1.7866921e-06 -19.625596 0 Loop time of 16.2159 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6250506969 -19.6255963612 -19.6255963612 Force two-norm initial, final = 0.132971 5.24258e-07 Force max component initial, final = 0.130334 1.19226e-07 Final line search alpha, max atom move = 0.5 5.96132e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.794 | 15.794 | 15.794 | 0.0 | 97.40 Neigh | 0.090032 | 0.090032 | 0.090032 | 0.0 | 0.56 Comm | 0.093056 | 0.093056 | 0.093056 | 0.0 | 0.57 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.01 Other | | 0.237 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134432 ave 134432 max 134432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134432 Ave neighs/atom = 1158.9 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1713337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713337 -19.619525 -19.619525 7.7195235 -2.2647459 0.99322706 24.430089 -19.619525 0 1713400 -19.619864 -19.619864 0.28614792 0.43729205 0.18951787 0.23163386 -19.619864 0 1713500 -19.619871 -19.619871 0.072941825 -0.1117588 -0.048885337 0.37946961 -19.619871 0 1713600 -19.619871 -19.619871 0.0061720363 0.017240113 0.013708616 -0.01243262 -19.619871 0 1713700 -19.619871 -19.619871 0.011069092 0.011075646 0.028790311 -0.0066586817 -19.619871 0 1713800 -19.619871 -19.619871 -0.0047775825 -0.0019031703 -0.0078540923 -0.0045754849 -19.619871 0 1713900 -19.619871 -19.619871 0.00275156 0.0005097174 0.0035847225 0.0041602402 -19.619871 0 1714000 -19.619871 -19.619871 0.00063933258 -0.0048136058 0.0079480641 -0.0012164606 -19.619871 0 1714009 -19.619871 -19.619871 0.00067909787 -0.0025879665 0.0012015612 0.003423699 -19.619871 0 Loop time of 10.2961 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.619525188 -19.6198710101 -19.6198710101 Force two-norm initial, final = 0.104946 1.90754e-05 Force max component initial, final = 0.102828 1.44106e-05 Final line search alpha, max atom move = 1 1.44106e-05 Iterations, force evaluations = 672 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.039 | 10.039 | 10.039 | 0.0 | 97.51 Neigh | 0.046913 | 0.046913 | 0.046913 | 0.0 | 0.46 Comm | 0.058583 | 0.058583 | 0.058583 | 0.0 | 0.57 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.01 Other | | 0.1503 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134369 ave 134369 max 134369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134369 Ave neighs/atom = 1158.35 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 : 1714009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714009 -19.615472 -19.615472 5.6358076 -1.7505595 0.7262267 17.931756 -19.615472 0 1714100 -19.615652 -19.615652 -0.31234927 -0.29104624 0.10860049 -0.75460205 -19.615652 0 1714200 -19.615658 -19.615658 -0.15152272 -0.11184489 0.33725599 -0.67997925 -19.615658 0 1714300 -19.615661 -19.615661 0.19882923 0.15147726 0.40845423 0.03655619 -19.615661 0 1714400 -19.615664 -19.615664 -0.011155017 -0.018305295 -0.044201371 0.029041616 -19.615664 0 1714500 -19.615664 -19.615664 0.0002482891 -0.074332037 -0.019053601 0.094130505 -19.615664 0 1714600 -19.615664 -19.615664 -0.00047883198 -0.0015172698 0.0033582368 -0.0032774629 -19.615664 0 1714700 -19.615664 -19.615664 -5.8969699e-06 0.00031962545 -0.00050713023 0.00016981386 -19.615664 0 1714800 -19.615664 -19.615664 0.00013843469 0.00024926088 0.00023387401 -6.7830833e-05 -19.615664 0 1714819 -19.615664 -19.615664 9.040546e-05 9.5845849e-05 9.1557537e-05 8.3812994e-05 -19.615664 0 Loop time of 12.3419 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6154724417 -19.6156643945 -19.6156643945 Force two-norm initial, final = 0.0770908 6.81616e-07 Force max component initial, final = 0.0754964 4.03621e-07 Final line search alpha, max atom move = 1 4.03621e-07 Iterations, force evaluations = 810 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.06 | 12.06 | 12.06 | 0.0 | 97.71 Neigh | 0.031395 | 0.031395 | 0.031395 | 0.0 | 0.25 Comm | 0.069075 | 0.069075 | 0.069075 | 0.0 | 0.56 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.01 Other | | 0.1806 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134366 ave 134366 max 134366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134366 Ave neighs/atom = 1158.33 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 : 1714819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714819 -19.612851 -19.612851 3.6523354 -1.147218 0.4928605 11.611364 -19.612851 0 1714900 -19.612931 -19.612931 1.0184451 0.22770674 1.6557077 1.1719207 -19.612931 0 1715000 -19.612936 -19.612936 -0.034911067 -0.017155582 -0.012592531 -0.074985089 -19.612936 0 1715100 -19.612936 -19.612936 -0.01653722 -0.028614137 -0.0025821336 -0.018415389 -19.612936 0 1715200 -19.612936 -19.612936 -0.0040820806 -0.0077686137 -0.00095089902 -0.0035267291 -19.612936 0 1715300 -19.612936 -19.612936 0.0032591463 0.0011165022 0.0070957252 0.0015652116 -19.612936 0 1715400 -19.612936 -19.612936 -0.0009116276 -0.0026329378 -0.0016020485 0.0015001035 -19.612936 0 1715500 -19.612936 -19.612936 -0.00018643223 0.0015461008 -0.00083996669 -0.0012654308 -19.612936 0 1715600 -19.612936 -19.612936 -0.0013631267 -0.0019462361 -0.0024030394 0.00025989533 -19.612936 0 1715700 -19.612936 -19.612936 9.6101803e-07 -2.1709422e-06 2.0509398e-07 4.8489023e-06 -19.612936 0 1715800 -19.612936 -19.612936 7.0729385e-06 8.8818469e-06 6.4534451e-06 5.8835234e-06 -19.612936 0 1715880 -19.612936 -19.612936 1.9249925e-10 1.839781e-08 -3.7390118e-08 1.9569805e-08 -19.612936 0 Loop time of 16.1786 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6128509013 -19.6129362304 -19.6129362304 Force two-norm initial, final = 0.0499644 2.85962e-10 Force max component initial, final = 0.0488962 1.57471e-10 Final line search alpha, max atom move = 0.5 7.87357e-11 Iterations, force evaluations = 1061 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.823 | 15.823 | 15.823 | 0.0 | 97.80 Neigh | 0.027229 | 0.027229 | 0.027229 | 0.0 | 0.17 Comm | 0.089787 | 0.089787 | 0.089787 | 0.0 | 0.55 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0011871 | 0.0011871 | 0.0011871 | 0.0 | 0.01 Other | | 0.2368 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134289 ave 134289 max 134289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134289 Ave neighs/atom = 1157.66 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 : 1715880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715880 -19.611632 -19.611632 1.7161067 -0.51379867 0.22098243 5.4411363 -19.611632 0 1715900 -19.611653 -19.611653 0.076411928 0.050175328 0.23108312 -0.052022667 -19.611653 0 1716000 -19.611656 -19.611656 -0.091308921 -0.10096531 -0.015721024 -0.15724043 -19.611656 0 1716100 -19.611656 -19.611656 -0.086504749 -0.070606891 -0.11584638 -0.073060973 -19.611656 0 1716200 -19.611656 -19.611656 -0.031683003 -0.033084369 -0.026751941 -0.035212699 -19.611656 0 1716300 -19.611656 -19.611656 0.0096986078 0.0099172494 0.0073921269 0.011786447 -19.611656 0 1716400 -19.611656 -19.611656 8.0335792e-05 -0.0042348624 0.0041235751 0.00035229477 -19.611656 0 1716500 -19.611656 -19.611656 -1.8989229e-05 -0.00044563969 -0.00026035608 0.00064902808 -19.611656 0 1716591 -19.611656 -19.611656 1.0470415e-08 1.020466e-05 -6.8135515e-07 -9.4918939e-06 -19.611656 0 Loop time of 10.8259 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6116318709 -19.6116560942 -19.6116560942 Force two-norm initial, final = 0.0235025 1.88246e-07 Force max component initial, final = 0.0229161 4.29812e-08 Final line search alpha, max atom move = 0.5 2.14906e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.587 | 10.587 | 10.587 | 0.0 | 97.79 Neigh | 0.019481 | 0.019481 | 0.019481 | 0.0 | 0.18 Comm | 0.060042 | 0.060042 | 0.060042 | 0.0 | 0.55 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.01 Other | | 0.1589 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134325 ave 134325 max 134325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134325 Ave neighs/atom = 1157.97 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 : 1716591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716591 -19.611801 -19.611801 -0.22203309 0.054374089 -0.056759666 -0.66371369 -19.611801 0 1716600 -19.611806 -19.611806 -0.7591026 -1.3688075 -1.0376204 0.12912003 -19.611806 0 1716700 -19.611808 -19.611808 0.066098412 0.10815936 0.14426934 -0.054133468 -19.611808 0 1716800 -19.611808 -19.611808 0.013569165 0.0087604162 0.031887508 5.9571504e-05 -19.611808 0 1716900 -19.611808 -19.611808 0.018469896 -0.002052495 0.015771706 0.041690478 -19.611808 0 1717000 -19.611808 -19.611808 -0.034618221 -0.051189945 -0.035362186 -0.017302533 -19.611808 0 1717100 -19.611808 -19.611808 0.0014676089 0.0014208217 0.0027933287 0.00018867642 -19.611808 0 1717200 -19.611808 -19.611808 -0.000171212 -0.00042512688 -0.00014136399 5.2854882e-05 -19.611808 0 1717300 -19.611808 -19.611808 4.2789677e-06 -7.4982255e-06 -6.8965595e-05 8.9300723e-05 -19.611808 0 1717307 -19.611808 -19.611808 -2.9764602e-07 -1.9637378e-06 6.3232036e-07 4.3847939e-07 -19.611808 0 Loop time of 10.8934 on 1 procs for 716 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 = -19.6118010542 -19.6118081014 -19.6118081014 Force two-norm initial, final = 0.00374082 6.31316e-08 Force max component initial, final = 0.0027955 1.36288e-08 Final line search alpha, max atom move = 0.5 6.81438e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.672 | 10.672 | 10.672 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059726 | 0.059726 | 0.059726 | 0.0 | 0.55 Output | 0.00026178 | 0.00026178 | 0.00026178 | 0.0 | 0.00 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.01 Other | | 0.1605 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134289 ave 134289 max 134289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134289 Ave neighs/atom = 1157.66 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 : 1717307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717307 -19.613361 -19.613361 -2.0107093 0.69120145 -0.2738335 -6.4494958 -19.613361 0 1717400 -19.613393 -19.613393 0.21481292 0.082475327 0.10689756 0.45506587 -19.613393 0 1717500 -19.613394 -19.613394 0.0031826182 0.020965455 0.13522419 -0.14664179 -19.613394 0 1717600 -19.613394 -19.613394 -0.016108626 -0.020118368 0.0092016926 -0.037409202 -19.613394 0 1717700 -19.613394 -19.613394 0.014300274 0.037668074 -0.014583617 0.019816365 -19.613394 0 1717800 -19.613394 -19.613394 0.012273195 0.027453493 -0.0044649695 0.013831061 -19.613394 0 1717900 -19.613394 -19.613394 -0.010177982 -0.010391304 -0.016294495 -0.0038481471 -19.613394 0 1718000 -19.613394 -19.613394 -0.0056091432 -0.0050409707 -0.011317918 -0.00046854072 -19.613394 0 1718100 -19.613394 -19.613394 -0.0087201528 -0.0066448271 -0.010020752 -0.0094948793 -19.613394 0 1718200 -19.613394 -19.613394 -0.0051487179 -0.0067479441 -0.0022145799 -0.0064836297 -19.613394 0 1718300 -19.613394 -19.613394 -0.00077757191 -0.00090774006 -0.00046012948 -0.00096484618 -19.613394 0 1718364 -19.613394 -19.613394 -4.642357e-07 6.2097963e-07 -2.2879797e-06 2.74293e-07 -19.613394 0 Loop time of 16.0954 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6133614875 -19.6133938736 -19.6133938736 Force two-norm initial, final = 0.0278415 2.90831e-07 Force max component initial, final = 0.0271644 6.35329e-08 Final line search alpha, max atom move = 0.5 3.17664e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.745 | 15.745 | 15.745 | 0.0 | 97.83 Neigh | 0.023315 | 0.023315 | 0.023315 | 0.0 | 0.14 Comm | 0.089136 | 0.089136 | 0.089136 | 0.0 | 0.55 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0011587 | 0.0011587 | 0.0011587 | 0.0 | 0.01 Other | | 0.2361 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134284 ave 134284 max 134284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134284 Ave neighs/atom = 1157.62 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 : 1718364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718364 -19.616332 -19.616332 -3.8068393 1.2179305 -0.51010212 -12.128346 -19.616332 0 1718400 -19.61642 -19.61642 0.23530391 -0.062249097 -0.24732186 1.0154827 -19.61642 0 1718500 -19.616426 -19.616426 -0.42876031 -0.48994128 -0.2742749 -0.52206475 -19.616426 0 1718600 -19.616429 -19.616429 -0.33739516 -0.40312534 -0.23918516 -0.36987499 -19.616429 0 1718700 -19.61643 -19.61643 -0.10226415 -0.071043655 0.030434671 -0.26618347 -19.61643 0 1718800 -19.616432 -19.616432 -0.015572074 -0.023758544 0.016393644 -0.039351321 -19.616432 0 1718900 -19.616432 -19.616432 -0.012360927 -0.052463338 0.034768889 -0.019388332 -19.616432 0 1719000 -19.616432 -19.616432 0.0080400357 0.010443426 0.0068610107 0.0068156706 -19.616432 0 1719100 -19.616432 -19.616432 -0.0041587741 -0.022072168 -0.016705443 0.026301288 -19.616432 0 1719200 -19.616432 -19.616432 -0.00077823437 -0.00094198257 -0.00093585431 -0.00045686625 -19.616432 0 1719300 -19.616432 -19.616432 -7.8155882e-05 -5.0375256e-05 -5.3256177e-05 -0.00013083621 -19.616432 0 1719400 -19.616432 -19.616432 2.4347499e-06 4.1409236e-05 4.3651649e-05 -7.7756635e-05 -19.616432 0 1719428 -19.616432 -19.616432 2.4447118e-09 8.0842906e-07 -1.9181288e-06 1.1170339e-06 -19.616432 0 Loop time of 16.2164 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6163322769 -19.61643171 -19.61643171 Force two-norm initial, final = 0.0521846 1.8977e-08 Force max component initial, final = 0.051079 8.07718e-09 Final line search alpha, max atom move = 0.5 4.03859e-09 Iterations, force evaluations = 1064 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.864 | 15.864 | 15.864 | 0.0 | 97.83 Neigh | 0.023645 | 0.023645 | 0.023645 | 0.0 | 0.15 Comm | 0.089949 | 0.089949 | 0.089949 | 0.0 | 0.55 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.00 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.01 Other | | 0.2373 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134252 ave 134252 max 134252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134252 Ave neighs/atom = 1157.34 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 : 1719428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719428 -19.620748 -19.620748 -5.5776295 1.6871413 -0.72950195 -17.690528 -19.620748 0 1719500 -19.620954 -19.620954 -0.41678809 -1.1715111 -1.214692 1.1358389 -19.620954 0 1719600 -19.620955 -19.620955 -0.017294266 -0.0025992456 -0.045581139 -0.0037024131 -19.620955 0 1719700 -19.620955 -19.620955 -0.029122683 0.036861434 0.08877241 -0.21300189 -19.620955 0 1719800 -19.620956 -19.620956 -0.05529125 -0.028059503 -0.084491922 -0.053322327 -19.620956 0 1719900 -19.620956 -19.620956 -0.0016272023 -0.0014467074 -0.0024318993 -0.001003 -19.620956 0 1720000 -19.620956 -19.620956 -0.00033792984 0.00089374764 -0.00033403508 -0.0015735021 -19.620956 0 1720100 -19.620956 -19.620956 -0.00011563044 0.00010184157 -0.00040029199 -4.844091e-05 -19.620956 0 1720134 -19.620956 -19.620956 -1.5588765e-07 -5.6017404e-06 -3.1928701e-06 8.3269475e-06 -19.620956 0 Loop time of 10.8165 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6207481401 -19.6209556629 -19.6209556629 Force two-norm initial, final = 0.0760325 6.51179e-07 Force max component initial, final = 0.0744932 1.72927e-07 Final line search alpha, max atom move = 0.5 8.64637e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.553 | 10.553 | 10.553 | 0.0 | 97.56 Neigh | 0.042851 | 0.042851 | 0.042851 | 0.0 | 0.40 Comm | 0.061486 | 0.061486 | 0.061486 | 0.0 | 0.57 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.00 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.01 Other | | 0.1582 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134341 ave 134341 max 134341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134341 Ave neighs/atom = 1158.11 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 : 1720134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720134 -19.626651 -19.626651 -7.337741 2.072281 -0.95988254 -23.125622 -19.626651 0 1720200 -19.627001 -19.627001 -0.056075593 -0.061463558 -0.21207457 0.10531135 -19.627001 0 1720300 -19.627006 -19.627006 0.0093644213 -0.0817273 0.00070470149 0.10911586 -19.627006 0 1720400 -19.627006 -19.627006 0.004064981 -0.062605254 0.003285261 0.071514936 -19.627006 0 1720500 -19.627006 -19.627006 -0.12079826 -0.13223422 -0.12836382 -0.10179675 -19.627006 0 1720600 -19.627007 -19.627007 0.0015455004 0.0010369694 -0.011662432 0.015261964 -19.627007 0 1720700 -19.627007 -19.627007 -0.0086691793 -0.0096599942 -0.012063992 -0.0042835514 -19.627007 0 1720800 -19.627007 -19.627007 -0.0018758089 -0.00067221692 0.0033183216 -0.0082735315 -19.627007 0 1720900 -19.627007 -19.627007 0.0001268253 0.00084171223 4.0949823e-05 -0.00050218615 -19.627007 0 1721000 -19.627007 -19.627007 5.0144389e-06 4.2593876e-06 5.9822313e-06 4.8016977e-06 -19.627007 0 1721020 -19.627007 -19.627007 -2.9826808e-08 1.746754e-07 -4.2987372e-07 1.657179e-07 -19.627007 0 Loop time of 13.5299 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6266506783 -19.6270065229 -19.6270065229 Force two-norm initial, final = 0.0993107 5.90826e-09 Force max component initial, final = 0.0973586 1.8093e-09 Final line search alpha, max atom move = 1 1.8093e-09 Iterations, force evaluations = 886 1769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.202 | 13.202 | 13.202 | 0.0 | 97.58 Neigh | 0.05083 | 0.05083 | 0.05083 | 0.0 | 0.38 Comm | 0.076435 | 0.076435 | 0.076435 | 0.0 | 0.56 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.01 Other | | 0.199 | | | 1.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134397 ave 134397 max 134397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134397 Ave neighs/atom = 1158.59 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 : 1721020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721020 -19.634078 -19.634078 -9.0435366 2.3199991 -1.1661327 -28.284476 -19.634078 0 1721100 -19.634606 -19.634606 0.18139445 0.19543553 0.41753498 -0.068787147 -19.634606 0 1721200 -19.634618 -19.634618 -0.35498958 -0.21502481 -0.51545793 -0.334486 -19.634618 0 1721300 -19.634618 -19.634618 -0.033004137 -0.079138889 -0.0556351 0.035761577 -19.634618 0 1721400 -19.634619 -19.634619 0.074753054 0.083470833 0.059533613 0.081254718 -19.634619 0 1721500 -19.634619 -19.634619 -0.0076863632 -0.0045152829 0.01875507 -0.037298876 -19.634619 0 1721600 -19.634619 -19.634619 0.00078125362 -0.001693419 -9.2820237e-05 0.0041300001 -19.634619 0 1721700 -19.634619 -19.634619 -0.0030874889 -0.0032016543 -0.0023224411 -0.0037383714 -19.634619 0 1721800 -19.634619 -19.634619 0.00020610195 4.0341756e-05 0.00051478309 6.3180992e-05 -19.634619 0 1721900 -19.634619 -19.634619 4.2155549e-06 6.8129173e-07 8.5057166e-06 3.4596563e-06 -19.634619 0 1721907 -19.634619 -19.634619 -2.709423e-05 -1.4643044e-05 -3.7785336e-05 -2.885431e-05 -19.634619 0 Loop time of 13.6032 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6340781117 -19.6346185792 -19.6346185792 Force two-norm initial, final = 0.121367 2.09962e-07 Force max component initial, final = 0.119043 1.5898e-07 Final line search alpha, max atom move = 1 1.5898e-07 Iterations, force evaluations = 887 1771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.242 | 13.242 | 13.242 | 0.0 | 97.35 Neigh | 0.082571 | 0.082571 | 0.082571 | 0.0 | 0.61 Comm | 0.078194 | 0.078194 | 0.078194 | 0.0 | 0.57 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.01 Other | | 0.1988 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134407 ave 134407 max 134407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134407 Ave neighs/atom = 1158.68 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 : 1721907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721907 -19.643037 -19.643037 -10.643478 2.4462572 -1.3226988 -33.053991 -19.643037 0 1722000 -19.643781 -19.643781 -0.07049001 -1.2764508 -1.7451345 2.8101152 -19.643781 0 1722100 -19.643789 -19.643789 -0.0061223405 0.02652765 -0.026436905 -0.018457766 -19.643789 0 1722200 -19.643789 -19.643789 -0.016637087 -0.007731712 -0.057466861 0.015287311 -19.643789 0 1722300 -19.643789 -19.643789 -0.0061986872 -0.0033494008 -0.010551344 -0.004695317 -19.643789 0 1722400 -19.64379 -19.64379 -0.0010237725 -0.0015833719 -0.0030016341 0.0015136885 -19.64379 0 1722489 -19.64379 -19.64379 -0.0022835938 -0.0033898021 -0.0023084311 -0.0011525483 -19.64379 0 Loop time of 8.96839 on 1 procs for 582 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6430372994 -19.643789501 -19.643789501 Force two-norm initial, final = 0.141723 1.79469e-05 Force max component initial, final = 0.139068 1.42552e-05 Final line search alpha, max atom move = 1 1.42552e-05 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6949 | 8.6949 | 8.6949 | 0.0 | 96.95 Neigh | 0.089478 | 0.089478 | 0.089478 | 0.0 | 1.00 Comm | 0.053123 | 0.053123 | 0.053123 | 0.0 | 0.59 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.00 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.01 Other | | 0.1301 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134436 ave 134436 max 134436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134436 Ave neighs/atom = 1158.93 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 : 1722489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722489 -19.653463 -19.653463 -12.100509 2.3039002 -1.4221751 -37.183253 -19.653463 0 1722500 -19.654233 -19.654233 -14.354822 -13.690815 -16.811923 -12.561726 -19.654233 0 1722600 -19.654424 -19.654424 0.50976748 0.77978647 -0.70220788 1.4517239 -19.654424 0 1722700 -19.65443 -19.65443 -0.096279257 -0.30047746 0.023126232 -0.011486542 -19.65443 0 1722800 -19.654433 -19.654433 0.12667487 0.75990278 0.07757457 -0.45745274 -19.654433 0 1722900 -19.654435 -19.654435 0.013948858 0.04026494 0.0069664433 -0.0053848095 -19.654435 0 1723000 -19.654435 -19.654435 0.0021836379 0.0023437553 0.0075808913 -0.0033737328 -19.654435 0 1723100 -19.654435 -19.654435 0.00059327332 0.00048429045 0.00095544422 0.00034008529 -19.654435 0 1723200 -19.654435 -19.654435 -0.00013225851 -4.8106647e-05 -0.00022581469 -0.00012285419 -19.654435 0 1723300 -19.654435 -19.654435 1.0559355e-05 1.345165e-05 1.3872227e-05 4.3541887e-06 -19.654435 0 1723400 -19.654435 -19.654435 3.1065336e-07 8.9444126e-07 8.3411377e-07 -7.9659494e-07 -19.654435 0 1723500 -19.654435 -19.654435 7.1425773e-08 5.9225577e-07 5.157028e-07 -8.9368126e-07 -19.654435 0 1723600 -19.654435 -19.654435 7.4469175e-08 4.3547914e-08 1.6767182e-07 1.2187789e-08 -19.654435 0 1723700 -19.654435 -19.654435 8.5929947e-09 -5.0050238e-09 6.0359667e-09 2.4748041e-08 -19.654435 0 1723800 -19.654435 -19.654435 -4.1752664e-09 -1.9745159e-08 -9.3921101e-10 8.1585708e-09 -19.654435 0 1723835 -19.654435 -19.654435 1.6682321e-09 7.2254863e-09 6.1114569e-11 -2.2819045e-09 -19.654435 0 Loop time of 20.6114 on 1 procs for 1346 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6534634049 -19.6544353224 -19.6544353224 Force two-norm initial, final = 0.159273 3.19626e-11 Force max component initial, final = 0.156377 3.0371e-11 Final line search alpha, max atom move = 1 3.0371e-11 Iterations, force evaluations = 1346 2688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.094 | 20.094 | 20.094 | 0.0 | 97.49 Neigh | 0.096798 | 0.096798 | 0.096798 | 0.0 | 0.47 Comm | 0.11772 | 0.11772 | 0.11772 | 0.0 | 0.57 Output | 0.00040936 | 0.00040936 | 0.00040936 | 0.0 | 0.00 Modify | 0.0015259 | 0.0015259 | 0.0015259 | 0.0 | 0.01 Other | | 0.3007 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134503 ave 134503 max 134503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134503 Ave neighs/atom = 1159.51 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 : 1723835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723835 -19.665151 -19.665151 -13.259874 1.925016 -1.4275266 -40.277111 -19.665151 0 1723900 -19.666285 -19.666285 -0.29182723 -0.2882 -0.10294702 -0.48433467 -19.666285 0 1724000 -19.666312 -19.666312 -0.039668321 -0.064697266 -0.062897118 0.0085894207 -19.666312 0 1724100 -19.666313 -19.666313 0.078540362 0.045686258 0.13972821 0.050206614 -19.666313 0 1724200 -19.666313 -19.666313 0.00023186256 -0.00461723 0.0071118697 -0.001799052 -19.666313 0 1724300 -19.666313 -19.666313 0.0052557337 0.0033113455 0.012650949 -0.00019509355 -19.666313 0 1724400 -19.666313 -19.666313 2.3772782e-05 2.3842139e-05 -1.7034721e-05 6.4510928e-05 -19.666313 0 1724432 -19.666313 -19.666313 9.9742683e-06 -3.3422026e-05 1.7650614e-05 4.5694218e-05 -19.666313 0 Loop time of 9.22056 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6651512933 -19.6663130875 -19.6663130875 Force two-norm initial, final = 0.172356 2.50177e-07 Force max component initial, final = 0.169311 1.9209e-07 Final line search alpha, max atom move = 1 1.9209e-07 Iterations, force evaluations = 597 1191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9107 | 8.9107 | 8.9107 | 0.0 | 96.64 Neigh | 0.11964 | 0.11964 | 0.11964 | 0.0 | 1.30 Comm | 0.056123 | 0.056123 | 0.056123 | 0.0 | 0.61 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.01 Other | | 0.1333 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134630 ave 134630 max 134630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134630 Ave neighs/atom = 1160.6 Neighbor list builds = 61 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 : 1724432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724432 -19.677641 -19.677641 -13.845234 1.2914672 -1.2463935 -41.580777 -19.677641 0 1724500 -19.678866 -19.678866 -0.36489181 -0.33277068 0.9354784 -1.6973832 -19.678866 0 1724600 -19.678899 -19.678899 0.11064043 0.36479901 0.13702915 -0.16990687 -19.678899 0 1724700 -19.678899 -19.678899 0.11821576 -0.034669313 0.12169115 0.26762543 -19.678899 0 1724800 -19.6789 -19.6789 -0.025309522 -0.038575738 -0.0087054775 -0.02864735 -19.6789 0 1724900 -19.6789 -19.6789 -0.004382057 0.018703821 -0.012534364 -0.019315628 -19.6789 0 1725000 -19.6789 -19.6789 -0.00056882202 0.00057294871 0.00054885441 -0.0028282692 -19.6789 0 1725100 -19.6789 -19.6789 -3.768478e-05 -0.00052238513 0.00029037086 0.00011895994 -19.6789 0 1725200 -19.6789 -19.6789 6.1666243e-05 3.7441855e-05 9.4077508e-06 0.00013814912 -19.6789 0 1725300 -19.6789 -19.6789 0.00011973555 7.382719e-05 4.3098378e-05 0.00024228109 -19.6789 0 1725400 -19.6789 -19.6789 3.3561484e-05 2.1065632e-05 1.0225667e-05 6.9393152e-05 -19.6789 0 1725407 -19.6789 -19.6789 6.0224749e-06 -6.8719049e-06 5.4183631e-06 1.9520967e-05 -19.6789 0 Loop time of 15.0118 on 1 procs for 975 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6776410339 -19.6789001337 -19.6789001337 Force two-norm initial, final = 0.17777 9.10741e-08 Force max component initial, final = 0.174705 8.20235e-08 Final line search alpha, max atom move = 1 8.20235e-08 Iterations, force evaluations = 975 1949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.584 | 14.584 | 14.584 | 0.0 | 97.15 Neigh | 0.12079 | 0.12079 | 0.12079 | 0.0 | 0.80 Comm | 0.087727 | 0.087727 | 0.087727 | 0.0 | 0.58 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.01 Other | | 0.2177 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134660 ave 134660 max 134660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134660 Ave neighs/atom = 1160.86 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 : 1725407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725407 -19.690081 -19.690081 -13.510324 0.27527346 -0.78827369 -40.017971 -19.690081 0 1725500 -19.691247 -19.691247 -0.39025701 -0.26475234 -1.1582993 0.25228064 -19.691247 0 1725600 -19.691266 -19.691266 0.11250914 -0.23695424 0.36417787 0.21030381 -19.691266 0 1725700 -19.691266 -19.691266 -0.013036435 -0.0025197085 -0.025041661 -0.011547936 -19.691266 0 1725800 -19.691266 -19.691266 0.0025393023 0.0037906687 -0.0029874861 0.0068147242 -19.691266 0 1725900 -19.691266 -19.691266 -0.0011392073 0.00092583941 -0.00077071782 -0.0035727436 -19.691266 0 1726000 -19.691266 -19.691266 0.00048365067 0.0036408147 0.00025109058 -0.0024409533 -19.691266 0 1726100 -19.691266 -19.691266 -6.0613686e-05 -3.5281198e-05 -7.4951879e-05 -7.1607982e-05 -19.691266 0 1726200 -19.691266 -19.691266 -0.0001190927 -0.00021919433 2.9563526e-05 -0.0001676473 -19.691266 0 1726256 -19.691266 -19.691266 -2.9101345e-06 3.3121525e-05 4.9134906e-08 -4.1901063e-05 -19.691266 0 Loop time of 13.0964 on 1 procs for 849 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6900805439 -19.6912660625 -19.6912660625 Force two-norm initial, final = 0.17097 2.28136e-07 Force max component initial, final = 0.168055 1.75975e-07 Final line search alpha, max atom move = 1 1.75975e-07 Iterations, force evaluations = 849 1697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.712 | 12.712 | 12.712 | 0.0 | 97.07 Neigh | 0.11649 | 0.11649 | 0.11649 | 0.0 | 0.89 Comm | 0.076871 | 0.076871 | 0.076871 | 0.0 | 0.59 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.01 Other | | 0.1898 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134695 ave 134695 max 134695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134695 Ave neighs/atom = 1161.16 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 : 1726256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726256 -19.701126 -19.701126 -11.823478 -1.0730693 0.077390902 -34.474756 -19.701126 0 1726300 -19.701958 -19.701958 -0.14604889 -0.47066972 0.20562949 -0.17310643 -19.701958 0 1726400 -19.702009 -19.702009 -0.010304077 0.40691531 0.14626234 -0.58408988 -19.702009 0 1726500 -19.702011 -19.702011 -0.10194708 -0.28766398 0.054233004 -0.072410272 -19.702011 0 1726600 -19.702014 -19.702014 0.039161983 0.021114887 0.13249657 -0.036125507 -19.702014 0 1726700 -19.702021 -19.702021 -0.043850765 0.076959407 -0.27884773 0.070336033 -19.702021 0 1726800 -19.702021 -19.702021 -0.14352259 -0.23841252 -0.10477601 -0.087379257 -19.702021 0 1726900 -19.702021 -19.702021 -0.0041954693 0.0050158848 -0.014849785 -0.0027525078 -19.702021 0 1727000 -19.702021 -19.702021 -0.019046476 0.0057495248 -0.018476516 -0.044412436 -19.702021 0 1727100 -19.702021 -19.702021 -0.0003532104 0.0078331852 -0.0054863314 -0.003406485 -19.702021 0 1727200 -19.702021 -19.702021 0.0015829359 0.0074850431 -0.003373058 0.00063682243 -19.702021 0 1727300 -19.702021 -19.702021 0.0012844917 0.0031588984 -0.00019263291 0.00088720965 -19.702021 0 1727400 -19.702021 -19.702021 -7.5658404e-05 0.00048685399 -0.00025807318 -0.00045575602 -19.702021 0 1727469 -19.702021 -19.702021 0.0001875278 0.00024906296 0.00017840688 0.00013511357 -19.702021 0 Loop time of 18.6192 on 1 procs for 1213 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7011258752 -19.7020213375 -19.7020213375 Force two-norm initial, final = 0.147354 1.52133e-06 Force max component initial, final = 0.144708 1.04493e-06 Final line search alpha, max atom move = 1 1.04493e-06 Iterations, force evaluations = 1213 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.167 | 18.167 | 18.167 | 0.0 | 97.57 Neigh | 0.074214 | 0.074214 | 0.074214 | 0.0 | 0.40 Comm | 0.10476 | 0.10476 | 0.10476 | 0.0 | 0.56 Output | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.00 Modify | 0.0013366 | 0.0013366 | 0.0013366 | 0.0 | 0.01 Other | | 0.2715 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 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 : 1727469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727469 -19.709058 -19.709058 -8.3989133 -2.519648 1.4044369 -24.081529 -19.709058 0 1727500 -19.709473 -19.709473 0.22258891 1.6152173 0.065834674 -1.0132853 -19.709473 0 1727600 -19.709522 -19.709522 0.035917643 0.17006159 0.046099693 -0.10840835 -19.709522 0 1727700 -19.709523 -19.709523 0.015046197 0.1162567 -0.014204117 -0.056913994 -19.709523 0 1727800 -19.709523 -19.709523 -0.013858083 0.012429129 -0.024915495 -0.029087884 -19.709523 0 1727900 -19.709523 -19.709523 0.01935997 0.032858281 -0.0078558494 0.033077478 -19.709523 0 1728000 -19.709523 -19.709523 0.017812475 0.034033093 0.041790942 -0.02238661 -19.709523 0 1728100 -19.709523 -19.709523 -0.013472245 -0.0077636323 -0.0039154499 -0.028737652 -19.709523 0 1728200 -19.709523 -19.709523 -0.00048453941 -0.00065757431 -0.0028781912 0.0020821473 -19.709523 0 1728273 -19.709523 -19.709523 -0.00048149083 -0.0010623329 -0.0018278907 0.001445751 -19.709523 0 Loop time of 12.3738 on 1 procs for 804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7090578398 -19.7095232582 -19.7095232582 Force two-norm initial, final = 0.103723 1.18727e-05 Force max component initial, final = 0.101043 7.6674e-06 Final line search alpha, max atom move = 1 7.6674e-06 Iterations, force evaluations = 804 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.027 | 12.027 | 12.027 | 0.0 | 97.20 Neigh | 0.094289 | 0.094289 | 0.094289 | 0.0 | 0.76 Comm | 0.071862 | 0.071862 | 0.071862 | 0.0 | 0.58 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.00 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.01 Other | | 0.1794 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14196 ave 14196 max 14196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134861 ave 134861 max 134861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134861 Ave neighs/atom = 1162.59 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 : 1728273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728273 -19.712342 -19.712342 -3.4175069 -3.951385 3.0977951 -9.3989309 -19.712342 0 1728300 -19.712452 -19.712452 -0.15007118 -0.13579627 -0.2889981 -0.025419163 -19.712452 0 1728400 -19.712468 -19.712468 -0.26622765 0.077292321 -0.41184109 -0.46413418 -19.712468 0 1728500 -19.712469 -19.712469 0.012205257 0.0074814721 0.038279117 -0.0091448176 -19.712469 0 1728600 -19.712469 -19.712469 -0.021620977 0.0074682943 -0.019854805 -0.052476419 -19.712469 0 1728700 -19.712469 -19.712469 -0.036869682 -0.040974686 -0.024871294 -0.044763067 -19.712469 0 1728800 -19.712469 -19.712469 0.010790924 0.011819352 0.0012421369 0.019311284 -19.712469 0 1728900 -19.712469 -19.712469 0.0028989229 0.010998696 -0.019041242 0.016739314 -19.712469 0 1729000 -19.712469 -19.712469 0.001438626 0.010028343 -0.015617358 0.0099048933 -19.712469 0 1729100 -19.712469 -19.712469 -0.0010340154 -0.00070685617 -0.001102861 -0.0012923291 -19.712469 0 1729200 -19.712469 -19.712469 0.00033173645 0.00029106824 0.00084569037 -0.00014154926 -19.712469 0 1729300 -19.712469 -19.712469 9.7396687e-06 -2.1448973e-05 1.8422626e-05 3.2245352e-05 -19.712469 0 1729340 -19.712469 -19.712469 -8.8202969e-07 -8.2906525e-07 -9.5675682e-07 -8.6026701e-07 -19.712469 0 Loop time of 16.387 on 1 procs for 1067 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 = -19.712341566 -19.7124690721 -19.7124690721 Force two-norm initial, final = 0.0459483 2.27618e-08 Force max component initial, final = 0.0394261 5.72485e-09 Final line search alpha, max atom move = 0.5 2.86243e-09 Iterations, force evaluations = 1067 2133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.011 | 16.011 | 16.011 | 0.0 | 97.70 Neigh | 0.043612 | 0.043612 | 0.043612 | 0.0 | 0.27 Comm | 0.09181 | 0.09181 | 0.09181 | 0.0 | 0.56 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.0011492 | 0.0011492 | 0.0011492 | 0.0 | 0.01 Other | | 0.2393 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134902 ave 134902 max 134902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134902 Ave neighs/atom = 1162.95 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 : 1729340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729340 -19.710474 -19.710474 2.22597 -5.0701804 4.7619638 6.9861266 -19.710474 0 1729400 -19.710562 -19.710562 0.025916247 0.0013456367 0.034983073 0.041420031 -19.710562 0 1729500 -19.710564 -19.710564 0.050582405 0.18818161 -0.019668457 -0.01676594 -19.710564 0 1729600 -19.710564 -19.710564 0.078980548 -0.11283158 0.26319861 0.08657462 -19.710564 0 1729700 -19.710565 -19.710565 -0.046413233 -0.41107279 0.15735557 0.11447752 -19.710565 0 1729800 -19.710565 -19.710565 -0.0024026806 -0.014032067 0.0001799574 0.0066440682 -19.710565 0 1729900 -19.710565 -19.710565 0.0022614574 -0.0039905306 0.0034336327 0.0073412703 -19.710565 0 1730000 -19.710565 -19.710565 7.3389484e-05 -3.2281017e-05 8.4493084e-05 0.00016795638 -19.710565 0 1730056 -19.710565 -19.710565 1.0602288e-08 4.1599706e-08 -5.1174629e-08 4.1381787e-08 -19.710565 0 Loop time of 10.9442 on 1 procs for 716 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 = -19.7104744852 -19.7105653134 -19.7105653134 Force two-norm initial, final = 0.0423979 1.36603e-08 Force max component initial, final = 0.029302 2.95413e-09 Final line search alpha, max atom move = 0.5 1.47706e-09 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.695 | 10.695 | 10.695 | 0.0 | 97.73 Neigh | 0.027333 | 0.027333 | 0.027333 | 0.0 | 0.25 Comm | 0.060593 | 0.060593 | 0.060593 | 0.0 | 0.55 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.00 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.01 Other | | 0.16 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134851 ave 134851 max 134851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134851 Ave neighs/atom = 1162.51 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 : 1730056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730056 -19.704364 -19.704364 7.1616765 -5.71979 5.9584703 21.246349 -19.704364 0 1730100 -19.704668 -19.704668 -0.39868252 -0.47182876 -0.33343182 -0.390787 -19.704668 0 1730200 -19.704683 -19.704683 0.25057333 0.20421727 0.29315345 0.25434927 -19.704683 0 1730300 -19.704684 -19.704684 0.13370036 0.15107097 0.14652553 0.10350459 -19.704684 0 1730400 -19.704685 -19.704685 0.0036379494 0.0044537803 0.0036971411 0.0027629268 -19.704685 0 1730500 -19.704685 -19.704685 -0.0014470022 -0.0011690506 -0.0045476134 0.0013756576 -19.704685 0 1730600 -19.704685 -19.704685 -2.7317078e-05 -2.3613525e-05 -9.8343818e-05 4.0006108e-05 -19.704685 0 1730700 -19.704685 -19.704685 -7.7432394e-07 -8.247676e-07 -3.4130537e-06 1.9148495e-06 -19.704685 0 1730800 -19.704685 -19.704685 1.6365272e-08 6.5350835e-08 5.6579389e-08 -7.2834407e-08 -19.704685 0 1730900 -19.704685 -19.704685 -5.1108594e-08 -7.8667645e-08 -2.8332878e-08 -4.6325261e-08 -19.704685 0 1731000 -19.704685 -19.704685 -1.5307404e-11 1.8846601e-10 -9.8334587e-11 -1.3605364e-10 -19.704685 0 1731002 -19.704685 -19.704685 3.0128534e-10 6.4941582e-11 4.7567739e-10 3.6323704e-10 -19.704685 0 Loop time of 14.4538 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7043638465 -19.7046854384 -19.7046854384 Force two-norm initial, final = 0.0973001 2.64443e-12 Force max component initial, final = 0.0891194 1.99545e-12 Final line search alpha, max atom move = 1 1.99545e-12 Iterations, force evaluations = 946 1889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.114 | 14.114 | 14.114 | 0.0 | 97.65 Neigh | 0.046337 | 0.046337 | 0.046337 | 0.0 | 0.32 Comm | 0.080575 | 0.080575 | 0.080575 | 0.0 | 0.56 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.01 Other | | 0.2111 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14222 ave 14222 max 14222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134827 ave 134827 max 134827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134827 Ave neighs/atom = 1162.3 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 : 1731002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731002 -19.695762 -19.695762 10.419733 -5.925208 6.4658072 30.718601 -19.695762 0 1731100 -19.696354 -19.696354 0.61169414 0.83265263 0.47683166 0.52559813 -19.696354 0 1731200 -19.696356 -19.696356 -0.159367 -0.23347009 0.051798492 -0.29642942 -19.696356 0 1731300 -19.696357 -19.696357 0.083605003 -0.023944958 0.074685584 0.20007438 -19.696357 0 1731400 -19.696357 -19.696357 0.0033026079 0.0039642825 -0.0099303528 0.015873894 -19.696357 0 1731500 -19.696357 -19.696357 -0.0022806089 -0.004042195 -0.0031292752 0.00032964358 -19.696357 0 1731600 -19.696357 -19.696357 0.00059646429 0.00042920459 0.00041759654 0.00094259174 -19.696357 0 1731700 -19.696357 -19.696357 0.00022817226 0.00032742898 0.00030320566 5.388214e-05 -19.696357 0 1731800 -19.696357 -19.696357 0.00014347361 0.00030866986 5.4951272e-05 6.6799691e-05 -19.696357 0 1731900 -19.696357 -19.696357 7.2066458e-05 -1.4296743e-06 0.00021275623 4.8728158e-06 -19.696357 0 1732000 -19.696357 -19.696357 2.959545e-06 1.3100157e-05 -3.0067307e-06 -1.2147916e-06 -19.696357 0 1732100 -19.696357 -19.696357 1.2207693e-06 8.3463983e-07 1.9663891e-06 8.6127907e-07 -19.696357 0 1732200 -19.696357 -19.696357 2.7040459e-09 1.1594371e-09 2.4809766e-09 4.471724e-09 -19.696357 0 1732300 -19.696357 -19.696357 3.1347887e-10 1.852996e-10 4.997464e-10 2.553906e-10 -19.696357 0 Loop time of 19.8776 on 1 procs for 1298 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6957623512 -19.6963574361 -19.6963574361 Force two-norm initial, final = 0.136301 2.49925e-12 Force max component initial, final = 0.128878 2.09706e-12 Final line search alpha, max atom move = 1 2.09706e-12 Iterations, force evaluations = 1298 2593 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.425 | 19.425 | 19.425 | 0.0 | 97.72 Neigh | 0.050425 | 0.050425 | 0.050425 | 0.0 | 0.25 Comm | 0.11056 | 0.11056 | 0.11056 | 0.0 | 0.56 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.0014191 | 0.0014191 | 0.0014191 | 0.0 | 0.01 Other | | 0.2899 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134791 ave 134791 max 134791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134791 Ave neighs/atom = 1161.99 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732300 -19.686362 -19.686362 11.804567 -5.7526065 6.322015 34.844292 -19.686362 0 1732400 -19.687089 -19.687089 0.072169006 0.032363586 0.075865364 0.10827807 -19.687089 0 1732500 -19.687092 -19.687092 0.23318938 -0.087289635 0.2303428 0.55651496 -19.687092 0 1732600 -19.687094 -19.687094 0.15070582 -0.099788853 0.30029836 0.25160796 -19.687094 0 1732700 -19.687096 -19.687096 0.035539141 -0.12763016 0.15154096 0.08270662 -19.687096 0 1732800 -19.687096 -19.687096 9.6490915e-05 0.00021536505 -2.6180598e-05 0.0001002883 -19.687096 0 1732900 -19.687096 -19.687096 1.3527273e-05 8.9768531e-06 4.366905e-05 -1.2064083e-05 -19.687096 0 1733000 -19.687096 -19.687096 1.9720268e-05 1.3374164e-05 3.0354756e-05 1.5431883e-05 -19.687096 0 1733006 -19.687096 -19.687096 -1.5837003e-09 -1.8730223e-08 1.384955e-09 1.2594167e-08 -19.687096 0 Loop time of 10.8892 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6863618809 -19.6870962298 -19.6870962298 Force two-norm initial, final = 0.15309 7.10966e-09 Force max component initial, final = 0.14623 1.87246e-09 Final line search alpha, max atom move = 0.5 9.3623e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.576 | 10.576 | 10.576 | 0.0 | 97.13 Neigh | 0.08989 | 0.08989 | 0.08989 | 0.0 | 0.83 Comm | 0.063649 | 0.063649 | 0.063649 | 0.0 | 0.58 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.01 Other | | 0.1582 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14209 ave 14209 max 14209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134742 ave 134742 max 134742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134742 Ave neighs/atom = 1161.57 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733006 -19.694416 -19.694416 -8.8695694 -1.4679052 0.51945316 -25.660256 -19.694416 0 1733100 -19.694875 -19.694875 -0.052276235 0.030246688 -0.1579337 -0.029141689 -19.694875 0 1733200 -19.694882 -19.694882 0.15743949 0.17623697 0.15595914 0.14012235 -19.694882 0 1733300 -19.694882 -19.694882 -0.14560995 -0.14923109 -0.12478281 -0.16281596 -19.694882 0 1733400 -19.694883 -19.694883 -0.0018366304 -0.0024601673 -0.0024402458 -0.00060947807 -19.694883 0 1733500 -19.694883 -19.694883 0.00044178146 0.00065078005 0.00042719109 0.00024737323 -19.694883 0 1733600 -19.694883 -19.694883 1.2345272e-05 1.3926377e-06 1.4979537e-05 2.0663642e-05 -19.694883 0 1733700 -19.694883 -19.694883 4.7724541e-07 -1.9494889e-06 9.9570323e-07 2.3855219e-06 -19.694883 0 1733800 -19.694883 -19.694883 1.8724934e-07 3.5727674e-07 6.8165231e-08 1.3630606e-07 -19.694883 0 1733900 -19.694883 -19.694883 1.0056377e-10 6.7600135e-09 -7.5652317e-09 1.1069095e-09 -19.694883 0 1734000 -19.694883 -19.694883 2.2374672e-11 -6.5096156e-11 2.710525e-10 -1.3883232e-10 -19.694883 0 1734039 -19.694883 -19.694883 2.0975021e-10 5.3662412e-10 7.133664e-11 2.1289874e-11 -19.694883 0 Loop time of 15.899 on 1 procs for 1033 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6944157045 -19.6948828029 -19.6948828029 Force two-norm initial, final = 0.109798 2.2994e-12 Force max component initial, final = 0.107725 2.25218e-12 Final line search alpha, max atom move = 1 2.25218e-12 Iterations, force evaluations = 1033 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.463 | 15.463 | 15.463 | 0.0 | 97.26 Neigh | 0.11644 | 0.11644 | 0.11644 | 0.0 | 0.73 Comm | 0.091191 | 0.091191 | 0.091191 | 0.0 | 0.57 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.01 Other | | 0.2273 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134799 ave 134799 max 134799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134799 Ave neighs/atom = 1162.06 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 : 1734039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734039 -19.68545 -19.68545 11.197857 -5.9048236 6.6834163 32.814977 -19.68545 0 1734100 -19.686075 -19.686075 -0.8230515 -0.29721577 -0.77779832 -1.3941404 -19.686075 0 1734200 -19.686103 -19.686103 -0.018150874 -0.013151924 -0.0080349593 -0.033265737 -19.686103 0 1734300 -19.686103 -19.686103 -0.0021938886 -0.006169459 0.0030869514 -0.0034991583 -19.686103 0 1734400 -19.686103 -19.686103 0.00053296784 -0.00017467598 -0.0026276391 0.0044012186 -19.686103 0 1734500 -19.686103 -19.686103 -0.00022551829 0.00040385012 -6.966796e-05 -0.001010737 -19.686103 0 1734600 -19.686103 -19.686103 0.00010417455 0.00016602068 0.00011342151 3.3081452e-05 -19.686103 0 1734700 -19.686103 -19.686103 1.5524701e-05 -9.3308706e-06 1.0704911e-05 4.5200063e-05 -19.686103 0 1734745 -19.686103 -19.686103 -9.4628157e-10 -2.3639502e-08 1.7484522e-08 3.3161348e-09 -19.686103 0 Loop time of 10.8499 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6854495853 -19.6861034288 -19.6861034288 Force two-norm initial, final = 0.145077 1.14237e-08 Force max component initial, final = 0.137721 3.06644e-09 Final line search alpha, max atom move = 0.5 1.53322e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.559 | 10.559 | 10.559 | 0.0 | 97.32 Neigh | 0.073458 | 0.073458 | 0.073458 | 0.0 | 0.68 Comm | 0.061784 | 0.061784 | 0.061784 | 0.0 | 0.57 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.01 Other | | 0.1547 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134746 ave 134746 max 134746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134746 Ave neighs/atom = 1161.6 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 : 1734745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734745 -19.67747 -19.67747 10.401214 -5.0634807 5.752425 30.514698 -19.67747 0 1734800 -19.678014 -19.678014 3.2626761 3.2197679 4.5362557 2.0320048 -19.678014 0 1734900 -19.678031 -19.678031 -0.003242497 0.0037589181 0.021426252 -0.034912661 -19.678031 0 1735000 -19.678031 -19.678031 0.011371225 0.015647239 0.016597365 0.0018690714 -19.678031 0 1735100 -19.678031 -19.678031 0.013511213 0.014801206 0.012871392 0.01286104 -19.678031 0 1735200 -19.678031 -19.678031 0.01167154 0.01428066 0.01049111 0.010242849 -19.678031 0 1735300 -19.678031 -19.678031 -0.00050939001 -0.00060428754 -0.00081129316 -0.00011258934 -19.678031 0 1735400 -19.678031 -19.678031 1.6068118e-05 5.6850505e-05 3.2336109e-05 -4.0982259e-05 -19.678031 0 1735441 -19.678031 -19.678031 3.0846612e-05 2.2075668e-05 2.3429267e-05 4.7034901e-05 -19.678031 0 Loop time of 10.6805 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6774703469 -19.6780314716 -19.6780314716 Force two-norm initial, final = 0.134257 2.64452e-07 Force max component initial, final = 0.128109 1.97457e-07 Final line search alpha, max atom move = 1 1.97457e-07 Iterations, force evaluations = 696 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.411 | 10.411 | 10.411 | 0.0 | 97.48 Neigh | 0.05428 | 0.05428 | 0.05428 | 0.0 | 0.51 Comm | 0.060353 | 0.060353 | 0.060353 | 0.0 | 0.57 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.01 Other | | 0.1535 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134722 ave 134722 max 134722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134722 Ave neighs/atom = 1161.4 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735441 -19.67074 -19.67074 8.8406612 -4.21566 4.6574674 26.080176 -19.67074 0 1735500 -19.671142 -19.671142 0.13027665 0.18583771 0.20814803 -0.0031557901 -19.671142 0 1735600 -19.671153 -19.671153 -0.19977999 -0.45008396 -0.21593921 0.066683213 -19.671153 0 1735700 -19.671154 -19.671154 0.00096691904 -0.00060634742 -0.00038626626 0.0038933708 -19.671154 0 1735800 -19.671154 -19.671154 8.6160009e-05 -0.00018554371 0.00030918415 0.00013483959 -19.671154 0 1735900 -19.671154 -19.671154 -8.508314e-05 -0.00024178219 -0.00033917668 0.00032570945 -19.671154 0 1736000 -19.671154 -19.671154 3.8999063e-05 -0.00011900397 2.5560481e-07 0.00023574556 -19.671154 0 1736021 -19.671154 -19.671154 6.3059072e-06 -7.4583295e-05 -4.5477174e-05 0.00013897819 -19.671154 0 Loop time of 8.91648 on 1 procs for 580 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6707399809 -19.6711538591 -19.6711538591 Force two-norm initial, final = 0.114506 7.00524e-07 Force max component initial, final = 0.109526 5.83633e-07 Final line search alpha, max atom move = 1 5.83633e-07 Iterations, force evaluations = 580 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6752 | 8.6752 | 8.6752 | 0.0 | 97.29 Neigh | 0.062015 | 0.062015 | 0.062015 | 0.0 | 0.70 Comm | 0.051138 | 0.051138 | 0.051138 | 0.0 | 0.57 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.01 Other | | 0.1274 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134639 ave 134639 max 134639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134639 Ave neighs/atom = 1160.68 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 : 1736021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736021 -19.665462 -19.665462 6.9716326 -3.215253 3.52737 20.602781 -19.665462 0 1736100 -19.665718 -19.665718 0.16616971 0.40040163 0.25441571 -0.15630821 -19.665718 0 1736200 -19.665725 -19.665725 -0.012615381 -0.082678418 0.037455286 0.0073769901 -19.665725 0 1736300 -19.665726 -19.665726 -0.062036149 -0.046924172 0.01796512 -0.15714939 -19.665726 0 1736400 -19.665726 -19.665726 0.00049376932 0.00039853449 0.00066551811 0.00041725537 -19.665726 0 1736500 -19.665726 -19.665726 -0.0012545081 -0.0045887597 0.002645729 -0.0018204936 -19.665726 0 1736600 -19.665726 -19.665726 0.0028345293 0.0048910635 0.00079683764 0.0028156868 -19.665726 0 1736700 -19.665726 -19.665726 6.7259732e-05 0.00016509379 -4.6262716e-05 8.2948118e-05 -19.665726 0 1736727 -19.665726 -19.665726 -1.9293146e-08 6.6287855e-08 1.6083929e-08 -1.4025122e-07 -19.665726 0 Loop time of 10.8508 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6654623049 -19.6657256203 -19.6657256203 Force two-norm initial, final = 0.090301 7.24267e-08 Force max component initial, final = 0.0865465 1.84573e-08 Final line search alpha, max atom move = 0.5 9.22867e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.551 | 10.551 | 10.551 | 0.0 | 97.24 Neigh | 0.081574 | 0.081574 | 0.081574 | 0.0 | 0.75 Comm | 0.062844 | 0.062844 | 0.062844 | 0.0 | 0.58 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.01 Other | | 0.1545 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134604 ave 134604 max 134604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134604 Ave neighs/atom = 1160.38 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 : 1736727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736727 -19.661727 -19.661727 4.9320639 -2.27122 2.4295139 14.637898 -19.661727 0 1736800 -19.661862 -19.661862 -0.018916069 -0.19433507 -0.03588638 0.17347324 -19.661862 0 1736900 -19.661864 -19.661864 0.037005662 0.065047029 -0.0076546211 0.05362458 -19.661864 0 1737000 -19.661864 -19.661864 0.014092906 0.021935315 0.011705858 0.0086375441 -19.661864 0 1737100 -19.661864 -19.661864 0.11218925 0.073127318 0.13426727 0.12917317 -19.661864 0 1737200 -19.661864 -19.661864 0.0028316355 -0.0021983063 -0.00097000553 0.011663218 -19.661864 0 1737300 -19.661864 -19.661864 -0.0017008736 -0.003566745 -0.003061106 0.0015252301 -19.661864 0 1737400 -19.661864 -19.661864 -0.0081597406 -0.0077747356 -0.0037339466 -0.01297054 -19.661864 0 1737500 -19.661864 -19.661864 -0.00025055111 -0.00071186212 -0.00074397897 0.00070418775 -19.661864 0 1737573 -19.661864 -19.661864 0.00029787695 0.00024923413 0.00017216643 0.00047223028 -19.661864 0 Loop time of 12.9227 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6617268253 -19.6618644068 -19.6618644068 Force two-norm initial, final = 0.0641274 2.38316e-06 Force max component initial, final = 0.0615033 1.98412e-06 Final line search alpha, max atom move = 1 1.98412e-06 Iterations, force evaluations = 846 1689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.625 | 12.625 | 12.625 | 0.0 | 97.70 Neigh | 0.038935 | 0.038935 | 0.038935 | 0.0 | 0.30 Comm | 0.071589 | 0.071589 | 0.071589 | 0.0 | 0.55 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.00 Modify | 0.00093913 | 0.00093913 | 0.00093913 | 0.0 | 0.01 Other | | 0.1856 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134585 ave 134585 max 134585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134585 Ave neighs/atom = 1160.22 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 : 1737573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737573 -19.659566 -19.659566 2.8693532 -1.2736853 1.3951203 8.4866248 -19.659566 0 1737600 -19.659613 -19.659613 -0.082548978 0.33131854 1.1928415 -1.771807 -19.659613 0 1737700 -19.659616 -19.659616 0.020390735 -0.12575241 0.15689449 0.03003012 -19.659616 0 1737800 -19.659617 -19.659617 -0.062668348 -0.031747169 -0.086143515 -0.07011436 -19.659617 0 1737900 -19.659617 -19.659617 -0.084908205 -0.08351478 -0.16962304 -0.001586793 -19.659617 0 1738000 -19.659617 -19.659617 -0.020995865 -0.02120884 -0.037305186 -0.0044735695 -19.659617 0 1738100 -19.659617 -19.659617 -0.0061361235 -0.0028781557 0.0032482168 -0.018778432 -19.659617 0 1738200 -19.659617 -19.659617 -0.0012930567 0.00099803453 -0.0017171814 -0.0031600232 -19.659617 0 1738300 -19.659617 -19.659617 1.620249e-05 0.0028882361 -0.00076644119 -0.0020731874 -19.659617 0 1738400 -19.659617 -19.659617 3.8134548e-05 9.4172512e-05 1.8642604e-07 2.0044704e-05 -19.659617 0 1738418 -19.659617 -19.659617 1.6759335e-05 9.007752e-05 -1.2124105e-05 -2.767541e-05 -19.659617 0 Loop time of 12.9047 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6595657755 -19.6596174676 -19.6596174676 Force two-norm initial, final = 0.0372086 4.42946e-07 Force max component initial, final = 0.0356635 3.78575e-07 Final line search alpha, max atom move = 1 3.78575e-07 Iterations, force evaluations = 845 1689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.624 | 12.624 | 12.624 | 0.0 | 97.83 Neigh | 0.02342 | 0.02342 | 0.02342 | 0.0 | 0.18 Comm | 0.070587 | 0.070587 | 0.070587 | 0.0 | 0.55 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.01 Other | | 0.1852 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134529 ave 134529 max 134529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134529 Ave neighs/atom = 1159.73 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 : 1738418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738418 -19.65899 -19.65899 0.7982533 -0.32789442 0.38432827 2.3383261 -19.65899 0 1738500 -19.659 -19.659 0.11248034 0.060860533 -0.10394781 0.38052829 -19.659 0 1738600 -19.659001 -19.659001 -0.006481459 0.011943232 -0.0037601247 -0.027627484 -19.659001 0 1738700 -19.659001 -19.659001 -0.0014002386 0.0015377729 -0.00039522762 -0.0053432611 -19.659001 0 1738800 -19.659001 -19.659001 0.00059861184 -4.0842132e-05 0.0015881789 0.00024849872 -19.659001 0 1738897 -19.659001 -19.659001 0.00030988585 -0.00061189957 0.00051931683 0.0010222403 -19.659001 0 Loop time of 7.31153 on 1 procs for 479 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6589899798 -19.6590007418 -19.6590007418 Force two-norm initial, final = 0.0105469 5.49661e-06 Force max component initial, final = 0.00982731 4.29618e-06 Final line search alpha, max atom move = 1 4.29618e-06 Iterations, force evaluations = 479 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1585 | 7.1585 | 7.1585 | 0.0 | 97.91 Neigh | 0.007829 | 0.007829 | 0.007829 | 0.0 | 0.11 Comm | 0.03987 | 0.03987 | 0.03987 | 0.0 | 0.55 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.00 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.01 Other | | 0.1047 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134514 ave 134514 max 134514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134514 Ave neighs/atom = 1159.6 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 : 1738897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738897 -19.660001 -19.660001 -1.2334619 0.59491793 -0.5891574 -3.7061462 -19.660001 0 1738900 -19.660002 -19.660002 0.97163021 -1.5795541 1.0878093 3.4066355 -19.660002 0 1739000 -19.660017 -19.660017 -0.023633778 -0.045242318 -0.014818464 -0.010840551 -19.660017 0 1739100 -19.660017 -19.660017 -0.017099212 -0.012924198 -0.0082241775 -0.030149261 -19.660017 0 1739200 -19.660017 -19.660017 -0.027365858 -0.043505986 -0.022905695 -0.015685893 -19.660017 0 1739300 -19.660017 -19.660017 0.035916364 0.038836567 0.027009617 0.041902907 -19.660017 0 1739400 -19.660017 -19.660017 0.01256393 0.011612369 0.010040288 0.016039133 -19.660017 0 1739500 -19.660017 -19.660017 0.0056733525 0.0040614891 0.0061993001 0.0067592681 -19.660017 0 1739600 -19.660017 -19.660017 -0.00013142566 -0.00029330593 -0.00090726938 0.00080629834 -19.660017 0 1739700 -19.660017 -19.660017 9.707958e-05 0.00055320419 0.00018396421 -0.00044592966 -19.660017 0 1739800 -19.660017 -19.660017 0.00011097974 0.00068497201 0.0011745928 -0.0015266256 -19.660017 0 1739900 -19.660017 -19.660017 -5.4800725e-06 6.1126914e-05 9.1839709e-05 -0.00016940684 -19.660017 0 1739954 -19.660017 -19.660017 1.9116397e-09 -1.4318134e-06 -1.4891705e-06 2.9267189e-06 -19.660017 0 Loop time of 16.1375 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6600014321 -19.6600174861 -19.6600174861 Force two-norm initial, final = 0.0164185 3.68455e-08 Force max component initial, final = 0.0155763 1.23005e-08 Final line search alpha, max atom move = 0.5 6.15026e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.803 | 15.803 | 15.803 | 0.0 | 97.93 Neigh | 0.011672 | 0.011672 | 0.011672 | 0.0 | 0.07 Comm | 0.087552 | 0.087552 | 0.087552 | 0.0 | 0.54 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.01 Other | | 0.2335 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134533 ave 134533 max 134533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134533 Ave neighs/atom = 1159.77 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 : 1739954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739954 -19.662597 -19.662597 -3.1874923 1.4653836 -1.535485 -9.4923755 -19.662597 0 1740000 -19.662661 -19.662661 -0.033988238 -0.069853557 -0.034149596 0.0020384379 -19.662661 0 1740100 -19.662663 -19.662663 -0.028256885 0.0053112631 -0.05185426 -0.038227657 -19.662663 0 1740200 -19.662663 -19.662663 -0.049539339 -0.039611953 -0.13740753 0.028401466 -19.662663 0 1740300 -19.662663 -19.662663 0.016394579 0.030687703 0.0024845172 0.016011516 -19.662663 0 1740400 -19.662663 -19.662663 0.0076175806 0.009097625 0.0064004881 0.0073546287 -19.662663 0 1740500 -19.662663 -19.662663 -0.00065529041 0.0016279045 -0.00073718908 -0.0028565866 -19.662663 0 1740600 -19.662663 -19.662663 3.7824806e-05 7.018509e-05 -1.0749923e-05 5.4039252e-05 -19.662663 0 1740605 -19.662663 -19.662663 -3.7588845e-05 2.1974408e-06 -6.3863892e-05 -5.1100084e-05 -19.662663 0 Loop time of 9.95117 on 1 procs for 651 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6625972931 -19.662663483 -19.662663483 Force two-norm initial, final = 0.041596 4.26644e-07 Force max component initial, final = 0.0398931 2.68371e-07 Final line search alpha, max atom move = 1 2.68371e-07 Iterations, force evaluations = 651 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7294 | 9.7294 | 9.7294 | 0.0 | 97.77 Neigh | 0.023447 | 0.023447 | 0.023447 | 0.0 | 0.24 Comm | 0.054522 | 0.054522 | 0.054522 | 0.0 | 0.55 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.01 Other | | 0.1428 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134583 ave 134583 max 134583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134583 Ave neighs/atom = 1160.2 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 : 1740605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740605 -19.66676 -19.66676 -5.0171711 2.3677952 -2.4531739 -14.966135 -19.66676 0 1740700 -19.66691 -19.66691 -0.48352262 -0.11626783 -0.36139736 -0.97290267 -19.66691 0 1740800 -19.666915 -19.666915 -0.059647678 -0.24000076 -0.18415076 0.24520848 -19.666915 0 1740900 -19.666916 -19.666916 0.055278378 0.073942725 0.18979504 -0.097902635 -19.666916 0 1741000 -19.666917 -19.666917 -0.070425576 -0.049908695 -0.13227696 -0.029091069 -19.666917 0 1741100 -19.666917 -19.666917 -0.014069694 -0.10550431 0.056250706 0.0070445226 -19.666917 0 1741200 -19.666917 -19.666917 -0.0029260071 -0.0092448356 0.0035207527 -0.0030539384 -19.666917 0 1741300 -19.666917 -19.666917 -0.0026891001 -0.004577291 -0.0033805326 -0.00010947651 -19.666917 0 1741400 -19.666917 -19.666917 -0.001223479 -0.0021588364 -0.0012424955 -0.00026910508 -19.666917 0 1741500 -19.666917 -19.666917 0.00069847272 -0.0017308493 -0.001829523 0.0056557905 -19.666917 0 1741600 -19.666917 -19.666917 0.00019696183 0.00027828064 -2.6848252e-05 0.00033945312 -19.666917 0 1741700 -19.666917 -19.666917 2.131159e-06 -7.0218177e-06 -5.2798957e-06 1.869519e-05 -19.666917 0 1741800 -19.666917 -19.666917 -6.6853891e-06 -4.6954502e-06 -6.7873863e-06 -8.5733308e-06 -19.666917 0 1741900 -19.666917 -19.666917 4.6538426e-08 7.472754e-08 6.8088755e-08 -3.2010162e-09 -19.666917 0 1741980 -19.666917 -19.666917 -1.7574654e-09 -4.8938423e-09 -4.8377741e-09 4.4592202e-09 -19.666917 0 Loop time of 20.9889 on 1 procs for 1375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6667604474 -19.6669169975 -19.6669169975 Force two-norm initial, final = 0.0655678 3.44974e-11 Force max component initial, final = 0.0628905 2.05606e-11 Final line search alpha, max atom move = 1 2.05606e-11 Iterations, force evaluations = 1375 2747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.52 | 20.52 | 20.52 | 0.0 | 97.76 Neigh | 0.0511 | 0.0511 | 0.0511 | 0.0 | 0.24 Comm | 0.11536 | 0.11536 | 0.11536 | 0.0 | 0.55 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.00 Modify | 0.0015185 | 0.0015185 | 0.0015185 | 0.0 | 0.01 Other | | 0.3009 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134610 ave 134610 max 134610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134610 Ave neighs/atom = 1160.43 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 : 1741980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741980 -19.672437 -19.672437 -6.7900818 3.1521181 -3.411106 -20.111257 -19.672437 0 1742000 -19.672678 -19.672678 -0.61133022 0.019522457 -2.6762098 0.82269662 -19.672678 0 1742100 -19.672717 -19.672717 0.033846775 0.030818778 0.038305655 0.032415893 -19.672717 0 1742200 -19.672717 -19.672717 0.01202307 0.025873013 0.0035622465 0.0066339491 -19.672717 0 1742300 -19.672717 -19.672717 0.002032113 0.0014641677 -0.0032717166 0.007903888 -19.672717 0 1742400 -19.672717 -19.672717 -0.0016692469 -0.0021353758 -0.0012416207 -0.0016307443 -19.672717 0 1742500 -19.672717 -19.672717 -2.8843491e-06 7.0621984e-07 -1.9454924e-05 1.0095657e-05 -19.672717 0 1742600 -19.672717 -19.672717 8.2332748e-08 -5.4430363e-06 2.4845906e-06 3.2054439e-06 -19.672717 0 1742686 -19.672717 -19.672717 4.4247091e-11 3.5176354e-10 -7.5850162e-11 -1.4317211e-10 -19.672717 0 Loop time of 10.7757 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6724374509 -19.672717077 -19.672717077 Force two-norm initial, final = 0.0881201 5.97857e-11 Force max component initial, final = 0.0844966 1.30977e-11 Final line search alpha, max atom move = 0.5 6.54887e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.515 | 10.515 | 10.515 | 0.0 | 97.58 Neigh | 0.046504 | 0.046504 | 0.046504 | 0.0 | 0.43 Comm | 0.059873 | 0.059873 | 0.059873 | 0.0 | 0.56 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.01 Other | | 0.1537 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134619 ave 134619 max 134619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134619 Ave neighs/atom = 1160.51 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 : 1742686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742686 -19.679501 -19.679501 -8.2970746 3.9113246 -4.3168243 -24.485724 -19.679501 0 1742700 -19.679843 -19.679843 -0.80138732 -0.0062257891 -1.4344237 -0.96351247 -19.679843 0 1742800 -19.679916 -19.679916 2.304894 1.7899216 2.0197897 3.1049707 -19.679916 0 1742900 -19.679919 -19.679919 0.014850244 -0.007583744 0.051420851 0.00071362395 -19.679919 0 1743000 -19.679919 -19.679919 0.0015958648 -0.004543116 -0.0040726553 0.013403366 -19.679919 0 1743100 -19.679919 -19.679919 0.00027622656 0.0011803583 -8.4529168e-05 -0.00026714941 -19.679919 0 1743200 -19.679919 -19.679919 -8.2050595e-05 -0.00065364233 0.00011656686 0.00029092369 -19.679919 0 1743300 -19.679919 -19.679919 9.6435837e-06 7.3074676e-05 -7.685432e-08 -4.4067071e-05 -19.679919 0 1743392 -19.679919 -19.679919 -5.3037419e-10 -4.1780787e-08 3.8675696e-08 1.5139685e-09 -19.679919 0 Loop time of 10.785 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6795009594 -19.6799190495 -19.6799190495 Force two-norm initial, final = 0.107424 1.05485e-08 Force max component initial, final = 0.102852 2.51714e-09 Final line search alpha, max atom move = 0.5 1.25857e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.512 | 10.512 | 10.512 | 0.0 | 97.47 Neigh | 0.058469 | 0.058469 | 0.058469 | 0.0 | 0.54 Comm | 0.060654 | 0.060654 | 0.060654 | 0.0 | 0.56 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.01 Other | | 0.1531 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134672 ave 134672 max 134672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134672 Ave neighs/atom = 1160.97 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 : 1743392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743392 -19.687682 -19.687682 -9.3908007 4.602429 -5.1424186 -27.632413 -19.687682 0 1743400 -19.688042 -19.688042 0.62184643 0.4508163 0.35230779 1.0624152 -19.688042 0 1743500 -19.688218 -19.688218 -0.18589126 -0.22988232 -0.43745624 0.10966477 -19.688218 0 1743600 -19.688221 -19.688221 -0.075667855 -0.06744799 0.029187753 -0.18874333 -19.688221 0 1743700 -19.688222 -19.688222 -0.10059994 0.082843401 -0.17837862 -0.2062646 -19.688222 0 1743800 -19.688224 -19.688224 0.088979553 0.1335838 0.05612503 0.077229825 -19.688224 0 1743900 -19.688224 -19.688224 -0.0006083834 0.0026567747 -0.0052484658 0.00076654093 -19.688224 0 1744000 -19.688224 -19.688224 -0.0028555779 -0.0073738292 0.0023054653 -0.0034983696 -19.688224 0 1744100 -19.688224 -19.688224 -0.00037249367 -0.0004224051 -0.00037726741 -0.00031780851 -19.688224 0 1744200 -19.688224 -19.688224 -5.8122747e-06 -3.9662614e-05 -2.208745e-06 2.4434535e-05 -19.688224 0 1744300 -19.688224 -19.688224 2.7556197e-06 7.3257966e-06 1.9536133e-06 -1.0125508e-06 -19.688224 0 1744400 -19.688224 -19.688224 -1.0498085e-06 1.3341918e-07 -1.311384e-06 -1.9714605e-06 -19.688224 0 1744474 -19.688224 -19.688224 -6.6142145e-08 -1.8532938e-09 -1.1687893e-07 -7.9694206e-08 -19.688224 0 Loop time of 16.5683 on 1 procs for 1082 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6876822119 -19.6882235416 -19.6882235416 Force two-norm initial, final = 0.121539 5.94775e-10 Force max component initial, final = 0.116036 4.9068e-10 Final line search alpha, max atom move = 1 4.9068e-10 Iterations, force evaluations = 1082 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.152 | 16.152 | 16.152 | 0.0 | 97.49 Neigh | 0.085773 | 0.085773 | 0.085773 | 0.0 | 0.52 Comm | 0.092978 | 0.092978 | 0.092978 | 0.0 | 0.56 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0012701 | 0.0012701 | 0.0012701 | 0.0 | 0.01 Other | | 0.2356 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134708 ave 134708 max 134708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134708 Ave neighs/atom = 1161.28 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 : 1744474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744474 -19.696465 -19.696465 -9.8841218 5.2328383 -5.9257746 -28.959429 -19.696465 0 1744500 -19.697 -19.697 1.2881903 0.94542156 2.3704264 0.54872308 -19.697 0 1744600 -19.697059 -19.697059 -0.39815552 0.69810539 0.74219639 -2.6347683 -19.697059 0 1744700 -19.697068 -19.697068 -0.026636833 -0.097701551 0.023538719 -0.0057476672 -19.697068 0 1744800 -19.697068 -19.697068 -0.011534625 0.016528899 -0.029213791 -0.021918984 -19.697068 0 1744900 -19.697068 -19.697068 0.0203201 0.016065099 0.014987408 0.029907793 -19.697068 0 1745000 -19.697068 -19.697068 -0.024574824 -0.031195792 -0.011079545 -0.031449136 -19.697068 0 1745100 -19.697068 -19.697068 0.0062073583 0.00082848345 0.0093694323 0.0084241591 -19.697068 0 1745200 -19.697068 -19.697068 -0.00045169691 0.00097846384 0.00030112045 -0.002634675 -19.697068 0 1745300 -19.697068 -19.697068 0.00038677588 0.00064209612 0.00072723182 -0.0002090003 -19.697068 0 1745400 -19.697068 -19.697068 0.00038635272 0.00020088772 0.00037429156 0.00058387889 -19.697068 0 1745500 -19.697068 -19.697068 -3.7585334e-06 -4.8141994e-05 -6.3472163e-05 0.00010033856 -19.697068 0 1745538 -19.697068 -19.697068 -2.860854e-09 1.0426702e-06 -1.7419096e-06 6.9065677e-07 -19.697068 0 Loop time of 16.3132 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.696464934 -19.6970683752 -19.6970683752 Force two-norm initial, final = 0.128066 3.81511e-08 Force max component initial, final = 0.12157 7.4874e-09 Final line search alpha, max atom move = 0.5 3.7437e-09 Iterations, force evaluations = 1064 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.861 | 15.861 | 15.861 | 0.0 | 97.23 Neigh | 0.1253 | 0.1253 | 0.1253 | 0.0 | 0.77 Comm | 0.093609 | 0.093609 | 0.093609 | 0.0 | 0.57 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0012162 | 0.0012162 | 0.0012162 | 0.0 | 0.01 Other | | 0.2314 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134734 ave 134734 max 134734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134734 Ave neighs/atom = 1161.5 Neighbor list builds = 64 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745538 -19.704957 -19.704957 -9.3342392 5.780202 -6.4313276 -27.351592 -19.704957 0 1745600 -19.705486 -19.705486 -0.99577532 -0.77089647 -1.0139868 -1.2024427 -19.705486 0 1745700 -19.705503 -19.705503 -0.02981884 0.073213547 -0.17913294 0.016462874 -19.705503 0 1745800 -19.705504 -19.705504 -0.068070665 0.056731248 -0.083141479 -0.17780176 -19.705504 0 1745900 -19.705505 -19.705505 0.036447005 -0.53146881 0.34940947 0.29140035 -19.705505 0 1746000 -19.705506 -19.705506 0.0035108674 0.0097147986 0.028006982 -0.027189179 -19.705506 0 1746100 -19.705506 -19.705506 4.38322e-06 -6.7717239e-06 5.3198488e-07 1.9389399e-05 -19.705506 0 1746158 -19.705506 -19.705506 2.4076912e-06 1.3680334e-05 6.4757058e-06 -1.2932966e-05 -19.705506 0 Loop time of 9.56351 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7049566989 -19.7055058572 -19.7055058572 Force two-norm initial, final = 0.12234 8.85975e-08 Force max component initial, final = 0.114783 5.73837e-08 Final line search alpha, max atom move = 1 5.73837e-08 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.272 | 9.272 | 9.272 | 0.0 | 96.95 Neigh | 0.099247 | 0.099247 | 0.099247 | 0.0 | 1.04 Comm | 0.055989 | 0.055989 | 0.055989 | 0.0 | 0.59 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.01 Other | | 0.1354 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134770 ave 134770 max 134770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134770 Ave neighs/atom = 1161.81 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 : 1746158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746158 -19.7118 -19.7118 -7.3442696 6.1519534 -6.5510194 -21.633743 -19.7118 0 1746200 -19.712141 -19.712141 -0.26545756 0.35283973 -0.56420219 -0.58501022 -19.712141 0 1746300 -19.712159 -19.712159 0.028074379 0.2014498 -0.036934225 -0.080292439 -19.712159 0 1746400 -19.71216 -19.71216 0.060060568 -0.031654366 0.21771106 -0.005874994 -19.71216 0 1746500 -19.71216 -19.71216 -0.018602392 0.0023657032 0.0044518141 -0.062624693 -19.71216 0 1746600 -19.71216 -19.71216 0.0081274934 0.0014247329 0.030850469 -0.0078927213 -19.71216 0 1746700 -19.71216 -19.71216 0.0015840489 0.0018145431 -0.0023887211 0.0053263245 -19.71216 0 1746800 -19.71216 -19.71216 7.8737799e-05 0.00059305171 -0.00015996153 -0.00019687678 -19.71216 0 1746900 -19.71216 -19.71216 -0.00066673193 -0.00068189373 0.00025025802 -0.0015685601 -19.71216 0 1747000 -19.71216 -19.71216 2.2427292e-06 1.8265805e-05 1.6711419e-05 -2.8249036e-05 -19.71216 0 1747100 -19.71216 -19.71216 2.7618665e-05 5.8060182e-05 4.3902544e-05 -1.9106729e-05 -19.71216 0 1747200 -19.71216 -19.71216 2.5318008e-06 3.8875409e-06 2.7466234e-06 9.6123808e-07 -19.71216 0 1747300 -19.71216 -19.71216 -2.1011722e-08 -1.8118313e-08 -2.4976259e-08 -1.9940594e-08 -19.71216 0 1747342 -19.71216 -19.71216 -9.7370523e-09 -3.8804437e-08 1.7676331e-09 7.8256471e-09 -19.71216 0 Loop time of 18.1135 on 1 procs for 1184 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7117997415 -19.7121598955 -19.7121598955 Force two-norm initial, final = 0.0998646 1.66288e-10 Force max component initial, final = 0.0907602 1.6273e-10 Final line search alpha, max atom move = 1 1.6273e-10 Iterations, force evaluations = 1184 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.694 | 17.694 | 17.694 | 0.0 | 97.68 Neigh | 0.0605 | 0.0605 | 0.0605 | 0.0 | 0.33 Comm | 0.10003 | 0.10003 | 0.10003 | 0.0 | 0.55 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.00 Modify | 0.0012913 | 0.0012913 | 0.0012913 | 0.0 | 0.01 Other | | 0.2576 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134872 ave 134872 max 134872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134872 Ave neighs/atom = 1162.69 Neighbor list builds = 31 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1747342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747342 -19.7153 -19.7153 -3.5806234 6.2249387 -6.0845993 -10.88221 -19.7153 0 1747400 -19.715417 -19.715417 -0.16585982 -0.93739194 0.13488033 0.30493214 -19.715417 0 1747500 -19.71543 -19.71543 0.019368162 0.022516958 -0.0029635173 0.038551044 -19.71543 0 1747600 -19.715432 -19.715432 0.10392344 -0.013555071 0.1871699 0.13815551 -19.715432 0 1747700 -19.715432 -19.715432 0.00012263194 -0.00090693717 -0.002177122 0.0034519549 -19.715432 0 1747800 -19.715432 -19.715432 0.0098931447 0.0771325 -0.0043008635 -0.043152203 -19.715432 0 1747900 -19.715432 -19.715432 -0.00014487221 -0.00026222964 -0.00096478213 0.00079239513 -19.715432 0 1748000 -19.715432 -19.715432 -0.0022806404 0.0023403934 0.0030819645 -0.012264279 -19.715432 0 1748100 -19.715432 -19.715432 -5.2331471e-05 0.0010339245 0.0010060867 -0.0021970055 -19.715432 0 1748200 -19.715432 -19.715432 -0.00049949301 -0.00058269451 -0.00058231557 -0.00033346896 -19.715432 0 1748229 -19.715432 -19.715432 1.9952681e-05 -0.00018476552 -0.00018920144 0.000433825 -19.715432 0 Loop time of 13.6078 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7153003847 -19.7154322485 -19.7154322485 Force two-norm initial, final = 0.0594217 2.13673e-06 Force max component initial, final = 0.0456437 1.81968e-06 Final line search alpha, max atom move = 1 1.81968e-06 Iterations, force evaluations = 887 1771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.25 | 13.25 | 13.25 | 0.0 | 97.37 Neigh | 0.085822 | 0.085822 | 0.085822 | 0.0 | 0.63 Comm | 0.07696 | 0.07696 | 0.07696 | 0.0 | 0.57 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.01 Other | | 0.1933 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134852 ave 134852 max 134852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134852 Ave neighs/atom = 1162.52 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748229 -19.713994 -19.713994 1.8037777 5.8389647 -4.9821819 4.5545504 -19.713994 0 1748300 -19.714072 -19.714072 0.03030666 -0.023006351 0.017043642 0.096882689 -19.714072 0 1748400 -19.714073 -19.714073 0.13961432 0.1936757 0.0019909096 0.22317634 -19.714073 0 1748500 -19.714074 -19.714074 0.050784799 0.061966178 0.064972056 0.025416162 -19.714074 0 1748600 -19.714074 -19.714074 0.01544371 0.014610294 0.037905174 -0.0061843365 -19.714074 0 1748700 -19.714075 -19.714075 0.030791551 -0.051846361 0.11513177 0.029089241 -19.714075 0 1748800 -19.714075 -19.714075 0.039177576 -0.033543012 0.0043811444 0.14669459 -19.714075 0 1748900 -19.714075 -19.714075 0.007523044 0.020057846 0.010293624 -0.0077823375 -19.714075 0 1749000 -19.714076 -19.714076 -0.039284221 0.056601849 -0.062739141 -0.11171537 -19.714076 0 1749100 -19.714076 -19.714076 0.084714497 0.055056806 0.098593425 0.10049326 -19.714076 0 1749200 -19.714076 -19.714076 -2.2777424e-06 -0.00050612286 0.00010357134 0.0003957183 -19.714076 0 1749300 -19.714076 -19.714076 0.0001646093 -4.2347629e-06 -2.4108787e-05 0.00052217146 -19.714076 0 1749400 -19.714076 -19.714076 6.7187697e-05 8.8076541e-05 6.5286345e-05 4.8200206e-05 -19.714076 0 1749458 -19.714076 -19.714076 9.7315565e-05 4.5544659e-05 8.1191517e-05 0.00016521052 -19.714076 0 Loop time of 18.7581 on 1 procs for 1229 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7139943617 -19.714075678 -19.714075678 Force two-norm initial, final = 0.0384544 7.97994e-07 Force max component initial, final = 0.0244879 6.9287e-07 Final line search alpha, max atom move = 1 6.9287e-07 Iterations, force evaluations = 1229 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.365 | 18.365 | 18.365 | 0.0 | 97.90 Neigh | 0.023327 | 0.023327 | 0.023327 | 0.0 | 0.12 Comm | 0.10114 | 0.10114 | 0.10114 | 0.0 | 0.54 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.0013518 | 0.0013518 | 0.0013518 | 0.0 | 0.01 Other | | 0.2674 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134853 ave 134853 max 134853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134853 Ave neighs/atom = 1162.53 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 : 1749458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749458 -19.707486 -19.707486 7.7554795 4.7458438 -3.3881317 21.908726 -19.707486 0 1749500 -19.707825 -19.707825 -0.6477233 -1.2172983 -0.18404518 -0.54182642 -19.707825 0 1749600 -19.707854 -19.707854 -0.031269537 0.066055117 -0.026247327 -0.1336164 -19.707854 0 1749700 -19.707855 -19.707855 -0.020715781 -0.016742293 -0.011418224 -0.033986827 -19.707855 0 1749800 -19.707855 -19.707855 -0.072381066 -0.018478081 -0.16249134 -0.036173782 -19.707855 0 1749900 -19.707855 -19.707855 0.0086113469 0.042345659 0.034291587 -0.050803206 -19.707855 0 1750000 -19.707855 -19.707855 0.0075816578 -0.00062931543 0.0049591247 0.018415164 -19.707855 0 1750100 -19.707855 -19.707855 0.00071403399 -0.0011348283 -0.00062356412 0.0039004944 -19.707855 0 1750200 -19.707855 -19.707855 -0.00219245 -0.0032859641 -0.0017535889 -0.0015377971 -19.707855 0 1750300 -19.707855 -19.707855 -0.00025851373 -0.00032955075 -8.9321775e-05 -0.00035666866 -19.707855 0 1750400 -19.707855 -19.707855 -5.6485592e-05 -9.17325e-06 -0.00010144654 -5.8836984e-05 -19.707855 0 1750500 -19.707855 -19.707855 -3.4106361e-06 -6.1221013e-06 -4.6949527e-05 4.283972e-05 -19.707855 0 1750524 -19.707855 -19.707855 1.3344653e-10 -2.5159366e-08 7.7649272e-09 1.7794779e-08 -19.707855 0 Loop time of 16.2872 on 1 procs for 1066 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 = -19.7074859412 -19.7078549991 -19.7078549991 Force two-norm initial, final = 0.0970628 2.7123e-09 Force max component initial, final = 0.0918872 5.92506e-10 Final line search alpha, max atom move = 0.5 2.96253e-10 Iterations, force evaluations = 1066 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.905 | 15.905 | 15.905 | 0.0 | 97.66 Neigh | 0.058493 | 0.058493 | 0.058493 | 0.0 | 0.36 Comm | 0.090055 | 0.090055 | 0.090055 | 0.0 | 0.55 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.001183 | 0.001183 | 0.001183 | 0.0 | 0.01 Other | | 0.2316 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134841 ave 134841 max 134841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134841 Ave neighs/atom = 1162.42 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750524 -19.696822 -19.696822 13.001062 3.234785 -1.6852007 37.453602 -19.696822 0 1750600 -19.697679 -19.697679 0.14482121 0.21542872 0.11111698 0.10791791 -19.697679 0 1750700 -19.697712 -19.697712 0.013100952 0.0083877104 0.00082553549 0.030089611 -19.697712 0 1750800 -19.697712 -19.697712 -0.0072617264 -0.0038949095 -0.010371727 -0.0075185426 -19.697712 0 1750900 -19.697712 -19.697712 -0.0037759468 -0.0065141777 0.019345109 -0.024158772 -19.697712 0 1750964 -19.697712 -19.697712 0.0005706021 0.00045865348 0.0010369269 0.00021622591 -19.697712 0 Loop time of 6.77731 on 1 procs for 440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.696822258 -19.6977119184 -19.6977119184 Force two-norm initial, final = 0.16082 4.9713e-06 Force max component initial, final = 0.157118 4.35152e-06 Final line search alpha, max atom move = 1 4.35152e-06 Iterations, force evaluations = 440 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5648 | 6.5648 | 6.5648 | 0.0 | 96.86 Neigh | 0.075788 | 0.075788 | 0.075788 | 0.0 | 1.12 Comm | 0.04011 | 0.04011 | 0.04011 | 0.0 | 0.59 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.00 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.01 Other | | 0.09599 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134779 ave 134779 max 134779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134779 Ave neighs/atom = 1161.89 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 : 1750964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750964 -19.683895 -19.683895 16.351727 1.4072268 -0.28419585 47.932151 -19.683895 0 1751000 -19.685153 -19.685153 -0.55290313 -0.52060016 -1.6813562 0.543247 -19.685153 0 1751100 -19.685248 -19.685248 0.23962505 0.80896473 0.27627505 -0.36636464 -19.685248 0 1751200 -19.685249 -19.685249 0.010763583 0.057665178 -0.010616079 -0.014758351 -19.685249 0 1751300 -19.68525 -19.68525 0.073671766 0.12943562 0.022965285 0.068614388 -19.68525 0 1751400 -19.68525 -19.68525 0.0012833934 0.0014613537 0.0010730195 0.001315807 -19.68525 0 1751500 -19.68525 -19.68525 -0.00020690873 -0.00014549752 -0.00022026063 -0.00025496802 -19.68525 0 1751600 -19.68525 -19.68525 5.3541454e-05 5.5606793e-05 3.0949947e-05 7.4067621e-05 -19.68525 0 1751661 -19.68525 -19.68525 -6.7121838e-06 9.6567518e-06 -3.2673683e-06 -2.6525935e-05 -19.68525 0 Loop time of 10.9625 on 1 procs for 697 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6838945019 -19.6852496236 -19.6852496236 Force two-norm initial, final = 0.204843 1.60239e-07 Force max component initial, final = 0.201148 1.11308e-07 Final line search alpha, max atom move = 1 1.11308e-07 Iterations, force evaluations = 697 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.597 | 10.597 | 10.597 | 0.0 | 96.66 Neigh | 0.14409 | 0.14409 | 0.14409 | 0.0 | 1.31 Comm | 0.066039 | 0.066039 | 0.066039 | 0.0 | 0.60 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.00 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.01 Other | | 0.1545 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134723 ave 134723 max 134723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134723 Ave neighs/atom = 1161.41 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 : 1751661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751661 -19.670465 -19.670465 17.649236 -0.24272449 0.64608968 52.544342 -19.670465 0 1751700 -19.67193 -19.67193 13.699316 12.278552 11.815856 17.003542 -19.67193 0 1751800 -19.672028 -19.672028 -0.71395353 -0.049040972 -1.6625938 -0.43022579 -19.672028 0 1751900 -19.672031 -19.672031 0.083220275 0.4167028 -0.23574969 0.068707719 -19.672031 0 1752000 -19.672033 -19.672033 -0.064959192 0.094937653 -0.23566946 -0.05414577 -19.672033 0 1752100 -19.672034 -19.672034 -0.0082431707 -0.0095637724 -0.012057669 -0.0031080711 -19.672034 0 1752200 -19.672034 -19.672034 -0.0018862563 -0.0020955443 0.0019067098 -0.0054699343 -19.672034 0 1752300 -19.672034 -19.672034 -0.0030251271 -0.00033209822 -0.0036042209 -0.0051390621 -19.672034 0 1752387 -19.672034 -19.672034 3.2803299e-05 5.0596236e-05 9.575086e-06 3.8238574e-05 -19.672034 0 Loop time of 11.1109 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6704652812 -19.6720344389 -19.6720344389 Force two-norm initial, final = 0.224454 4.1482e-07 Force max component initial, final = 0.220605 2.12561e-07 Final line search alpha, max atom move = 0.5 1.0628e-07 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.748 | 10.748 | 10.748 | 0.0 | 96.74 Neigh | 0.13289 | 0.13289 | 0.13289 | 0.0 | 1.20 Comm | 0.066771 | 0.066771 | 0.066771 | 0.0 | 0.60 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.01 Other | | 0.1619 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134648 ave 134648 max 134648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134648 Ave neighs/atom = 1160.76 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 : 1752387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752387 -19.657685 -19.657685 17.320566 -1.5290502 1.1374652 52.353283 -19.657685 0 1752400 -19.658916 -19.658916 -0.98718142 -0.77267059 -1.2738729 -0.91500082 -19.658916 0 1752500 -19.659209 -19.659209 0.2044141 -0.26364931 1.133319 -0.25642734 -19.659209 0 1752600 -19.659212 -19.659212 -0.10388783 -0.13251768 -0.072602157 -0.10654365 -19.659212 0 1752700 -19.659213 -19.659213 0.016278134 0.0261923 0.048301501 -0.025659401 -19.659213 0 1752800 -19.659213 -19.659213 -0.082051285 -0.10531815 -0.057328994 -0.083506711 -19.659213 0 1752900 -19.659213 -19.659213 0.052250078 0.037746314 0.053174629 0.065829292 -19.659213 0 1753000 -19.659213 -19.659213 -0.031555071 -0.026844893 -0.027640385 -0.040179934 -19.659213 0 1753100 -19.659213 -19.659213 -0.014447483 -0.011699977 -0.018102718 -0.013539753 -19.659213 0 1753200 -19.659213 -19.659213 0.0003587801 -0.00093411617 -0.00018433862 0.0021947951 -19.659213 0 1753300 -19.659213 -19.659213 0.0005171133 0.00040743759 0.00079564737 0.00034825494 -19.659213 0 1753400 -19.659213 -19.659213 3.842138e-05 4.6916003e-05 -7.9810262e-05 0.0001481584 -19.659213 0 1753500 -19.659213 -19.659213 -0.00080882987 -0.00090126018 -0.0009016302 -0.00062359922 -19.659213 0 1753600 -19.659213 -19.659213 -3.5503975e-05 0.00012652466 2.7766285e-05 -0.00026080287 -19.659213 0 1753675 -19.659213 -19.659213 -3.7936866e-05 -2.4279726e-05 -2.8422879e-06 -8.6688585e-05 -19.659213 0 Loop time of 19.272 on 1 procs for 1288 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6576853245 -19.6592130323 -19.6592130323 Force two-norm initial, final = 0.223772 3.8898e-07 Force max component initial, final = 0.219916 3.64128e-07 Final line search alpha, max atom move = 1 3.64128e-07 Iterations, force evaluations = 1288 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.764 | 18.764 | 18.764 | 0.0 | 97.36 Neigh | 0.10874 | 0.10874 | 0.10874 | 0.0 | 0.56 Comm | 0.10807 | 0.10807 | 0.10807 | 0.0 | 0.56 Output | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.00 Modify | 0.0014107 | 0.0014107 | 0.0014107 | 0.0 | 0.01 Other | | 0.2895 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134612 ave 134612 max 134612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134612 Ave neighs/atom = 1160.45 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 : 1753675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753675 -19.646147 -19.646147 15.969312 -2.3298998 1.310256 48.927578 -19.646147 0 1753700 -19.647309 -19.647309 -0.67393276 -0.74784315 1.1752376 -2.4491927 -19.647309 0 1753800 -19.647451 -19.647451 0.65184423 0.31458713 1.9879151 -0.3469695 -19.647451 0 1753900 -19.647471 -19.647471 -0.039136149 -0.02782969 -0.056906662 -0.032672095 -19.647471 0 1754000 -19.647472 -19.647472 0.012456088 0.0044184517 0.013948563 0.01900125 -19.647472 0 1754100 -19.647472 -19.647472 -0.00033548298 -0.00099953192 -0.0007259893 0.00071907227 -19.647472 0 1754200 -19.647472 -19.647472 -1.2028387e-05 1.9438387e-06 9.632715e-06 -4.7661715e-05 -19.647472 0 1754300 -19.647472 -19.647472 4.1502728e-06 2.5313318e-06 5.9659274e-06 3.9535591e-06 -19.647472 0 1754381 -19.647472 -19.647472 8.3417891e-10 -1.5336157e-09 1.2023711e-09 2.8337813e-09 -19.647472 0 Loop time of 10.5378 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6461468286 -19.6474716594 -19.6474716594 Force two-norm initial, final = 0.209318 1.09146e-09 Force max component initial, final = 0.205633 2.93166e-10 Final line search alpha, max atom move = 0.5 1.46583e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.238 | 10.238 | 10.238 | 0.0 | 97.16 Neigh | 0.079251 | 0.079251 | 0.079251 | 0.0 | 0.75 Comm | 0.060324 | 0.060324 | 0.060324 | 0.0 | 0.57 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.00 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.01 Other | | 0.159 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134433 ave 134433 max 134433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134433 Ave neighs/atom = 1158.91 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 : 1754381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754381 -19.636101 -19.636101 14.062638 -2.7252989 1.281789 43.631424 -19.636101 0 1754400 -19.636997 -19.636997 0.71637682 0.7853182 0.64750769 0.71630458 -19.636997 0 1754500 -19.637151 -19.637151 0.33472782 1.5822674 -0.31137388 -0.26671007 -19.637151 0 1754600 -19.637156 -19.637156 0.036345842 0.084086071 -0.035223482 0.060174938 -19.637156 0 1754700 -19.637156 -19.637156 0.013284301 -0.044829443 0.085236143 -0.00055379713 -19.637156 0 1754800 -19.637156 -19.637156 0.0088732604 0.013128251 0.0015001249 0.011991405 -19.637156 0 1754900 -19.637156 -19.637156 5.6705225e-05 -9.160081e-05 9.7542723e-05 0.00016417376 -19.637156 0 1755000 -19.637156 -19.637156 1.3705719e-06 -4.1308869e-06 -1.3085803e-05 2.1328405e-05 -19.637156 0 1755087 -19.637156 -19.637156 -8.1861076e-10 3.2493882e-07 -4.3707751e-07 1.0968285e-07 -19.637156 0 Loop time of 10.5172 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6361009275 -19.6371558111 -19.6371558111 Force two-norm initial, final = 0.186845 2.38078e-08 Force max component initial, final = 0.183466 5.89426e-09 Final line search alpha, max atom move = 0.5 2.94713e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.221 | 10.221 | 10.221 | 0.0 | 97.19 Neigh | 0.075155 | 0.075155 | 0.075155 | 0.0 | 0.71 Comm | 0.06026 | 0.06026 | 0.06026 | 0.0 | 0.57 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.00 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.01 Other | | 0.1594 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134366 ave 134366 max 134366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134366 Ave neighs/atom = 1158.33 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 : 1755087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755087 -19.62762 -19.62762 11.931811 -2.76759 1.1688571 37.394165 -19.62762 0 1755100 -19.628246 -19.628246 -0.39469404 -0.23956257 -0.55396605 -0.3905535 -19.628246 0 1755200 -19.628395 -19.628395 -0.20012409 0.18892756 -0.27890774 -0.51039209 -19.628395 0 1755300 -19.628399 -19.628399 0.055449893 0.0442866 0.13311563 -0.011052553 -19.628399 0 1755400 -19.628401 -19.628401 -0.016426314 -0.06106394 -0.12912659 0.14091159 -19.628401 0 1755500 -19.628402 -19.628402 -0.033702447 -0.033372127 -0.056973902 -0.010761311 -19.628402 0 1755600 -19.628402 -19.628402 -0.007029017 -0.047329067 0.047561058 -0.021319042 -19.628402 0 1755700 -19.628402 -19.628402 0.00012151976 0.027172625 0.0065352101 -0.033343276 -19.628402 0 1755800 -19.628402 -19.628402 0.00059310994 -0.0025434448 0.0027709544 0.0015518202 -19.628402 0 1755900 -19.628402 -19.628402 -0.0054984873 -0.0037893965 -0.0073978391 -0.0053082265 -19.628402 0 1756000 -19.628402 -19.628402 -0.00011050862 0.00013143279 -9.075261e-05 -0.00037220603 -19.628402 0 1756100 -19.628402 -19.628402 2.7989428e-06 -1.125256e-05 7.2633107e-06 1.2386077e-05 -19.628402 0 1756200 -19.628402 -19.628402 -4.8014133e-07 -3.2974835e-07 -5.5326166e-07 -5.5741397e-07 -19.628402 0 1756300 -19.628402 -19.628402 1.8370816e-09 1.3394896e-09 2.7058873e-09 1.4658678e-09 -19.628402 0 1756309 -19.628402 -19.628402 1.1556387e-09 -2.1452483e-09 1.8977141e-09 3.7144505e-09 -19.628402 0 Loop time of 18.0828 on 1 procs for 1222 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6276202471 -19.6284020723 -19.6284020723 Force two-norm initial, final = 0.160292 2.02129e-11 Force max component initial, final = 0.157311 1.56259e-11 Final line search alpha, max atom move = 1 1.56259e-11 Iterations, force evaluations = 1222 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.655 | 17.655 | 17.655 | 0.0 | 97.63 Neigh | 0.052872 | 0.052872 | 0.052872 | 0.0 | 0.29 Comm | 0.099324 | 0.099324 | 0.099324 | 0.0 | 0.55 Output | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.00 Modify | 0.0013263 | 0.0013263 | 0.0013263 | 0.0 | 0.01 Other | | 0.2738 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134366 ave 134366 max 134366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134366 Ave neighs/atom = 1158.33 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 : 1756309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756309 -19.620695 -19.620695 9.7333008 -2.5742195 0.97491195 30.79921 -19.620695 0 1756400 -19.621225 -19.621225 0.04194186 -0.023293068 0.01490312 0.13421553 -19.621225 0 1756500 -19.621232 -19.621232 -0.020577626 -0.077058875 -0.031113833 0.046439831 -19.621232 0 1756600 -19.621233 -19.621233 -0.010519418 -0.037729306 -0.020657814 0.026828867 -19.621233 0 1756700 -19.621233 -19.621233 0.00017060078 0.00016748243 -0.00081432734 0.0011586473 -19.621233 0 1756800 -19.621233 -19.621233 0.00056726662 5.4402298e-05 -0.0003468597 0.0019942573 -19.621233 0 1756900 -19.621233 -19.621233 -0.00011620385 -0.00019877434 1.5778873e-05 -0.00016561607 -19.621233 0 1757000 -19.621233 -19.621233 0.00015343993 0.00015371868 3.7980587e-05 0.00026862052 -19.621233 0 1757035 -19.621233 -19.621233 7.3697818e-08 4.1963801e-07 -1.7956379e-07 -1.8980769e-08 -19.621233 0 Loop time of 10.8044 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6206945687 -19.6212328025 -19.6212328025 Force two-norm initial, final = 0.132146 3.79559e-08 Force max component initial, final = 0.129619 8.6216e-09 Final line search alpha, max atom move = 0.5 4.3108e-09 Iterations, force evaluations = 726 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.476 | 10.476 | 10.476 | 0.0 | 96.96 Neigh | 0.10243 | 0.10243 | 0.10243 | 0.0 | 0.95 Comm | 0.062755 | 0.062755 | 0.062755 | 0.0 | 0.58 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.01 Other | | 0.1623 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134330 ave 134330 max 134330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134330 Ave neighs/atom = 1158.02 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757035 -19.615279 -19.615279 7.6135248 -2.1664595 0.78990197 24.217132 -19.615279 0 1757100 -19.615611 -19.615611 -0.41540919 -0.21431392 -0.9441383 -0.087775363 -19.615611 0 1757200 -19.615618 -19.615618 -0.088229277 -0.31710359 0.040993921 0.011421837 -19.615618 0 1757300 -19.615618 -19.615618 -0.0079126315 -0.011871016 0.015240461 -0.02710734 -19.615618 0 1757400 -19.615618 -19.615618 0.00012613239 -0.00017804116 -0.00026056662 0.00081700495 -19.615618 0 1757500 -19.615618 -19.615618 -0.0003546928 -0.00025077309 -0.00049548257 -0.00031782275 -19.615618 0 1757522 -19.615618 -19.615618 8.1987359e-05 0.00012341632 5.6454753e-05 6.6091002e-05 -19.615618 0 Loop time of 7.26628 on 1 procs for 487 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6152790999 -19.6156177319 -19.6156177319 Force two-norm initial, final = 0.103977 6.43628e-07 Force max component initial, final = 0.101953 5.19729e-07 Final line search alpha, max atom move = 1 5.19729e-07 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0666 | 7.0666 | 7.0666 | 0.0 | 97.25 Neigh | 0.048437 | 0.048437 | 0.048437 | 0.0 | 0.67 Comm | 0.041094 | 0.041094 | 0.041094 | 0.0 | 0.57 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.01 Other | | 0.1094 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134361 ave 134361 max 134361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134361 Ave neighs/atom = 1158.28 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 : 1757522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757522 -19.611323 -19.611323 5.5328259 -1.6711104 0.57911458 17.690474 -19.611323 0 1757600 -19.611506 -19.611506 0.072723449 -0.13469062 0.48275274 -0.12989178 -19.611506 0 1757700 -19.611509 -19.611509 -0.025258869 0.17914956 -0.12446633 -0.13045984 -19.611509 0 1757800 -19.611509 -19.611509 -0.0082187766 -0.0040774668 -0.018978481 -0.0016003819 -19.611509 0 1757900 -19.611509 -19.611509 -0.0023992681 0.0011771281 -0.0010696068 -0.0073053256 -19.611509 0 1758000 -19.611509 -19.611509 0.0007930386 0.00082743585 0.0014049589 0.00014672106 -19.611509 0 1758100 -19.611509 -19.611509 -0.00055453962 -0.00060653119 -0.00064494075 -0.00041214692 -19.611509 0 1758200 -19.611509 -19.611509 8.2800504e-05 9.5693707e-05 4.0086741e-05 0.00011262106 -19.611509 0 1758228 -19.611509 -19.611509 5.8037988e-09 1.6415974e-07 -1.3939574e-07 -7.3526121e-09 -19.611509 0 Loop time of 10.4742 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6113228644 -19.6115093692 -19.6115093692 Force two-norm initial, final = 0.0760162 2.40283e-08 Force max component initial, final = 0.0744959 6.31789e-09 Final line search alpha, max atom move = 0.5 3.15895e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.227 | 10.227 | 10.227 | 0.0 | 97.64 Neigh | 0.030093 | 0.030093 | 0.030093 | 0.0 | 0.29 Comm | 0.057109 | 0.057109 | 0.057109 | 0.0 | 0.55 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.01 Other | | 0.1586 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134322 ave 134322 max 134322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134322 Ave neighs/atom = 1157.95 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 : 1758228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758228 -19.60878 -19.60878 3.5563883 -1.0796775 0.37966396 11.369178 -19.60878 0 1758300 -19.608857 -19.608857 0.21566922 0.39586108 0.19107664 0.06006994 -19.608857 0 1758400 -19.608859 -19.608859 0.14846454 0.29866884 0.12952013 0.017204654 -19.608859 0 1758500 -19.60886 -19.60886 0.093923247 0.019348013 0.072527248 0.18989448 -19.60886 0 1758600 -19.608862 -19.608862 -0.0045945036 -0.021093765 0.087974378 -0.080664124 -19.608862 0 1758700 -19.608862 -19.608862 -0.0025972375 0.020396944 0.036385082 -0.064573738 -19.608862 0 1758800 -19.608862 -19.608862 -0.00052284877 0.0011510703 -0.0085927875 0.0058731708 -19.608862 0 1758900 -19.608862 -19.608862 0.008986985 0.017843062 -0.0035388735 0.012656766 -19.608862 0 1759000 -19.608862 -19.608862 0.00064127195 0.0011618195 -0.00085166587 0.0016136623 -19.608862 0 1759100 -19.608862 -19.608862 0.00015859448 -0.00088053279 0.00045221322 0.00090410301 -19.608862 0 1759200 -19.608862 -19.608862 0.00039311331 0.00078306872 -0.0011203601 0.0015166314 -19.608862 0 1759300 -19.608862 -19.608862 2.7978484e-05 3.1843237e-05 2.0325424e-05 3.1766793e-05 -19.608862 0 1759342 -19.608862 -19.608862 -3.5628755e-07 -6.0676205e-07 -2.4020256e-07 -2.2189804e-07 -19.608862 0 Loop time of 16.4497 on 1 procs for 1114 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6087800739 -19.6088620958 -19.6088620958 Force two-norm initial, final = 0.0488953 6.63279e-09 Force max component initial, final = 0.0478862 2.556e-09 Final line search alpha, max atom move = 0.5 1.278e-09 Iterations, force evaluations = 1114 2225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.083 | 16.083 | 16.083 | 0.0 | 97.77 Neigh | 0.026266 | 0.026266 | 0.026266 | 0.0 | 0.16 Comm | 0.089213 | 0.089213 | 0.089213 | 0.0 | 0.54 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.00 Modify | 0.0012374 | 0.0012374 | 0.0012374 | 0.0 | 0.01 Other | | 0.2499 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134309 ave 134309 max 134309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134309 Ave neighs/atom = 1157.84 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 : 1759342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759342 -19.60762 -19.60762 1.6270241 -0.5012944 0.16180407 5.2205627 -19.60762 0 1759400 -19.607642 -19.607642 -0.0024438002 -0.0030509778 -0.012928004 0.0086475811 -19.607642 0 1759500 -19.607643 -19.607643 -0.019309728 -0.012496985 -0.010851493 -0.034580707 -19.607643 0 1759600 -19.607643 -19.607643 0.015579231 0.02020838 0.022643907 0.0038854061 -19.607643 0 1759700 -19.607643 -19.607643 -0.00037438523 0.00041295216 -0.00064135589 -0.00089475198 -19.607643 0 1759800 -19.607643 -19.607643 0.0015967624 -0.00049544306 0.0023057111 0.0029800192 -19.607643 0 1759900 -19.607643 -19.607643 -0.0001988783 -7.7034611e-05 -0.00014474708 -0.00037485322 -19.607643 0 1760000 -19.607643 -19.607643 3.4799308e-05 -4.0760847e-05 1.3792663e-05 0.00013136611 -19.607643 0 1760100 -19.607643 -19.607643 -2.5548901e-05 -9.1912021e-05 -3.3333075e-05 4.8598392e-05 -19.607643 0 1760198 -19.607643 -19.607643 -1.2010403e-06 1.8509483e-05 -7.1203038e-06 -1.49923e-05 -19.607643 0 Loop time of 12.6265 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6076199698 -19.6076427334 -19.6076427334 Force two-norm initial, final = 0.0225574 1.0627e-07 Force max component initial, final = 0.0219915 7.79761e-08 Final line search alpha, max atom move = 1 7.79761e-08 Iterations, force evaluations = 856 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.345 | 12.345 | 12.345 | 0.0 | 97.77 Neigh | 0.018991 | 0.018991 | 0.018991 | 0.0 | 0.15 Comm | 0.068635 | 0.068635 | 0.068635 | 0.0 | 0.54 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.01 Other | | 0.1921 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134293 ave 134293 max 134293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134293 Ave neighs/atom = 1157.7 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 : 1760198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760198 -19.607827 -19.607827 -0.22928564 0.10814134 -0.038303335 -0.75769493 -19.607827 0 1760200 -19.607827 -19.607827 -0.63975692 -1.2179811 -0.95096811 0.24967849 -19.607827 0 1760300 -19.607834 -19.607834 -0.025498912 -0.0070472231 0.017049343 -0.086498856 -19.607834 0 1760400 -19.607834 -19.607834 -0.024452482 -0.038276566 -0.063947969 0.02886709 -19.607834 0 1760500 -19.607834 -19.607834 -0.0031094252 0.0055028752 -0.012337285 -0.0024938653 -19.607834 0 1760600 -19.607834 -19.607834 -0.0084461365 -0.015940031 -0.0046279289 -0.0047704493 -19.607834 0 1760700 -19.607834 -19.607834 -0.0019478555 0.0012308814 0.0062859644 -0.013360412 -19.607834 0 1760800 -19.607834 -19.607834 0.0082008132 0.0070870575 0.0093019469 0.0082134354 -19.607834 0 1760900 -19.607834 -19.607834 0.00033985027 0.0010712891 -0.00023933134 0.00018759308 -19.607834 0 1761000 -19.607834 -19.607834 0.00025810163 0.00026054504 0.00030970994 0.00020404993 -19.607834 0 1761044 -19.607834 -19.607834 0.00011597571 0.00018919543 0.00026189218 -0.00010316048 -19.607834 0 Loop time of 12.4495 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6078268981 -19.6078339251 -19.6078339251 Force two-norm initial, final = 0.00406019 1.4294e-06 Force max component initial, final = 0.00319197 1.10328e-06 Final line search alpha, max atom move = 1 1.10328e-06 Iterations, force evaluations = 846 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.192 | 12.192 | 12.192 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066451 | 0.066451 | 0.066451 | 0.0 | 0.53 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.01 Other | | 0.1898 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134317 ave 134317 max 134317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134317 Ave neighs/atom = 1157.91 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 : 1761044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761044 -19.609405 -19.609405 -2.0823815 0.63951878 -0.24417127 -6.642492 -19.609405 0 1761100 -19.609437 -19.609437 -0.083162396 -0.15542616 0.0099800585 -0.10404109 -19.609437 0 1761200 -19.609438 -19.609438 -0.038675268 -0.023972194 -0.075013045 -0.017040566 -19.609438 0 1761300 -19.609438 -19.609438 -0.027894406 -0.01616117 -0.034439839 -0.033082211 -19.609438 0 1761400 -19.609438 -19.609438 -0.011112829 -0.17087002 -0.36937113 0.50690266 -19.609438 0 1761500 -19.609438 -19.609438 -0.016307993 0.00044454417 0.0044574616 -0.053825986 -19.609438 0 1761600 -19.609438 -19.609438 0.010629185 0.025495183 0.031166693 -0.024774321 -19.609438 0 1761700 -19.609438 -19.609438 0.015635431 0.020840747 0.0065967497 0.019468796 -19.609438 0 1761800 -19.609438 -19.609438 -0.012657217 -0.0033578787 -0.033404036 -0.0012097362 -19.609438 0 1761900 -19.609438 -19.609438 -0.00023629665 -0.00035687131 -0.00018079739 -0.00017122124 -19.609438 0 1762000 -19.609438 -19.609438 -3.676703e-06 -1.1817874e-05 -3.9952841e-06 4.7830486e-06 -19.609438 0 1762100 -19.609438 -19.609438 -1.921271e-09 4.1334336e-07 -4.072177e-07 -1.1889471e-08 -19.609438 0 1762101 -19.609438 -19.609438 -1.921271e-09 4.1334336e-07 -4.072177e-07 -1.1889471e-08 -19.609438 0 Loop time of 15.6276 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6094049182 -19.6094384816 -19.6094384816 Force two-norm initial, final = 0.0286266 5.82903e-09 Force max component initial, final = 0.0279829 1.74114e-09 Final line search alpha, max atom move = 0.5 8.7057e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.287 | 15.287 | 15.287 | 0.0 | 97.82 Neigh | 0.018781 | 0.018781 | 0.018781 | 0.0 | 0.12 Comm | 0.084173 | 0.084173 | 0.084173 | 0.0 | 0.54 Output | 0.00044346 | 0.00044346 | 0.00044346 | 0.0 | 0.00 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.01 Other | | 0.2362 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134308 ave 134308 max 134308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134308 Ave neighs/atom = 1157.83 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 : 1762101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762101 -19.612377 -19.612377 -3.8354843 1.1925297 -0.42720242 -12.27178 -19.612377 0 1762200 -19.612477 -19.612477 -0.053482117 0.3198522 -0.071148313 -0.40915024 -19.612477 0 1762300 -19.612477 -19.612477 0.049497777 0.076542245 0.044596127 0.027354957 -19.612477 0 1762400 -19.612477 -19.612477 0.061774064 0.14708311 0.047751192 -0.0095121064 -19.612477 0 1762500 -19.612478 -19.612478 -0.0016419516 -0.012946754 -0.0010811451 0.0091020444 -19.612478 0 1762600 -19.612478 -19.612478 -6.1296118e-05 1.0911638e-05 -0.00011018578 -8.4614209e-05 -19.612478 0 1762692 -19.612478 -19.612478 -2.4087594e-07 -2.7375843e-07 1.9994906e-08 -4.6886429e-07 -19.612478 0 Loop time of 8.76768 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6123765109 -19.612477567 -19.612477567 Force two-norm initial, final = 0.0527701 6.85999e-09 Force max component initial, final = 0.0516932 1.97502e-09 Final line search alpha, max atom move = 1 1.97502e-09 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5601 | 8.5601 | 8.5601 | 0.0 | 97.63 Neigh | 0.02622 | 0.02622 | 0.02622 | 0.0 | 0.30 Comm | 0.048314 | 0.048314 | 0.048314 | 0.0 | 0.55 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.01 Other | | 0.1322 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134296 ave 134296 max 134296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134296 Ave neighs/atom = 1157.72 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 : 1762692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762692 -19.616778 -19.616778 -5.5806952 1.6434681 -0.57552259 -17.810031 -19.616778 0 1762700 -19.616919 -19.616919 1.1768225 -2.2788484 0.25246598 5.5568498 -19.616919 0 1762800 -19.616983 -19.616983 0.18371611 -0.30475699 -0.029007196 0.88491253 -19.616983 0 1762900 -19.616987 -19.616987 0.23488348 0.45105095 0.1443642 0.10923528 -19.616987 0 1763000 -19.616987 -19.616987 -0.030669457 -0.21919547 0.023160647 0.10402645 -19.616987 0 1763100 -19.616988 -19.616988 0.018943122 0.041645089 0.025827355 -0.010643076 -19.616988 0 1763200 -19.616988 -19.616988 -0.017017573 -0.014843622 0.0016137867 -0.037822882 -19.616988 0 1763300 -19.616988 -19.616988 -0.011859942 -0.0031201261 -0.027992249 -0.0044674512 -19.616988 0 1763400 -19.616988 -19.616988 0.0007552635 -0.0010671499 0.0028109069 0.00052203349 -19.616988 0 1763500 -19.616988 -19.616988 0.00016281693 0.00097282483 0.00079754891 -0.0012819229 -19.616988 0 1763600 -19.616988 -19.616988 4.372196e-05 0.00017876056 -7.5375119e-05 2.7780438e-05 -19.616988 0 1763658 -19.616988 -19.616988 2.4125461e-05 0.00010235032 -2.4711634e-05 -5.2623017e-06 -19.616988 0 Loop time of 14.3119 on 1 procs for 966 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6167782733 -19.6169879829 -19.6169879829 Force two-norm initial, final = 0.0765037 4.49843e-07 Force max component initial, final = 0.075011 4.30968e-07 Final line search alpha, max atom move = 1 4.30968e-07 Iterations, force evaluations = 966 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.965 | 13.965 | 13.965 | 0.0 | 97.58 Neigh | 0.049112 | 0.049112 | 0.049112 | 0.0 | 0.34 Comm | 0.078877 | 0.078877 | 0.078877 | 0.0 | 0.55 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.00 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.01 Other | | 0.217 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134381 ave 134381 max 134381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134381 Ave neighs/atom = 1158.46 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 : 1763658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763658 -19.622659 -19.622659 -7.333499 1.9875923 -0.76086507 -23.227224 -19.622659 0 1763700 -19.622977 -19.622977 1.7387467 0.82019875 1.6859724 2.710069 -19.622977 0 1763800 -19.623017 -19.623017 -0.11007213 -0.085803939 -0.13113451 -0.11327795 -19.623017 0 1763900 -19.623018 -19.623018 0.046816331 0.06791308 -0.020869775 0.09340569 -19.623018 0 1764000 -19.623018 -19.623018 0.02606565 0.037100482 0.035748784 0.0053476852 -19.623018 0 1764100 -19.623018 -19.623018 0.027608634 0.0062166123 0.022160695 0.054448594 -19.623018 0 1764200 -19.623018 -19.623018 0.0029705201 -0.014567346 0.0023023936 0.021176513 -19.623018 0 1764300 -19.623018 -19.623018 -4.3154872e-05 -1.6090225e-05 -0.00053370066 0.00042032627 -19.623018 0 1764364 -19.623018 -19.623018 6.0185407e-08 -1.4623265e-07 3.4345563e-07 -1.6666756e-08 -19.623018 0 Loop time of 10.512 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6226590586 -19.6230179241 -19.6230179241 Force two-norm initial, final = 0.0996906 3.10009e-07 Force max component initial, final = 0.0978051 7.93533e-08 Final line search alpha, max atom move = 0.5 3.96766e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.189 | 10.189 | 10.189 | 0.0 | 96.93 Neigh | 0.10145 | 0.10145 | 0.10145 | 0.0 | 0.97 Comm | 0.061216 | 0.061216 | 0.061216 | 0.0 | 0.58 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.00080514 | 0.00080514 | 0.00080514 | 0.0 | 0.01 Other | | 0.159 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134401 ave 134401 max 134401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134401 Ave neighs/atom = 1158.63 Neighbor list builds = 54 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764364 -19.630067 -19.630067 -9.0299923 2.2383836 -0.91559728 -28.412763 -19.630067 0 1764400 -19.630574 -19.630574 -0.89280258 -3.2663267 0.73339151 -0.14547253 -19.630574 0 1764500 -19.630612 -19.630612 -0.015752603 -0.030808896 -0.0218133 0.0053643866 -19.630612 0 1764600 -19.630613 -19.630613 0.029462991 0.027075958 0.033003038 0.028309978 -19.630613 0 1764700 -19.630613 -19.630613 0.0053377011 0.0014666706 0.00031536233 0.01423107 -19.630613 0 1764800 -19.630613 -19.630613 0.026717752 0.018685415 0.056504961 0.0049628789 -19.630613 0 1764900 -19.630613 -19.630613 9.8535305e-05 0.0001436146 -7.2435208e-05 0.00022442652 -19.630613 0 1765000 -19.630613 -19.630613 -0.00015885806 -6.8237994e-05 -0.00024205756 -0.00016627864 -19.630613 0 1765070 -19.630613 -19.630613 -1.1794424e-08 2.2168499e-08 -4.5256831e-08 -1.2294939e-08 -19.630613 0 Loop time of 10.5063 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6300669244 -19.6306128301 -19.6306128301 Force two-norm initial, final = 0.121861 2.4179e-08 Force max component initial, final = 0.119606 5.13127e-09 Final line search alpha, max atom move = 0.5 2.56563e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.219 | 10.219 | 10.219 | 0.0 | 97.26 Neigh | 0.068133 | 0.068133 | 0.068133 | 0.0 | 0.65 Comm | 0.059368 | 0.059368 | 0.059368 | 0.0 | 0.57 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.01 Other | | 0.1591 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134407 ave 134407 max 134407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134407 Ave neighs/atom = 1158.68 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 : 1765070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765070 -19.63903 -19.63903 -10.713449 2.2754784 -1.0291392 -33.386686 -19.63903 0 1765100 -19.639717 -19.639717 -0.20334083 0.036575397 -0.33327154 -0.31332636 -19.639717 0 1765200 -19.639791 -19.639791 0.056622677 0.028882001 0.049597283 0.091388748 -19.639791 0 1765300 -19.639794 -19.639794 0.061427564 0.041769526 0.057099161 0.085414005 -19.639794 0 1765400 -19.639794 -19.639794 0.052638684 0.12003918 0.11858145 -0.080704582 -19.639794 0 1765500 -19.639794 -19.639794 0.00070388842 0.00061499431 0.00084900837 0.00064766259 -19.639794 0 1765554 -19.639794 -19.639794 -7.5621143e-05 -7.1437371e-05 -0.00015093634 -4.4897143e-06 -19.639794 0 Loop time of 7.24239 on 1 procs for 484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6390297671 -19.6397944691 -19.6397944691 Force two-norm initial, final = 0.14305 1.00249e-06 Force max component initial, final = 0.140494 6.34917e-07 Final line search alpha, max atom move = 0.5 3.17458e-07 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9983 | 6.9983 | 6.9983 | 0.0 | 96.63 Neigh | 0.09102 | 0.09102 | 0.09102 | 0.0 | 1.26 Comm | 0.043169 | 0.043169 | 0.043169 | 0.0 | 0.60 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.01 Other | | 0.1092 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134431 ave 134431 max 134431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134431 Ave neighs/atom = 1158.89 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 : 1765554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765554 -19.649517 -19.649517 -12.231605 2.1127862 -1.0959382 -37.711662 -19.649517 0 1765600 -19.650473 -19.650473 -0.25061025 -0.14816256 -0.033349821 -0.57031837 -19.650473 0 1765700 -19.650513 -19.650513 -0.11433028 -0.50233222 -0.53952112 0.69886251 -19.650513 0 1765800 -19.650514 -19.650514 -0.023107021 0.042967494 -0.04287658 -0.069411978 -19.650514 0 1765900 -19.650515 -19.650515 -0.0072473324 0.027427828 0.013069433 -0.062239258 -19.650515 0 1766000 -19.650515 -19.650515 -0.011859722 -0.010299722 -0.011423022 -0.013856422 -19.650515 0 1766100 -19.650515 -19.650515 -0.0030691064 -0.0012562276 -0.0044928142 -0.0034582774 -19.650515 0 1766200 -19.650515 -19.650515 -0.001491816 -0.0017641058 -0.0013745507 -0.0013367915 -19.650515 0 1766300 -19.650515 -19.650515 -0.00056497421 -0.00093991147 0.00039810954 -0.0011531207 -19.650515 0 1766391 -19.650515 -19.650515 5.6999498e-07 6.0981317e-07 1.4573039e-05 -1.3472867e-05 -19.650515 0 Loop time of 12.4825 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6495170949 -19.6505145934 -19.6505145934 Force two-norm initial, final = 0.161439 1.21228e-07 Force max component initial, final = 0.158627 6.12734e-08 Final line search alpha, max atom move = 1 6.12734e-08 Iterations, force evaluations = 837 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.113 | 12.113 | 12.113 | 0.0 | 97.04 Neigh | 0.10784 | 0.10784 | 0.10784 | 0.0 | 0.86 Comm | 0.072129 | 0.072129 | 0.072129 | 0.0 | 0.58 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.01 Other | | 0.1886 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134477 ave 134477 max 134477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134477 Ave neighs/atom = 1159.28 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766391 -19.66138 -19.66138 -13.521893 1.6725221 -1.0528368 -41.185363 -19.66138 0 1766400 -19.6622 -19.6622 4.8414397 9.7674797 10.859512 -6.1026727 -19.6622 0 1766500 -19.662583 -19.662583 0.019481285 0.30709947 -0.455869 0.20721339 -19.662583 0 1766600 -19.662592 -19.662592 0.029906232 0.021281768 -0.041286928 0.10972386 -19.662592 0 1766700 -19.662592 -19.662592 -0.014136801 -0.0052560223 -0.021181691 -0.01597269 -19.662592 0 1766800 -19.662592 -19.662592 -0.0059677475 -0.017069937 -0.014053085 0.013219779 -19.662592 0 1766900 -19.662592 -19.662592 -0.0018395615 0.0089765813 -0.014380225 -0.00011504049 -19.662592 0 1767000 -19.662592 -19.662592 -0.0016700703 0.004400493 0.007443416 -0.01685412 -19.662592 0 1767100 -19.662592 -19.662592 0.0016648875 0.0031165856 0.0029786337 -0.0011005568 -19.662592 0 1767200 -19.662592 -19.662592 -5.3797321e-07 -3.0840977e-07 -6.9737257e-07 -6.0813729e-07 -19.662592 0 1767293 -19.662592 -19.662592 2.112365e-08 4.5276144e-08 -1.5231638e-08 3.3326444e-08 -19.662592 0 Loop time of 13.4893 on 1 procs for 902 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6613797975 -19.6625924639 -19.6625924639 Force two-norm initial, final = 0.176141 2.45602e-10 Force max component initial, final = 0.173158 1.90242e-10 Final line search alpha, max atom move = 1 1.90242e-10 Iterations, force evaluations = 902 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.109 | 13.109 | 13.109 | 0.0 | 97.18 Neigh | 0.098974 | 0.098974 | 0.098974 | 0.0 | 0.73 Comm | 0.076482 | 0.076482 | 0.076482 | 0.0 | 0.57 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.00 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.01 Other | | 0.2032 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134562 ave 134562 max 134562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134562 Ave neighs/atom = 1160.02 Neighbor list builds = 53 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767293 -19.67425 -19.67425 -14.302727 0.9814743 -0.83300588 -43.05665 -19.67425 0 1767300 -19.67515 -19.67515 -1.5011209 -1.5754568 -1.6713842 -1.2565216 -19.67515 0 1767400 -19.675599 -19.675599 1.0266176 0.9918417 1.2964435 0.79156778 -19.675599 0 1767500 -19.675602 -19.675602 0.078295176 0.034644598 0.13071091 0.069530017 -19.675602 0 1767600 -19.675602 -19.675602 0.10254231 0.11362524 0.057652309 0.13634937 -19.675602 0 1767700 -19.675602 -19.675602 0.024325018 0.01792443 0.030834665 0.024215959 -19.675602 0 1767800 -19.675602 -19.675602 -0.00041201919 -0.00052042376 -0.00034310779 -0.00037252601 -19.675602 0 1767851 -19.675602 -19.675602 -3.1037093e-05 -6.7355488e-05 -5.7149302e-05 3.1393511e-05 -19.675602 0 Loop time of 8.40381 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6742497843 -19.6756020781 -19.6756020781 Force two-norm initial, final = 0.184002 6.07088e-07 Force max component initial, final = 0.180933 2.82863e-07 Final line search alpha, max atom move = 1 2.82863e-07 Iterations, force evaluations = 558 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1344 | 8.1344 | 8.1344 | 0.0 | 96.79 Neigh | 0.093476 | 0.093476 | 0.093476 | 0.0 | 1.11 Comm | 0.049435 | 0.049435 | 0.049435 | 0.0 | 0.59 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.01 Other | | 0.1256 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134672 ave 134672 max 134672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134672 Ave neighs/atom = 1160.97 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767851 -19.687403 -19.687403 -14.33078 -0.15190335 -0.36242717 -42.478009 -19.687403 0 1767900 -19.688644 -19.688644 -0.17442379 -0.33971841 -3.0127495 2.8291966 -19.688644 0 1768000 -19.688739 -19.688739 0.0066631097 0.14346175 -0.11239602 -0.011076406 -19.688739 0 1768100 -19.68874 -19.68874 0.0039603938 -0.030075532 0.016794807 0.025161907 -19.68874 0 1768200 -19.68874 -19.68874 0.017097611 -0.071975806 -0.024317915 0.14758655 -19.68874 0 1768300 -19.68874 -19.68874 -0.020673469 -0.024002721 -0.020499744 -0.017517941 -19.68874 0 1768400 -19.68874 -19.68874 -0.00050871227 -0.00073446771 -8.6939053e-05 -0.00070473004 -19.68874 0 1768500 -19.68874 -19.68874 0.0001040909 0.00027302918 4.2968672e-05 -3.7251372e-06 -19.68874 0 1768600 -19.68874 -19.68874 0.00021740296 -0.000737579 0.00051617496 0.00087361294 -19.68874 0 1768700 -19.68874 -19.68874 -1.5630975e-05 -1.0580688e-05 1.5289016e-05 -5.1601254e-05 -19.68874 0 1768800 -19.68874 -19.68874 1.205837e-07 5.0598647e-07 -4.1560155e-07 2.7136617e-07 -19.68874 0 1768900 -19.68874 -19.68874 1.1361074e-09 -1.1743112e-07 1.6696866e-07 -4.6129214e-08 -19.68874 0 1769000 -19.68874 -19.68874 -7.8406335e-10 -7.2016087e-09 4.0733935e-09 7.7602512e-10 -19.68874 0 1769033 -19.68874 -19.68874 -4.3429946e-09 -4.810777e-09 -6.8334974e-09 -1.3847094e-09 -19.68874 0 Loop time of 17.6472 on 1 procs for 1182 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6874030123 -19.6887401563 -19.6887401563 Force two-norm initial, final = 0.181447 3.55873e-11 Force max component initial, final = 0.178408 2.86877e-11 Final line search alpha, max atom move = 1 2.86877e-11 Iterations, force evaluations = 1182 2361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.151 | 17.151 | 17.151 | 0.0 | 97.19 Neigh | 0.12896 | 0.12896 | 0.12896 | 0.0 | 0.73 Comm | 0.1002 | 0.1002 | 0.1002 | 0.0 | 0.57 Output | 0.00050259 | 0.00050259 | 0.00050259 | 0.0 | 0.00 Modify | 0.0012794 | 0.0012794 | 0.0012794 | 0.0 | 0.01 Other | | 0.2657 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134727 ave 134727 max 134727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134727 Ave neighs/atom = 1161.44 Neighbor list builds = 69 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769033 -19.699634 -19.699634 -13.105873 -1.5970499 0.51636525 -38.236934 -19.699634 0 1769100 -19.700698 -19.700698 2.4582639 4.1939332 1.5649125 1.6159459 -19.700698 0 1769200 -19.700731 -19.700731 0.14297789 0.34404257 -0.0078456395 0.092736749 -19.700731 0 1769300 -19.700733 -19.700733 0.057760408 0.063916004 0.087361989 0.022003233 -19.700733 0 1769400 -19.700733 -19.700733 0.015859418 -0.003291658 0.01049145 0.040378461 -19.700733 0 1769500 -19.700733 -19.700733 -0.10789945 -0.1096988 -0.085483574 -0.12851597 -19.700733 0 1769600 -19.700733 -19.700733 0.002782358 0.0047405002 0.004402784 -0.00079621008 -19.700733 0 1769700 -19.700733 -19.700733 -0.00032392812 -0.00051731331 -0.0009652664 0.00051079534 -19.700733 0 1769800 -19.700733 -19.700733 -0.0001333328 -0.00011197145 -0.00040297497 0.00011494802 -19.700733 0 1769900 -19.700733 -19.700733 -0.00010658493 -0.00014576936 5.6253813e-05 -0.00023023925 -19.700733 0 1770000 -19.700733 -19.700733 1.9435571e-06 2.0508302e-06 2.9680458e-06 8.1179534e-07 -19.700733 0 1770100 -19.700733 -19.700733 -1.6439574e-07 -7.3072737e-07 6.2886142e-07 -3.9132127e-07 -19.700733 0 1770148 -19.700733 -19.700733 -8.3213811e-09 -3.9844156e-08 9.5725829e-09 5.3074299e-09 -19.700733 0 Loop time of 16.6179 on 1 procs for 1115 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 = -19.6996338521 -19.7007330602 -19.7007330602 Force two-norm initial, final = 0.163488 2.20871e-10 Force max component initial, final = 0.160515 1.67171e-10 Final line search alpha, max atom move = 0.5 8.35855e-11 Iterations, force evaluations = 1115 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.166 | 16.166 | 16.166 | 0.0 | 97.28 Neigh | 0.10656 | 0.10656 | 0.10656 | 0.0 | 0.64 Comm | 0.093541 | 0.093541 | 0.093541 | 0.0 | 0.56 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.0012143 | 0.0012143 | 0.0012143 | 0.0 | 0.01 Other | | 0.2499 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134711 ave 134711 max 134711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134711 Ave neighs/atom = 1161.3 Neighbor list builds = 57 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770148 -19.709282 -19.709282 -10.209111 -3.2114122 1.8631145 -29.279036 -19.709282 0 1770200 -19.709922 -19.709922 0.13075512 0.17580224 0.1681449 0.048318226 -19.709922 0 1770300 -19.709941 -19.709941 -0.20747716 0.18265169 0.62039793 -1.4254811 -19.709941 0 1770400 -19.709949 -19.709949 -0.73211028 -0.6097267 -0.7631439 -0.82346025 -19.709949 0 1770500 -19.70995 -19.70995 0.26831042 0.02848815 0.65086116 0.12558195 -19.70995 0 1770600 -19.70995 -19.70995 -0.055873161 -0.063953436 -0.018843525 -0.084822522 -19.70995 0 1770700 -19.70995 -19.70995 4.1076927e-05 0.001050215 -0.00015358321 -0.00077340103 -19.70995 0 1770800 -19.70995 -19.70995 0.00060290192 0.00069162053 0.0003584846 0.00075860064 -19.70995 0 1770854 -19.70995 -19.70995 -4.19007e-07 1.5084021e-06 -3.1488433e-06 3.8342027e-07 -19.70995 0 Loop time of 10.5317 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7092819112 -19.7099497578 -19.7099497578 Force two-norm initial, final = 0.126122 3.26664e-07 Force max component initial, final = 0.122856 7.92264e-08 Final line search alpha, max atom move = 0.5 3.96132e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.237 | 10.237 | 10.237 | 0.0 | 97.21 Neigh | 0.07583 | 0.07583 | 0.07583 | 0.0 | 0.72 Comm | 0.059552 | 0.059552 | 0.059552 | 0.0 | 0.57 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.01 Other | | 0.1578 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134856 ave 134856 max 134856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134856 Ave neighs/atom = 1162.55 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 : 1770854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770854 -19.714653 -19.714653 -5.6383358 -4.8091732 3.6119897 -15.717824 -19.714653 0 1770900 -19.714876 -19.714876 -0.66492159 0.46785228 -4.3436853 1.8810683 -19.714876 0 1771000 -19.714886 -19.714886 0.0079492602 0.31984276 -0.59585636 0.29986138 -19.714886 0 1771100 -19.714888 -19.714888 0.079951089 -0.11278473 0.27395227 0.078685731 -19.714888 0 1771200 -19.71489 -19.71489 -0.17204406 0.081530185 -0.4639859 -0.13367646 -19.71489 0 1771300 -19.714893 -19.714893 -0.029891437 -0.026273685 -0.030990884 -0.032409743 -19.714893 0 1771400 -19.714893 -19.714893 -0.0035224485 -0.0048704638 -0.00376456 -0.0019323217 -19.714893 0 1771500 -19.714893 -19.714893 0.00065372788 -0.0014687294 -0.00032614216 0.0037560552 -19.714893 0 1771600 -19.714893 -19.714893 -0.0015297329 -0.0025023107 -0.0019345422 -0.00015234585 -19.714893 0 1771700 -19.714893 -19.714893 2.1342247e-05 3.0915176e-05 3.4339301e-05 -1.2277361e-06 -19.714893 0 1771800 -19.714893 -19.714893 -2.0837062e-06 -1.2741607e-05 -1.6623307e-05 2.3113795e-05 -19.714893 0 1771900 -19.714893 -19.714893 -3.7763032e-07 8.1931174e-08 -1.2129691e-07 -1.0935252e-06 -19.714893 0 1772000 -19.714893 -19.714893 -4.3728443e-09 -3.4113561e-08 -3.8443442e-08 5.943847e-08 -19.714893 0 1772100 -19.714893 -19.714893 3.2236845e-09 5.2291997e-09 5.6803846e-09 -1.238531e-09 -19.714893 0 1772200 -19.714893 -19.714893 -9.6215008e-10 -8.9097747e-10 -8.4028405e-10 -1.1551887e-09 -19.714893 0 1772245 -19.714893 -19.714893 -3.0700855e-11 7.0399372e-11 8.0550226e-11 -2.4305216e-10 -19.714893 0 Loop time of 20.7053 on 1 procs for 1391 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.714653259 -19.7148928899 -19.7148928899 Force two-norm initial, final = 0.0720682 1.38085e-12 Force max component initial, final = 0.0659311 1.01956e-12 Final line search alpha, max atom move = 1 1.01956e-12 Iterations, force evaluations = 1391 2778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.219 | 20.219 | 20.219 | 0.0 | 97.65 Neigh | 0.059705 | 0.059705 | 0.059705 | 0.0 | 0.29 Comm | 0.11323 | 0.11323 | 0.11323 | 0.0 | 0.55 Output | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.00 Modify | 0.0014198 | 0.0014198 | 0.0014198 | 0.0 | 0.01 Other | | 0.3111 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134906 ave 134906 max 134906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134906 Ave neighs/atom = 1162.98 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 : 1772245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772245 -19.71485 -19.71485 -0.075145935 -6.0561204 5.3850793 0.4456033 -19.71485 0 1772300 -19.714912 -19.714912 0.0782382 -0.16869169 0.34681818 0.056588106 -19.714912 0 1772400 -19.714915 -19.714915 -0.04595061 -0.034996036 -0.051730545 -0.051125249 -19.714915 0 1772500 -19.714915 -19.714915 0.11067879 0.15050315 0.10896822 0.072565003 -19.714915 0 1772600 -19.714915 -19.714915 0.096313809 0.076691057 0.059418043 0.15283233 -19.714915 0 1772700 -19.714915 -19.714915 0.00073832813 0.00051969782 0.00039200544 0.0013032811 -19.714915 0 1772800 -19.714915 -19.714915 0.0049603294 0.0072797774 0.0052676641 0.0023335468 -19.714915 0 1772900 -19.714915 -19.714915 0.00011595036 5.8088119e-05 0.0001566362 0.00013312677 -19.714915 0 1773000 -19.714915 -19.714915 -1.5138663e-05 -6.9271728e-06 -2.1430898e-05 -1.7057919e-05 -19.714915 0 1773049 -19.714915 -19.714915 -4.7620679e-07 -4.0551094e-06 -1.4054341e-06 4.0319231e-06 -19.714915 0 Loop time of 11.9289 on 1 procs for 804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7148504706 -19.7149151958 -19.7149151958 Force two-norm initial, final = 0.0348948 3.49663e-08 Force max component initial, final = 0.0253991 1.70089e-08 Final line search alpha, max atom move = 1 1.70089e-08 Iterations, force evaluations = 804 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.665 | 11.665 | 11.665 | 0.0 | 97.79 Neigh | 0.018634 | 0.018634 | 0.018634 | 0.0 | 0.16 Comm | 0.064142 | 0.064142 | 0.064142 | 0.0 | 0.54 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.01 Other | | 0.1796 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134879 ave 134879 max 134879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134879 Ave neighs/atom = 1162.75 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 : 1773049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773049 -19.710376 -19.710376 5.1834733 -6.7010544 6.7436351 15.507839 -19.710376 0 1773100 -19.710567 -19.710567 1.5274279 1.4728112 2.4586878 0.65078473 -19.710567 0 1773200 -19.710572 -19.710572 -0.017553776 -0.068940767 -0.027612101 0.043891542 -19.710572 0 1773300 -19.710573 -19.710573 0.05806738 0.20186637 0.085188745 -0.11285298 -19.710573 0 1773400 -19.710573 -19.710573 0.06055924 0.0070345653 0.017999401 0.15664375 -19.710573 0 1773500 -19.710574 -19.710574 -0.023171915 -0.010580416 0.00056424773 -0.059499578 -19.710574 0 1773600 -19.710574 -19.710574 0.0029871407 -0.0021467883 0.0021671719 0.0089410384 -19.710574 0 1773700 -19.710574 -19.710574 -0.0093598134 -0.0095605695 0.0011878065 -0.019706677 -19.710574 0 1773800 -19.710574 -19.710574 -4.7196028e-05 0.00013490755 -4.6596665e-05 -0.00022989897 -19.710574 0 1773845 -19.710574 -19.710574 2.4698729e-05 2.7009292e-05 1.4664944e-05 3.2421951e-05 -19.710574 0 Loop time of 11.8208 on 1 procs for 796 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7103755606 -19.7105744385 -19.7105744385 Force two-norm initial, final = 0.0775677 2.32867e-07 Force max component initial, final = 0.0650389 1.35969e-07 Final line search alpha, max atom move = 1 1.35969e-07 Iterations, force evaluations = 796 1589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.535 | 11.535 | 11.535 | 0.0 | 97.58 Neigh | 0.041102 | 0.041102 | 0.041102 | 0.0 | 0.35 Comm | 0.064984 | 0.064984 | 0.064984 | 0.0 | 0.55 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.00 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.01 Other | | 0.179 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134855 ave 134855 max 134855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134855 Ave neighs/atom = 1162.54 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 : 1773845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773845 -19.702826 -19.702826 8.9961201 -6.8399327 7.4185087 26.409784 -19.702826 0 1773900 -19.703266 -19.703266 0.0027467643 0.41950318 -0.040555416 -0.37070747 -19.703266 0 1774000 -19.703282 -19.703282 0.1637503 0.26096974 0.096690902 0.13359026 -19.703282 0 1774100 -19.703283 -19.703283 0.0030014767 0.023415565 -0.0053200758 -0.0090910591 -19.703283 0 1774200 -19.703283 -19.703283 0.00065421358 -0.0011289084 -0.00017605573 0.0032676049 -19.703283 0 1774300 -19.703283 -19.703283 -0.00022048183 0.00059790851 -0.00013523219 -0.0011241218 -19.703283 0 1774370 -19.703283 -19.703283 -1.8694835e-05 -3.4773764e-05 2.0407037e-05 -4.1717778e-05 -19.703283 0 Loop time of 7.82534 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7028255501 -19.7032829805 -19.7032829805 Force two-norm initial, final = 0.120542 2.76823e-07 Force max component initial, final = 0.110777 1.74976e-07 Final line search alpha, max atom move = 1 1.74976e-07 Iterations, force evaluations = 525 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6112 | 7.6112 | 7.6112 | 0.0 | 97.26 Neigh | 0.052074 | 0.052074 | 0.052074 | 0.0 | 0.67 Comm | 0.044087 | 0.044087 | 0.044087 | 0.0 | 0.56 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.01 Other | | 0.1172 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134783 ave 134783 max 134783 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134783 Ave neighs/atom = 1161.92 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774370 -19.693988 -19.693988 10.951077 -6.4798581 7.3410127 31.992076 -19.693988 0 1774400 -19.694541 -19.694541 -5.0561451 -4.0843114 -5.6499167 -5.4342071 -19.694541 0 1774500 -19.694617 -19.694617 -0.83816351 -0.8758891 -0.83276716 -0.80583428 -19.694617 0 1774600 -19.694621 -19.694621 -0.0059790344 -0.072614617 -0.0022402494 0.056917763 -19.694621 0 1774700 -19.694621 -19.694621 -0.018974941 -0.020850729 -0.031805276 -0.0042688172 -19.694621 0 1774800 -19.694621 -19.694621 0.0085568507 -0.0012721379 -0.0086291685 0.035571858 -19.694621 0 1774900 -19.694621 -19.694621 -0.00020553103 -0.00034803579 -1.314823e-05 -0.00025540908 -19.694621 0 1775000 -19.694621 -19.694621 0.00047514525 -9.3509872e-05 0.0025707177 -0.0010517721 -19.694621 0 1775081 -19.694621 -19.694621 -2.7272476e-08 6.1280398e-08 -3.4244096e-06 3.2813118e-06 -19.694621 0 Loop time of 10.6339 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6939879803 -19.6946207686 -19.6946207686 Force two-norm initial, final = 0.14269 6.9636e-08 Force max component initial, final = 0.134226 1.96394e-08 Final line search alpha, max atom move = 0.5 9.81969e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.284 | 10.284 | 10.284 | 0.0 | 96.71 Neigh | 0.12645 | 0.12645 | 0.12645 | 0.0 | 1.19 Comm | 0.062536 | 0.062536 | 0.062536 | 0.0 | 0.59 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.01 Other | | 0.1599 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134779 ave 134779 max 134779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134779 Ave neighs/atom = 1161.89 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 : 1775081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775081 -19.702098 -19.702098 -9.0062445 -1.4524152 0.26373535 -25.830054 -19.702098 0 1775100 -19.702508 -19.702508 1.2220279 0.639436 1.7164452 1.3102025 -19.702508 0 1775200 -19.702572 -19.702572 -0.24190065 -0.26360008 -0.35669067 -0.10541119 -19.702572 0 1775300 -19.702576 -19.702576 -0.015291996 -0.13471298 0.043299262 0.045537728 -19.702576 0 1775400 -19.702576 -19.702576 -0.091081661 -0.10446699 -0.21868144 0.049903453 -19.702576 0 1775500 -19.702577 -19.702577 -0.0015325909 -0.0027059289 -0.0015319566 -0.00035988727 -19.702577 0 1775600 -19.702577 -19.702577 -0.00046237006 0.00021743888 -0.00040525164 -0.0011992974 -19.702577 0 1775700 -19.702577 -19.702577 0.00029766837 0.00024050639 0.00053959451 0.00011290421 -19.702577 0 1775795 -19.702577 -19.702577 -1.4466341e-06 -1.872729e-06 -1.3285976e-06 -1.1385755e-06 -19.702577 0 Loop time of 10.6435 on 1 procs for 714 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 = -19.7020976655 -19.7025766925 -19.7025766925 Force two-norm initial, final = 0.1105 5.23004e-08 Force max component initial, final = 0.108407 1.15098e-08 Final line search alpha, max atom move = 0.5 5.75489e-09 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.359 | 10.359 | 10.359 | 0.0 | 97.33 Neigh | 0.063709 | 0.063709 | 0.063709 | 0.0 | 0.60 Comm | 0.059655 | 0.059655 | 0.059655 | 0.0 | 0.56 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.01 Other | | 0.1601 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134798 ave 134798 max 134798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134798 Ave neighs/atom = 1162.05 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 : 1775795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775795 -19.693579 -19.693579 10.640503 -6.5717963 7.700978 30.792328 -19.693579 0 1775800 -19.693864 -19.693864 -42.568533 -57.455346 -48.437275 -21.812979 -19.693864 0 1775900 -19.694161 -19.694161 0.63295626 -0.14774358 1.5237265 0.52288586 -19.694161 0 1776000 -19.694166 -19.694166 -0.023862206 -0.0038784952 -0.027283476 -0.040424647 -19.694166 0 1776100 -19.694166 -19.694166 -0.026126372 -0.03577007 -0.01961057 -0.022998476 -19.694166 0 1776200 -19.694166 -19.694166 -0.014790041 0.084683169 0.0029976214 -0.13205092 -19.694166 0 1776300 -19.694166 -19.694166 0.002497174 0.0023941052 0.0027353567 0.0023620602 -19.694166 0 1776400 -19.694166 -19.694166 0.00015300862 0.00016243535 0.00012520229 0.00017138822 -19.694166 0 1776470 -19.694166 -19.694166 -6.4979309e-05 -9.9070017e-05 -9.3750186e-05 -2.1177236e-06 -19.694166 0 Loop time of 10.0724 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6935787252 -19.6941660354 -19.6941660354 Force two-norm initial, final = 0.138217 5.74619e-07 Force max component initial, final = 0.129196 4.15853e-07 Final line search alpha, max atom move = 1 4.15853e-07 Iterations, force evaluations = 675 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7923 | 9.7923 | 9.7923 | 0.0 | 97.22 Neigh | 0.070904 | 0.070904 | 0.070904 | 0.0 | 0.70 Comm | 0.057137 | 0.057137 | 0.057137 | 0.0 | 0.57 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.00 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.01 Other | | 0.151 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134742 ave 134742 max 134742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134742 Ave neighs/atom = 1161.57 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 : 1776470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776470 -19.68573 -19.68573 10.10034 -5.5913569 6.6314774 29.260901 -19.68573 0 1776500 -19.686207 -19.686207 0.28169115 0.32959326 0.31615581 0.19932438 -19.686207 0 1776600 -19.686253 -19.686253 0.02859122 0.16512811 0.064805696 -0.14416015 -19.686253 0 1776700 -19.686254 -19.686254 0.029033808 0.069065033 0.13234318 -0.11430679 -19.686254 0 1776800 -19.686254 -19.686254 0.022710365 0.13835906 0.14469892 -0.21492689 -19.686254 0 1776900 -19.686256 -19.686256 0.0080210682 -0.02580586 0.011264034 0.03860503 -19.686256 0 1777000 -19.686256 -19.686256 0.0019199046 0.026902631 -0.0047005228 -0.016442395 -19.686256 0 1777100 -19.686256 -19.686256 -0.011230588 -0.022318562 -0.0034869919 -0.0078862107 -19.686256 0 1777200 -19.686256 -19.686256 0.0064464178 0.014260988 0.0093839898 -0.0043057244 -19.686256 0 1777300 -19.686256 -19.686256 0.00035618769 3.7867261e-05 0.0010922438 -6.1547988e-05 -19.686256 0 1777400 -19.686256 -19.686256 2.7515947e-05 1.5040909e-06 5.924624e-05 2.179751e-05 -19.686256 0 1777500 -19.686256 -19.686256 2.3651257e-05 -2.3096503e-05 4.4938477e-05 4.9111798e-05 -19.686256 0 1777525 -19.686256 -19.686256 6.9660334e-06 -9.7707413e-06 2.4626652e-05 6.0421897e-06 -19.686256 0 Loop time of 15.6853 on 1 procs for 1055 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 = -19.6857301662 -19.6862556538 -19.6862556538 Force two-norm initial, final = 0.130185 1.38344e-07 Force max component initial, final = 0.122808 1.03382e-07 Final line search alpha, max atom move = 0.5 5.16912e-08 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.297 | 15.297 | 15.297 | 0.0 | 97.52 Neigh | 0.063671 | 0.063671 | 0.063671 | 0.0 | 0.41 Comm | 0.086634 | 0.086634 | 0.086634 | 0.0 | 0.55 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.0011661 | 0.0011661 | 0.0011661 | 0.0 | 0.01 Other | | 0.2366 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134786 ave 134786 max 134786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134786 Ave neighs/atom = 1161.95 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 : 1777525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777525 -19.679035 -19.679035 8.6998809 -4.5954337 5.3771937 25.317883 -19.679035 0 1777600 -19.679424 -19.679424 -2.0648459 -3.9247738 0.12295295 -2.392717 -19.679424 0 1777700 -19.679431 -19.679431 0.032824463 0.074781633 0.025580206 -0.0018884485 -19.679431 0 1777800 -19.679431 -19.679431 -0.0033065793 -0.00077395463 -0.012185516 0.0030397329 -19.679431 0 1777900 -19.679431 -19.679431 0.00015104552 0.00028525036 0.00017950158 -1.1615388e-05 -19.679431 0 1777954 -19.679431 -19.679431 -6.4526129e-05 -0.00012886434 -9.9356951e-05 3.4642901e-05 -19.679431 0 Loop time of 6.40562 on 1 procs for 429 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.679034868 -19.6794311929 -19.6794311929 Force two-norm initial, final = 0.112174 1.01268e-06 Force max component initial, final = 0.106291 5.41184e-07 Final line search alpha, max atom move = 0.5 2.70592e-07 Iterations, force evaluations = 429 857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2201 | 6.2201 | 6.2201 | 0.0 | 97.10 Neigh | 0.052355 | 0.052355 | 0.052355 | 0.0 | 0.82 Comm | 0.036868 | 0.036868 | 0.036868 | 0.0 | 0.58 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.01 Other | | 0.09576 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134738 ave 134738 max 134738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134738 Ave neighs/atom = 1161.53 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777954 -19.673755 -19.673755 6.9514417 -3.4605694 4.0969341 20.21796 -19.673755 0 1778000 -19.673999 -19.673999 -0.29885398 -0.44230132 -0.20668575 -0.24757486 -19.673999 0 1778100 -19.674007 -19.674007 0.061414018 -0.21691195 0.33197789 0.069176112 -19.674007 0 1778200 -19.674008 -19.674008 0.01983475 -0.093709189 0.24590597 -0.092692528 -19.674008 0 1778300 -19.674011 -19.674011 0.0069533094 0.00093394364 0.0097022977 0.010223687 -19.674011 0 1778400 -19.674011 -19.674011 0.00082723937 0.0012653134 0.0015988664 -0.0003824617 -19.674011 0 1778500 -19.674011 -19.674011 -0.0017629133 -1.6041428e-05 -0.0036916173 -0.0015810812 -19.674011 0 1778525 -19.674011 -19.674011 8.1806689e-05 -0.00024131527 0.00036953496 0.00011720038 -19.674011 0 Loop time of 8.49998 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6737553606 -19.6740107417 -19.6740107417 Force two-norm initial, final = 0.0892791 4.10749e-06 Force max component initial, final = 0.0849021 1.5521e-06 Final line search alpha, max atom move = 1 1.5521e-06 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2825 | 8.2825 | 8.2825 | 0.0 | 97.44 Neigh | 0.041291 | 0.041291 | 0.041291 | 0.0 | 0.49 Comm | 0.047431 | 0.047431 | 0.047431 | 0.0 | 0.56 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.00 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.01 Other | | 0.1279 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134701 ave 134701 max 134701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134701 Ave neighs/atom = 1161.22 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 : 1778525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778525 -19.670016 -19.670016 4.9397882 -2.4035436 2.8296756 14.393233 -19.670016 0 1778600 -19.670146 -19.670146 -0.3133035 -0.60765357 -0.095949434 -0.23630749 -19.670146 0 1778700 -19.670148 -19.670148 -0.18741939 -0.3288517 0.079084055 -0.31249051 -19.670148 0 1778800 -19.670148 -19.670148 0.041265702 0.17686996 0.020032798 -0.073105651 -19.670148 0 1778900 -19.67015 -19.67015 0.090082528 0.094284313 -0.10524395 0.28120723 -19.67015 0 1779000 -19.67015 -19.67015 0.030505095 -0.08839019 0.12223084 0.057674634 -19.67015 0 1779100 -19.67015 -19.67015 0.0041078694 -0.0058196604 0.0012050665 0.016938202 -19.67015 0 1779200 -19.67015 -19.67015 0.0034548939 0.018946159 -0.0082175924 -0.00036388466 -19.67015 0 1779300 -19.67015 -19.67015 -3.1245976e-05 -7.1749756e-06 2.7089691e-05 -0.00011365264 -19.67015 0 1779400 -19.67015 -19.67015 -1.6824135e-05 -4.0646138e-06 -1.522199e-05 -3.1185802e-05 -19.67015 0 1779500 -19.67015 -19.67015 -4.92352e-06 -9.8504042e-06 -9.0933763e-06 4.1732204e-06 -19.67015 0 1779600 -19.67015 -19.67015 -8.3086016e-08 -1.6686513e-07 -1.5651386e-08 -6.6741534e-08 -19.67015 0 1779700 -19.67015 -19.67015 -1.509662e-09 1.2989109e-09 -8.6267119e-09 2.7988151e-09 -19.67015 0 1779800 -19.67015 -19.67015 -6.8744661e-10 -2.6553124e-09 4.6435477e-10 1.2861774e-10 -19.67015 0 1779873 -19.67015 -19.67015 4.2884318e-11 -4.5791143e-11 2.9647365e-10 -1.2202955e-10 -19.67015 0 Loop time of 19.9726 on 1 procs for 1348 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6700161101 -19.6701501535 -19.6701501535 Force two-norm initial, final = 0.0634778 1.46751e-12 Force max component initial, final = 0.0604551 1.24543e-12 Final line search alpha, max atom move = 1 1.24543e-12 Iterations, force evaluations = 1348 2694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.519 | 19.519 | 19.519 | 0.0 | 97.73 Neigh | 0.041003 | 0.041003 | 0.041003 | 0.0 | 0.21 Comm | 0.1088 | 0.1088 | 0.1088 | 0.0 | 0.54 Output | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.00 Modify | 0.0014107 | 0.0014107 | 0.0014107 | 0.0 | 0.01 Other | | 0.3021 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134637 ave 134637 max 134637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134637 Ave neighs/atom = 1160.66 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 : 1779873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779873 -19.667869 -19.667869 2.8433278 -1.3463742 1.6065266 8.2698311 -19.667869 0 1779900 -19.667915 -19.667915 0.26538362 0.42159399 0.3668816 0.0076752589 -19.667915 0 1780000 -19.667919 -19.667919 -0.16899254 -0.21541447 -0.046386567 -0.24517659 -19.667919 0 1780100 -19.667919 -19.667919 0.0021926967 0.002491676 0.0048341417 -0.00074772747 -19.667919 0 1780200 -19.667919 -19.667919 -0.0005464327 0.0038641521 -0.0015016257 -0.0040018245 -19.667919 0 1780231 -19.667919 -19.667919 4.8578955e-07 9.2739809e-06 6.1027488e-06 -1.3919361e-05 -19.667919 0 Loop time of 5.31063 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6678688056 -19.6679187004 -19.6679187004 Force two-norm initial, final = 0.0365041 4.18702e-07 Force max component initial, final = 0.0347407 8.62899e-08 Final line search alpha, max atom move = 0.5 4.3145e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.185 | 5.185 | 5.185 | 0.0 | 97.63 Neigh | 0.015793 | 0.015793 | 0.015793 | 0.0 | 0.30 Comm | 0.029091 | 0.029091 | 0.029091 | 0.0 | 0.55 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.00 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.01 Other | | 0.08021 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134568 ave 134568 max 134568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134568 Ave neighs/atom = 1160.07 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 : 1780231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780231 -19.667332 -19.667332 0.74162111 -0.33692311 0.41615508 2.1456314 -19.667332 0 1780300 -19.667341 -19.667341 0.0025465827 -0.057079865 -0.069314 0.13403361 -19.667341 0 1780400 -19.667341 -19.667341 -0.0037618448 0.0057310999 0.043107308 -0.060123942 -19.667341 0 1780500 -19.667342 -19.667342 0.01013051 0.047877308 -0.056273721 0.038787942 -19.667342 0 1780600 -19.667342 -19.667342 0.0012311423 -0.032980292 0.054845593 -0.018171874 -19.667342 0 1780700 -19.667342 -19.667342 -0.024068882 -0.010804118 -0.021553019 -0.039849508 -19.667342 0 1780800 -19.667342 -19.667342 0.031222397 0.016345458 0.044481515 0.032840217 -19.667342 0 1780900 -19.667342 -19.667342 -0.017245708 -0.030394439 -0.0091490293 -0.012193657 -19.667342 0 1781000 -19.667342 -19.667342 0.010902805 0.014412497 -0.00017086806 0.018466786 -19.667342 0 1781100 -19.667342 -19.667342 -0.010783606 -0.011192744 -0.017942301 -0.0032157725 -19.667342 0 1781200 -19.667342 -19.667342 0.0081784745 0.0069160051 0.0058538643 0.011765554 -19.667342 0 1781300 -19.667342 -19.667342 0.00051995816 0.00043851903 0.00031112703 0.00081022843 -19.667342 0 1781400 -19.667342 -19.667342 1.9918047e-06 -7.0854503e-08 8.8749838e-06 -2.8287153e-06 -19.667342 0 1781500 -19.667342 -19.667342 3.3518191e-07 -1.054217e-07 8.710793e-08 1.0238595e-06 -19.667342 0 1781600 -19.667342 -19.667342 1.8825765e-07 3.3707933e-07 1.0895024e-07 1.1874338e-07 -19.667342 0 1781700 -19.667342 -19.667342 -4.6566322e-09 1.7740048e-10 -3.6599707e-09 -1.0487326e-08 -19.667342 0 1781734 -19.667342 -19.667342 -5.396779e-09 -9.7994781e-09 -4.8735195e-09 -1.5173393e-09 -19.667342 0 Loop time of 22.2342 on 1 procs for 1503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6673315726 -19.6673418831 -19.6673418831 Force two-norm initial, final = 0.00980227 4.66559e-11 Force max component initial, final = 0.00901441 4.11716e-11 Final line search alpha, max atom move = 1 4.11716e-11 Iterations, force evaluations = 1503 3001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.765 | 21.765 | 21.765 | 0.0 | 97.89 Neigh | 0.011316 | 0.011316 | 0.011316 | 0.0 | 0.05 Comm | 0.11873 | 0.11873 | 0.11873 | 0.0 | 0.53 Output | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.00 Modify | 0.0016367 | 0.0016367 | 0.0016367 | 0.0 | 0.01 Other | | 0.3372 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134534 ave 134534 max 134534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134534 Ave neighs/atom = 1159.78 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 : 1781734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781734 -19.668409 -19.668409 -1.3050932 0.67159273 -0.71515009 -3.8717222 -19.668409 0 1781800 -19.668425 -19.668425 0.016496836 -0.038116527 0.048253346 0.039353691 -19.668425 0 1781900 -19.668425 -19.668425 0.01447802 0.034120658 -0.15714699 0.1664604 -19.668425 0 1782000 -19.668425 -19.668425 0.023794328 0.045659308 0.020052064 0.0056716114 -19.668425 0 1782100 -19.668426 -19.668426 -0.0083565151 -0.01648323 0.0019768903 -0.010563206 -19.668426 0 1782200 -19.668426 -19.668426 0.00012644401 -0.00034335118 -0.00034623117 0.0010689144 -19.668426 0 1782283 -19.668426 -19.668426 0.00057079485 0.00084159134 0.00067069932 0.00020009389 -19.668426 0 Loop time of 8.13051 on 1 procs for 549 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6684086122 -19.6684255934 -19.6684255934 Force two-norm initial, final = 0.0172363 4.71498e-06 Force max component initial, final = 0.0162666 3.53567e-06 Final line search alpha, max atom move = 1 3.53567e-06 Iterations, force evaluations = 549 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9474 | 7.9474 | 7.9474 | 0.0 | 97.75 Neigh | 0.015037 | 0.015037 | 0.015037 | 0.0 | 0.18 Comm | 0.04396 | 0.04396 | 0.04396 | 0.0 | 0.54 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00059009 | 0.00059009 | 0.00059009 | 0.0 | 0.01 Other | | 0.1233 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134528 ave 134528 max 134528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134528 Ave neighs/atom = 1159.72 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 : 1782283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782283 -19.671091 -19.671091 -3.3056696 1.6090974 -1.8541294 -9.6719767 -19.671091 0 1782300 -19.67115 -19.67115 -0.21670307 -0.3675177 -0.25490026 -0.027691258 -19.67115 0 1782400 -19.671159 -19.671159 0.081924603 0.0056338155 0.14636292 0.093777075 -19.671159 0 1782500 -19.671159 -19.671159 0.10855177 0.25560453 0.066125 0.0039257718 -19.671159 0 1782600 -19.671159 -19.671159 0.062393047 0.069731789 0.083995232 0.033452121 -19.671159 0 1782700 -19.67116 -19.67116 0.011047183 0.01415412 0.020092068 -0.0011046395 -19.67116 0 1782800 -19.67116 -19.67116 0.0083757159 0.0065663844 0.0024417284 0.016119035 -19.67116 0 1782900 -19.67116 -19.67116 0.012299061 0.0077080547 0.026144522 0.0030446063 -19.67116 0 1783000 -19.67116 -19.67116 -0.00022526784 0.0013981736 -0.0011650668 -0.00090891034 -19.67116 0 1783100 -19.67116 -19.67116 0.00025708279 0.00035663611 0.00035634391 5.8268332e-05 -19.67116 0 1783200 -19.67116 -19.67116 5.6474814e-05 4.8917498e-05 5.2657047e-05 6.7849896e-05 -19.67116 0 1783255 -19.67116 -19.67116 4.1809179e-05 2.5027282e-05 3.1887406e-05 6.851285e-05 -19.67116 0 Loop time of 14.4462 on 1 procs for 972 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6710913887 -19.671159827 -19.671159827 Force two-norm initial, final = 0.0426504 4.41264e-07 Force max component initial, final = 0.0406339 2.87839e-07 Final line search alpha, max atom move = 1 2.87839e-07 Iterations, force evaluations = 972 1941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.133 | 14.133 | 14.133 | 0.0 | 97.83 Neigh | 0.015055 | 0.015055 | 0.015055 | 0.0 | 0.10 Comm | 0.077801 | 0.077801 | 0.077801 | 0.0 | 0.54 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.00 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.01 Other | | 0.2192 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134600 ave 134600 max 134600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134600 Ave neighs/atom = 1160.34 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 : 1783255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783255 -19.675349 -19.675349 -5.1339934 2.5732564 -2.9209417 -15.054295 -19.675349 0 1783300 -19.675501 -19.675501 -0.59400518 -1.5153128 -0.77140435 0.50470163 -19.675501 0 1783400 -19.675507 -19.675507 0.2533691 0.57121181 0.28470853 -0.095813038 -19.675507 0 1783500 -19.675508 -19.675508 -0.082288264 -0.14829289 0.036076537 -0.13464844 -19.675508 0 1783600 -19.675508 -19.675508 0.014157386 0.027196567 0.05747294 -0.042197349 -19.675508 0 1783700 -19.675508 -19.675508 -0.010676664 -0.043529067 -0.015448799 0.026947875 -19.675508 0 1783800 -19.675508 -19.675508 -0.01313927 -0.037911863 -0.014757136 0.013251188 -19.675508 0 1783900 -19.675508 -19.675508 -0.00094668063 -0.0018806869 -0.0024950806 0.0015357257 -19.675508 0 1783961 -19.675508 -19.675508 3.8344193e-08 1.1046836e-06 -8.7789772e-07 -1.117533e-07 -19.675508 0 Loop time of 10.4887 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6753492645 -19.675508322 -19.675508322 Force two-norm initial, final = 0.066395 1.31953e-07 Force max component initial, final = 0.0632391 2.91333e-08 Final line search alpha, max atom move = 0.5 1.45666e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.234 | 10.234 | 10.234 | 0.0 | 97.57 Neigh | 0.038018 | 0.038018 | 0.038018 | 0.0 | 0.36 Comm | 0.05765 | 0.05765 | 0.05765 | 0.0 | 0.55 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.00 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.01 Other | | 0.1578 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134626 ave 134626 max 134626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134626 Ave neighs/atom = 1160.57 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 : 1783961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783961 -19.681103 -19.681103 -6.8095735 3.4887196 -4.0044236 -19.913017 -19.681103 0 1784000 -19.681364 -19.681364 -0.059735281 0.17172448 -0.048634783 -0.30229554 -19.681364 0 1784100 -19.681381 -19.681381 -0.011387212 -0.015058494 -0.0087243727 -0.010378769 -19.681381 0 1784200 -19.681382 -19.681382 -0.014191979 -0.014225455 -0.011915212 -0.01643527 -19.681382 0 1784300 -19.681382 -19.681382 -0.019434064 0.00037174391 -0.054647015 -0.0040269201 -19.681382 0 1784400 -19.681382 -19.681382 -0.00044290486 -0.00083139725 0.00026047855 -0.0007577959 -19.681382 0 1784500 -19.681382 -19.681382 -3.5693939e-05 0.00057493875 3.2396097e-05 -0.00071441667 -19.681382 0 1784600 -19.681382 -19.681382 4.4171316e-06 9.4186534e-06 -8.253819e-07 4.6581234e-06 -19.681382 0 1784700 -19.681382 -19.681382 -4.5156904e-07 -1.9753773e-07 -9.9569957e-07 -1.6146983e-07 -19.681382 0 1784800 -19.681382 -19.681382 -1.2994162e-08 -5.1147475e-08 3.0403174e-09 9.1246704e-09 -19.681382 0 1784859 -19.681382 -19.681382 7.2068151e-09 2.7033418e-08 -4.3341203e-08 3.792823e-08 -19.681382 0 Loop time of 13.3136 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6811030917 -19.6813816267 -19.6813816267 Force two-norm initial, final = 0.0879661 2.67543e-10 Force max component initial, final = 0.0836348 1.81997e-10 Final line search alpha, max atom move = 1 1.81997e-10 Iterations, force evaluations = 898 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.987 | 12.987 | 12.987 | 0.0 | 97.54 Neigh | 0.05081 | 0.05081 | 0.05081 | 0.0 | 0.38 Comm | 0.07418 | 0.07418 | 0.07418 | 0.0 | 0.56 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.01 Other | | 0.2005 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134670 ave 134670 max 134670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134670 Ave neighs/atom = 1160.95 Neighbor list builds = 27 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784859 -19.688176 -19.688176 -8.253684 4.3476807 -5.0814175 -24.027315 -19.688176 0 1784900 -19.68856 -19.68856 -1.1027299 0.59751972 -2.8249264 -1.080783 -19.68856 0 1785000 -19.688582 -19.688582 -0.043136044 -0.25714294 0.087290121 0.040444693 -19.688582 0 1785100 -19.688583 -19.688583 0.012036337 0.0021915148 0.0052579265 0.028659571 -19.688583 0 1785200 -19.688584 -19.688584 -0.025558358 -0.023446902 -0.018700717 -0.034527455 -19.688584 0 1785300 -19.688584 -19.688584 0.0013260151 0.0033160339 0.0013166232 -0.00065461184 -19.688584 0 1785400 -19.688584 -19.688584 -0.0018686213 0.0017622072 -0.0031041355 -0.0042639357 -19.688584 0 1785500 -19.688584 -19.688584 -4.4778049e-05 0.00051094731 5.6634273e-05 -0.00070191573 -19.688584 0 1785526 -19.688584 -19.688584 0.00027265479 3.4518694e-06 0.00083195163 -1.7439144e-05 -19.688584 0 Loop time of 9.93635 on 1 procs for 667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6881762834 -19.6885836256 -19.6885836256 Force two-norm initial, final = 0.106413 3.87278e-06 Force max component initial, final = 0.100892 3.4926e-06 Final line search alpha, max atom move = 1 3.4926e-06 Iterations, force evaluations = 667 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.625 | 9.625 | 9.625 | 0.0 | 96.87 Neigh | 0.1027 | 0.1027 | 0.1027 | 0.0 | 1.03 Comm | 0.058217 | 0.058217 | 0.058217 | 0.0 | 0.59 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.01 Other | | 0.1495 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134676 ave 134676 max 134676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134676 Ave neighs/atom = 1161 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 : 1785526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785526 -19.696219 -19.696219 -9.1996782 5.1589639 -6.0666204 -26.691378 -19.696219 0 1785600 -19.696718 -19.696718 -0.11338399 -0.30653408 -0.06706437 0.033446489 -19.696718 0 1785700 -19.696729 -19.696729 0.028191122 -0.10140649 0.17874745 0.0072324037 -19.696729 0 1785800 -19.696729 -19.696729 0.077510444 0.06185088 0.039496932 0.13118352 -19.696729 0 1785900 -19.696729 -19.696729 0.068463465 0.02586488 0.090158778 0.089366735 -19.696729 0 1786000 -19.696729 -19.696729 0.0031516487 0.011708644 -0.0076764094 0.0054227116 -19.696729 0 1786100 -19.696729 -19.696729 0.00021724119 0.00020645064 0.00027713809 0.00016813483 -19.696729 0 1786138 -19.696729 -19.696729 0.00028326126 0.00055315549 -0.0001197559 0.00041638418 -19.696729 0 Loop time of 9.14389 on 1 procs for 612 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6962192192 -19.6967288539 -19.6967288539 Force two-norm initial, final = 0.118809 3.02971e-06 Force max component initial, final = 0.112047 2.32112e-06 Final line search alpha, max atom move = 1 2.32112e-06 Iterations, force evaluations = 612 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8952 | 8.8952 | 8.8952 | 0.0 | 97.28 Neigh | 0.058637 | 0.058637 | 0.058637 | 0.0 | 0.64 Comm | 0.051184 | 0.051184 | 0.051184 | 0.0 | 0.56 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.01 Other | | 0.138 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134817 ave 134817 max 134817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134817 Ave neighs/atom = 1162.22 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 : 1786138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786138 -19.70459 -19.70459 -9.3501368 5.9980723 -6.9135887 -27.134894 -19.70459 0 1786200 -19.705111 -19.705111 0.14142009 0.85102605 -0.57328231 0.14651653 -19.705111 0 1786300 -19.705124 -19.705124 0.24488282 0.66772902 0.63478659 -0.56786715 -19.705124 0 1786400 -19.705125 -19.705125 0.056517929 -0.060138819 0.14429595 0.085396652 -19.705125 0 1786500 -19.705126 -19.705126 0.012720052 -0.057881783 0.052110212 0.043931726 -19.705126 0 1786600 -19.705126 -19.705126 0.001862502 0.00095221832 0.0022538347 0.002381453 -19.705126 0 1786700 -19.705126 -19.705126 -0.00369098 -0.0024170745 -0.0068759889 -0.0017798766 -19.705126 0 1786711 -19.705126 -19.705126 -0.00035954298 -0.00046844647 -0.00019983321 -0.00041034925 -19.705126 0 Loop time of 8.56612 on 1 procs for 573 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7045904929 -19.7051261546 -19.7051261546 Force two-norm initial, final = 0.122101 3.74739e-06 Force max component initial, final = 0.113875 1.965e-06 Final line search alpha, max atom move = 1 1.965e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3168 | 8.3168 | 8.3168 | 0.0 | 97.09 Neigh | 0.069665 | 0.069665 | 0.069665 | 0.0 | 0.81 Comm | 0.049261 | 0.049261 | 0.049261 | 0.0 | 0.58 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.01 Other | | 0.1296 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134802 ave 134802 max 134802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134802 Ave neighs/atom = 1162.09 Neighbor list builds = 37 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786711 -19.712228 -19.712228 -8.3655692 6.686273 -7.4816422 -24.301338 -19.712228 0 1786800 -19.712663 -19.712663 -0.14671692 -0.15589649 -0.18802749 -0.096226772 -19.712663 0 1786900 -19.712668 -19.712668 0.028801398 -0.004122068 -0.0056172861 0.096143549 -19.712668 0 1787000 -19.712668 -19.712668 -0.003698992 -0.020671379 0.0069696164 0.0026047869 -19.712668 0 1787100 -19.712668 -19.712668 0.0012876589 0.0015237654 0.0019568562 0.00038235505 -19.712668 0 1787200 -19.712668 -19.712668 0.00041167942 0.00024692096 0.00031457256 0.00067354474 -19.712668 0 1787300 -19.712668 -19.712668 0.00051084388 0.00047736485 -0.00019581407 0.0012509809 -19.712668 0 1787400 -19.712668 -19.712668 3.8659598e-05 2.3302924e-05 4.1300213e-05 5.1375657e-05 -19.712668 0 1787423 -19.712668 -19.712668 1.0397406e-06 8.6027436e-07 1.430679e-06 8.2826834e-07 -19.712668 0 Loop time of 10.6244 on 1 procs for 712 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 = -19.7122284954 -19.7126682293 -19.7126682293 Force two-norm initial, final = 0.112026 1.67179e-07 Force max component initial, final = 0.101953 3.64555e-08 Final line search alpha, max atom move = 0.5 1.82277e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.35 | 10.35 | 10.35 | 0.0 | 97.42 Neigh | 0.055038 | 0.055038 | 0.055038 | 0.0 | 0.52 Comm | 0.058812 | 0.058812 | 0.058812 | 0.0 | 0.55 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.01 Other | | 0.1592 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134838 ave 134838 max 134838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134838 Ave neighs/atom = 1162.4 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 : 1787423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787423 -19.717618 -19.717618 -5.7289709 7.2233256 -7.5458975 -16.864341 -19.717618 0 1787500 -19.717849 -19.717849 0.23994155 0.20978909 0.62374313 -0.11370757 -19.717849 0 1787600 -19.717853 -19.717853 -0.090636892 -0.16777326 -0.097428026 -0.006709387 -19.717853 0 1787700 -19.717853 -19.717853 0.012646328 0.05110707 -0.031960705 0.018792619 -19.717853 0 1787800 -19.717854 -19.717854 0.035630626 0.1083178 -0.006658125 0.0052322014 -19.717854 0 1787900 -19.717854 -19.717854 0.036707997 0.1134083 0.011420094 -0.014704401 -19.717854 0 1788000 -19.717854 -19.717854 -0.018587328 -0.04330344 -0.013101827 0.00064328303 -19.717854 0 1788100 -19.717854 -19.717854 -0.0042409532 -0.0074562074 -0.0099772662 0.0047106138 -19.717854 0 1788200 -19.717854 -19.717854 -1.9113083e-05 1.4080118e-05 5.0002173e-05 -0.00012142154 -19.717854 0 1788300 -19.717854 -19.717854 -3.2924988e-06 -6.0681519e-06 6.0312682e-07 -4.4124713e-06 -19.717854 0 1788400 -19.717854 -19.717854 -1.4521343e-05 -1.987541e-06 -2.6567636e-05 -1.5008854e-05 -19.717854 0 1788500 -19.717854 -19.717854 -1.65673e-06 -1.6167013e-06 -3.0762715e-06 -2.7721727e-07 -19.717854 0 1788600 -19.717854 -19.717854 -8.1812344e-07 9.0733251e-07 -1.3304559e-06 -2.0312469e-06 -19.717854 0 1788700 -19.717854 -19.717854 7.6041974e-07 1.8454514e-06 5.8704971e-07 -1.5124191e-07 -19.717854 0 1788800 -19.717854 -19.717854 3.7443446e-07 5.3723027e-07 -2.1067832e-07 7.9675144e-07 -19.717854 0 1788900 -19.717854 -19.717854 -1.7396687e-07 -1.4446643e-07 -1.2286668e-07 -2.545675e-07 -19.717854 0 1789000 -19.717854 -19.717854 1.3777955e-08 1.2460405e-08 3.6287361e-09 2.5244725e-08 -19.717854 0 1789033 -19.717854 -19.717854 1.6621754e-10 -5.2883679e-12 8.8121139e-11 4.1581985e-10 -19.717854 0 Loop time of 23.8638 on 1 procs for 1610 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7176177859 -19.7178538248 -19.7178538248 Force two-norm initial, final = 0.0844319 2.02419e-12 Force max component initial, final = 0.0707333 1.74415e-12 Final line search alpha, max atom move = 1 1.74415e-12 Iterations, force evaluations = 1610 3211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.31 | 23.31 | 23.31 | 0.0 | 97.68 Neigh | 0.060099 | 0.060099 | 0.060099 | 0.0 | 0.25 Comm | 0.1306 | 0.1306 | 0.1306 | 0.0 | 0.55 Output | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.00 Modify | 0.0017064 | 0.0017064 | 0.0017064 | 0.0 | 0.01 Other | | 0.3608 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134901 ave 134901 max 134901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134901 Ave neighs/atom = 1162.94 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 : 1789033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789033 -19.719048 -19.719048 -1.2924424 7.3670253 -6.9258261 -4.3185263 -19.719048 0 1789100 -19.719115 -19.719115 -0.025845895 0.16030951 0.012638235 -0.25048543 -19.719115 0 1789200 -19.719117 -19.719117 0.2214464 0.22782826 0.34991445 0.086596496 -19.719117 0 1789300 -19.719118 -19.719118 0.095989843 0.13087839 0.15187442 0.0052167223 -19.719118 0 1789400 -19.719119 -19.719119 -0.0053654538 -0.025195786 0.018842516 -0.0097430908 -19.719119 0 1789500 -19.719119 -19.719119 -0.040746625 -0.026984065 -0.056010876 -0.039244934 -19.719119 0 1789600 -19.719119 -19.719119 -0.040655029 -0.0025171875 -0.036738379 -0.082709521 -19.719119 0 1789700 -19.719119 -19.719119 -0.0084820681 -0.011053744 -0.010549946 -0.0038425145 -19.719119 0 1789800 -19.719119 -19.719119 -0.002541268 -0.0093538093 0.0094232897 -0.0076932843 -19.719119 0 1789900 -19.719119 -19.719119 0.00083923645 0.0010617423 0.0023435093 -0.00088754221 -19.719119 0 1790000 -19.719119 -19.719119 0.00083574577 0.0034234039 -0.002570242 0.0016540754 -19.719119 0 1790100 -19.719119 -19.719119 -0.00010822557 -0.015491608 -0.003461539 0.018628471 -19.719119 0 1790200 -19.719119 -19.719119 0.00042231768 0.0023920619 -0.0021976242 0.0010725154 -19.719119 0 1790300 -19.719119 -19.719119 -0.00050703131 0.0012221025 -0.00090227906 -0.0018409174 -19.719119 0 1790400 -19.719119 -19.719119 0.00033448963 8.6665333e-05 0.00042857225 0.00048823129 -19.719119 0 1790444 -19.719119 -19.719119 6.3267277e-07 1.7289311e-05 1.6424516e-05 -3.1815808e-05 -19.719119 0 Loop time of 20.9468 on 1 procs for 1411 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 = -19.7190481573 -19.7191194899 -19.7191194899 Force two-norm initial, final = 0.0467654 4.01652e-07 Force max component initial, final = 0.0308938 1.33423e-07 Final line search alpha, max atom move = 0.5 6.67115e-08 Iterations, force evaluations = 1411 2820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.489 | 20.489 | 20.489 | 0.0 | 97.81 Neigh | 0.026311 | 0.026311 | 0.026311 | 0.0 | 0.13 Comm | 0.1125 | 0.1125 | 0.1125 | 0.0 | 0.54 Output | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.00 Modify | 0.001498 | 0.001498 | 0.001498 | 0.0 | 0.01 Other | | 0.3169 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134810 ave 134810 max 134810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134810 Ave neighs/atom = 1162.16 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 : 1790444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790444 -19.715331 -19.715331 4.5464256 6.948056 -5.599349 12.29057 -19.715331 0 1790500 -19.715494 -19.715494 0.050741103 0.026812633 0.12066569 0.0047449895 -19.715494 0 1790600 -19.7155 -19.7155 0.11041786 0.089895856 -0.11752811 0.35888584 -19.7155 0 1790700 -19.715501 -19.715501 -0.0045165432 -0.15914041 0.04587444 0.09971634 -19.715501 0 1790800 -19.715501 -19.715501 0.035887744 -0.2061604 0.148829 0.16499464 -19.715501 0 1790900 -19.715502 -19.715502 0.002011568 0.020561825 -0.020963085 0.0064359644 -19.715502 0 1791000 -19.715502 -19.715502 -0.007736432 -0.016088889 -0.006492733 -0.00062767385 -19.715502 0 1791100 -19.715502 -19.715502 -0.00097643724 -0.0019753172 0.0032112849 -0.0041652794 -19.715502 0 1791150 -19.715502 -19.715502 -1.0425348e-06 4.3335142e-06 3.7919229e-06 -1.1253042e-05 -19.715502 0 Loop time of 10.5161 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7153313718 -19.7155016746 -19.7155016746 Force two-norm initial, final = 0.0650117 4.54609e-07 Force max component initial, final = 0.0515387 1.20625e-07 Final line search alpha, max atom move = 0.5 6.03125e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.246 | 10.246 | 10.246 | 0.0 | 97.43 Neigh | 0.052946 | 0.052946 | 0.052946 | 0.0 | 0.50 Comm | 0.058543 | 0.058543 | 0.058543 | 0.0 | 0.56 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.01 Other | | 0.1578 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134837 ave 134837 max 134837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134837 Ave neighs/atom = 1162.39 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791150 -19.706586 -19.706586 10.493236 5.7019887 -3.8815638 29.659284 -19.706586 0 1791200 -19.707164 -19.707164 0.64877837 0.77191669 -0.96694461 2.141363 -19.707164 0 1791300 -19.707191 -19.707191 -0.25844206 -0.19463887 -0.59314474 0.012457427 -19.707191 0 1791400 -19.707193 -19.707193 0.11493357 0.05229925 0.26960131 0.02290016 -19.707193 0 1791500 -19.707194 -19.707194 -0.011108785 -0.031847106 -0.019635383 0.018156134 -19.707194 0 1791600 -19.707194 -19.707194 -0.023185417 -0.050147012 -0.040312808 0.02090357 -19.707194 0 1791700 -19.707194 -19.707194 0.0070289779 0.0053117616 0.0068202363 0.0089549356 -19.707194 0 1791800 -19.707194 -19.707194 -0.00019317274 0.0011490514 0.00060994558 -0.0023385152 -19.707194 0 1791869 -19.707194 -19.707194 5.4070642e-07 -1.0358924e-05 1.3982698e-05 -2.0016546e-06 -19.707194 0 Loop time of 10.7328 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7065857603 -19.7071938726 -19.7071938726 Force two-norm initial, final = 0.130176 9.4432e-07 Force max component initial, final = 0.124387 2.31078e-07 Final line search alpha, max atom move = 0.5 1.15539e-07 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.438 | 10.438 | 10.438 | 0.0 | 97.26 Neigh | 0.071576 | 0.071576 | 0.071576 | 0.0 | 0.67 Comm | 0.060593 | 0.060593 | 0.060593 | 0.0 | 0.56 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.00 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.01 Other | | 0.1613 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134809 ave 134809 max 134809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134809 Ave neighs/atom = 1162.15 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1791869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791869 -19.694281 -19.694281 15.206097 3.902699 -2.1485114 43.864104 -19.694281 0 1791900 -19.695351 -19.695351 -4.7040885 -6.7730922 1.5697307 -8.9089039 -19.695351 0 1792000 -19.695459 -19.695459 -0.014494828 0.055650933 -0.0098451332 -0.089290283 -19.695459 0 1792100 -19.695461 -19.695461 0.13162719 0.24753695 0.24939071 -0.1020461 -19.695461 0 1792200 -19.695461 -19.695461 0.0043855448 0.0093800216 0.0059575008 -0.0021808881 -19.695461 0 1792300 -19.695461 -19.695461 0.0048133844 -0.0048905221 0.0074947389 0.011835936 -19.695461 0 1792382 -19.695461 -19.695461 2.1843814e-05 0.00015010773 -0.00015081886 6.624257e-05 -19.695461 0 Loop time of 7.71632 on 1 procs for 513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6942813327 -19.6954613039 -19.6954613039 Force two-norm initial, final = 0.188361 9.66818e-07 Force max component initial, final = 0.184014 6.32972e-07 Final line search alpha, max atom move = 1 6.32972e-07 Iterations, force evaluations = 513 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4286 | 7.4286 | 7.4286 | 0.0 | 96.27 Neigh | 0.12426 | 0.12426 | 0.12426 | 0.0 | 1.61 Comm | 0.047393 | 0.047393 | 0.047393 | 0.0 | 0.61 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.01 Other | | 0.1153 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134763 ave 134763 max 134763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134763 Ave neighs/atom = 1161.75 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 : 1792382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792382 -19.68039 -19.68039 17.873256 1.8425027 -0.7167711 52.494037 -19.68039 0 1792400 -19.681747 -19.681747 -1.6090502 -0.50024608 -1.3896829 -2.9372217 -19.681747 0 1792500 -19.681978 -19.681978 -0.070145665 -0.07354883 -0.075471764 -0.0614164 -19.681978 0 1792600 -19.681984 -19.681984 -0.12291565 0.061197135 -0.24446851 -0.18547556 -19.681984 0 1792700 -19.681984 -19.681984 0.003748557 0.015852793 -0.012762025 0.0081549033 -19.681984 0 1792800 -19.681984 -19.681984 0.0019026058 0.0013126039 -0.00042003892 0.0048152526 -19.681984 0 1792900 -19.681984 -19.681984 2.2141571e-05 9.3105803e-05 4.9429888e-05 -7.6110977e-05 -19.681984 0 1793000 -19.681984 -19.681984 5.3073215e-05 1.6280494e-05 2.2318687e-05 0.00012062046 -19.681984 0 1793027 -19.681984 -19.681984 -8.9751307e-06 1.018694e-06 -2.3900808e-05 -4.043278e-06 -19.681984 0 Loop time of 9.70225 on 1 procs for 645 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6803903786 -19.6819838001 -19.6819838001 Force two-norm initial, final = 0.224378 1.05032e-07 Force max component initial, final = 0.22031 1.00356e-07 Final line search alpha, max atom move = 1 1.00356e-07 Iterations, force evaluations = 645 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3655 | 9.3655 | 9.3655 | 0.0 | 96.53 Neigh | 0.13195 | 0.13195 | 0.13195 | 0.0 | 1.36 Comm | 0.058384 | 0.058384 | 0.058384 | 0.0 | 0.60 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.01 Other | | 0.1454 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134739 ave 134739 max 134739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134739 Ave neighs/atom = 1161.54 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 : 1793027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793027 -19.666506 -19.666506 18.542544 0.067267707 0.21137823 55.348987 -19.666506 0 1793100 -19.668189 -19.668189 0.16314738 0.59062418 -0.044213144 -0.056968885 -19.668189 0 1793200 -19.668218 -19.668218 0.12002795 0.30469994 -0.022424879 0.077808776 -19.668218 0 1793300 -19.668224 -19.668224 0.13324858 0.16579809 0.055033058 0.1789146 -19.668224 0 1793400 -19.668225 -19.668225 -0.063778588 -0.065178558 -0.067373294 -0.058783913 -19.668225 0 1793500 -19.668225 -19.668225 -0.0010729178 -0.02091156 0.0084941114 0.0091986945 -19.668225 0 1793600 -19.668225 -19.668225 -9.963382e-05 -0.00029685944 -0.00012904313 0.00012700111 -19.668225 0 1793700 -19.668225 -19.668225 -0.00062099662 -0.00031822628 -0.0012272174 -0.00031754624 -19.668225 0 1793800 -19.668225 -19.668225 -2.3651378e-06 -4.4613773e-05 -2.6595486e-06 4.0177908e-05 -19.668225 0 1793900 -19.668225 -19.668225 -8.1261495e-08 1.4858834e-07 -5.1360401e-07 1.2123118e-07 -19.668225 0 1794000 -19.668225 -19.668225 -6.4320572e-09 -4.0399987e-08 1.2635692e-08 8.4681237e-09 -19.668225 0 1794033 -19.668225 -19.668225 4.5022878e-11 -4.5176761e-10 1.3819159e-10 4.4864466e-10 -19.668225 0 Loop time of 15.0242 on 1 procs for 1006 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6665058865 -19.668224634 -19.668224634 Force two-norm initial, final = 0.236416 2.77517e-12 Force max component initial, final = 0.232409 1.89821e-12 Final line search alpha, max atom move = 1 1.89821e-12 Iterations, force evaluations = 1006 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.575 | 14.575 | 14.575 | 0.0 | 97.01 Neigh | 0.13546 | 0.13546 | 0.13546 | 0.0 | 0.90 Comm | 0.086844 | 0.086844 | 0.086844 | 0.0 | 0.58 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.00 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.01 Other | | 0.2254 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134608 ave 134608 max 134608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134608 Ave neighs/atom = 1160.41 Neighbor list builds = 72 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 : 1794033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794033 -19.653572 -19.653572 17.761552 -1.2977996 0.72422892 53.858226 -19.653572 0 1794100 -19.655131 -19.655131 1.4359373 0.88225985 0.62836585 2.7971861 -19.655131 0 1794200 -19.655172 -19.655172 -0.039602609 0.0035452085 -0.096361649 -0.025991388 -19.655172 0 1794300 -19.655173 -19.655173 0.0031736059 -0.009676868 -0.021221249 0.040418935 -19.655173 0 1794400 -19.655174 -19.655174 0.0023855094 -0.17829655 0.15535595 0.030097125 -19.655174 0 1794500 -19.655174 -19.655174 -0.03992719 -0.035978923 -0.043763121 -0.040039527 -19.655174 0 1794600 -19.655174 -19.655174 -0.00095025559 0.0035248253 -0.010609046 0.0042334539 -19.655174 0 1794700 -19.655174 -19.655174 0.025911641 0.042829178 0.010600466 0.024305279 -19.655174 0 1794800 -19.655174 -19.655174 -0.0001941334 0.00043404314 -0.00067275933 -0.000343684 -19.655174 0 1794900 -19.655174 -19.655174 -1.7157775e-05 2.2824248e-05 -5.1318711e-05 -2.2978861e-05 -19.655174 0 1795000 -19.655174 -19.655174 7.1539844e-06 7.9664688e-06 -4.3999914e-06 1.7895476e-05 -19.655174 0 1795088 -19.655174 -19.655174 -2.1010009e-07 1.2413279e-06 1.3448831e-06 -3.2165113e-06 -19.655174 0 Loop time of 15.7158 on 1 procs for 1055 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 = -19.6535715847 -19.6551738407 -19.6551738407 Force two-norm initial, final = 0.230148 2.37559e-08 Force max component initial, final = 0.226272 1.35128e-08 Final line search alpha, max atom move = 0.5 6.7564e-09 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.279 | 15.279 | 15.279 | 0.0 | 97.22 Neigh | 0.11054 | 0.11054 | 0.11054 | 0.0 | 0.70 Comm | 0.089396 | 0.089396 | 0.089396 | 0.0 | 0.57 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.001204 | 0.001204 | 0.001204 | 0.0 | 0.01 Other | | 0.2356 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134556 ave 134556 max 134556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134556 Ave neighs/atom = 1159.97 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 : 1795088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795088 -19.642035 -19.642035 16.126259 -2.1425819 0.92444568 49.596912 -19.642035 0 1795100 -19.643118 -19.643118 -9.1512008 -8.6335883 -9.709334 -9.1106803 -19.643118 0 1795200 -19.643381 -19.643381 0.18815218 0.15595689 0.17897464 0.229525 -19.643381 0 1795300 -19.643388 -19.643388 -0.081686843 0.059606852 -0.07440612 -0.23026126 -19.643388 0 1795400 -19.643388 -19.643388 -0.0002733095 0.00081364538 -0.0023273315 0.00069375757 -19.643388 0 1795500 -19.643388 -19.643388 0.0027411715 0.003437332 0.0027394322 0.0020467502 -19.643388 0 1795600 -19.643388 -19.643388 0.00091615007 0.0018940353 0.0026232536 -0.0017688387 -19.643388 0 1795623 -19.643388 -19.643388 4.9238882e-05 0.00058938199 0.00036668769 -0.00080835303 -19.643388 0 Loop time of 7.96934 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6420352137 -19.643388037 -19.643388037 Force two-norm initial, final = 0.212112 4.52576e-06 Force max component initial, final = 0.208482 3.39784e-06 Final line search alpha, max atom move = 1 3.39784e-06 Iterations, force evaluations = 535 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7117 | 7.7117 | 7.7117 | 0.0 | 96.77 Neigh | 0.090451 | 0.090451 | 0.090451 | 0.0 | 1.13 Comm | 0.047018 | 0.047018 | 0.047018 | 0.0 | 0.59 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.01 Other | | 0.1193 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134407 ave 134407 max 134407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134407 Ave neighs/atom = 1158.68 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 : 1795623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795623 -19.632065 -19.632065 14.073528 -2.5761522 0.95775003 43.838987 -19.632065 0 1795700 -19.633101 -19.633101 -0.33067259 1.3346557 -1.2574662 -1.0692073 -19.633101 0 1795800 -19.633122 -19.633122 0.00063858156 0.18204219 -0.13794111 -0.042185329 -19.633122 0 1795900 -19.633125 -19.633125 -0.0087069033 -0.027392045 0.054584896 -0.053313561 -19.633125 0 1796000 -19.633125 -19.633125 -0.0015803874 -0.0035282853 -0.0088977193 0.0076848424 -19.633125 0 1796100 -19.633125 -19.633125 0.00015770738 0.00077852292 5.6218976e-05 -0.00036161975 -19.633125 0 1796200 -19.633125 -19.633125 0.00046665848 -0.00022792109 0.0019873169 -0.00035942036 -19.633125 0 1796263 -19.633125 -19.633125 -3.9279557e-07 -1.8428106e-05 7.4007734e-06 9.8489459e-06 -19.633125 0 Loop time of 9.54413 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.632065102 -19.633124898 -19.633124898 Force two-norm initial, final = 0.187666 1.11919e-07 Force max component initial, final = 0.184372 7.75432e-08 Final line search alpha, max atom move = 1 7.75432e-08 Iterations, force evaluations = 640 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2483 | 9.2483 | 9.2483 | 0.0 | 96.90 Neigh | 0.095783 | 0.095783 | 0.095783 | 0.0 | 1.00 Comm | 0.05596 | 0.05596 | 0.05596 | 0.0 | 0.59 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.01 Other | | 0.1432 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134338 ave 134338 max 134338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134338 Ave neighs/atom = 1158.09 Neighbor list builds = 51 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796263 -19.623691 -19.623691 11.854367 -2.640721 0.88493809 37.318885 -19.623691 0 1796300 -19.624421 -19.624421 -0.15010982 -0.41882708 0.17008733 -0.20158973 -19.624421 0 1796400 -19.624466 -19.624466 -0.035389988 -0.077134349 -0.0237692 -0.0052664159 -19.624466 0 1796500 -19.624467 -19.624467 0.0066841835 0.0071243078 0.0069770257 0.005951217 -19.624467 0 1796600 -19.624467 -19.624467 0.020559564 0.028372966 0.013246747 0.02005898 -19.624467 0 1796700 -19.624467 -19.624467 0.00037881302 0.00014569626 0.00061340591 0.0003773369 -19.624467 0 1796800 -19.624467 -19.624467 -1.1704725e-05 2.5265346e-06 -2.8877804e-05 -8.7629056e-06 -19.624467 0 1796900 -19.624467 -19.624467 2.0628241e-06 -3.1064294e-06 8.2825915e-06 1.0123103e-06 -19.624467 0 1796969 -19.624467 -19.624467 1.4444364e-10 5.3335907e-08 3.2747447e-08 -8.5650023e-08 -19.624467 0 Loop time of 10.4735 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6236908863 -19.624467239 -19.624467239 Force two-norm initial, final = 0.159912 2.46933e-09 Force max component initial, final = 0.157023 5.85194e-10 Final line search alpha, max atom move = 0.5 2.92597e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.191 | 10.191 | 10.191 | 0.0 | 97.31 Neigh | 0.064072 | 0.064072 | 0.064072 | 0.0 | 0.61 Comm | 0.059308 | 0.059308 | 0.059308 | 0.0 | 0.57 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.01 Other | | 0.1577 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134294 ave 134294 max 134294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134294 Ave neighs/atom = 1157.71 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796969 -19.616876 -19.616876 9.6497933 -2.4491397 0.76747864 30.631041 -19.616876 0 1797000 -19.617365 -19.617365 0.0032892658 -0.83926996 -2.6492245 3.4983622 -19.617365 0 1797100 -19.617403 -19.617403 -0.21546072 -0.47882806 -0.2504891 0.082935011 -19.617403 0 1797200 -19.617404 -19.617404 0.35511483 0.34426555 0.10205402 0.61902492 -19.617404 0 1797300 -19.617406 -19.617406 -0.035868152 -0.114184 -0.020169732 0.026749281 -19.617406 0 1797400 -19.617406 -19.617406 -0.023238107 0.019557905 -0.029060373 -0.060211853 -19.617406 0 1797500 -19.617406 -19.617406 0.0034509061 -0.028156033 0.019293221 0.01921553 -19.617406 0 1797600 -19.617406 -19.617406 0.00066700523 0.01706165 0.010863718 -0.025924353 -19.617406 0 1797700 -19.617406 -19.617406 9.8760175e-05 0.00064970178 0.00012802921 -0.00048145047 -19.617406 0 1797800 -19.617406 -19.617406 0.0013899535 0.00069885343 0.0015833515 0.0018876555 -19.617406 0 1797900 -19.617406 -19.617406 -1.1157892e-05 -2.5500642e-05 -0.00025078043 0.00024280739 -19.617406 0 1798000 -19.617406 -19.617406 -4.4347243e-06 -5.9265063e-06 -3.8112764e-06 -3.5663903e-06 -19.617406 0 1798100 -19.617406 -19.617406 5.7576465e-06 6.1160242e-06 6.4490313e-06 4.7078841e-06 -19.617406 0 1798200 -19.617406 -19.617406 1.4509354e-08 -1.1797902e-08 3.1344635e-08 2.3981328e-08 -19.617406 0 1798300 -19.617406 -19.617406 1.3240209e-10 -2.4221243e-10 1.0742519e-10 5.3199351e-10 -19.617406 0 1798330 -19.617406 -19.617406 1.7388873e-10 1.6333341e-10 2.5107619e-10 1.072566e-10 -19.617406 0 Loop time of 20.2067 on 1 procs for 1361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6168757583 -19.6174061738 -19.6174061738 Force two-norm initial, final = 0.131369 1.41335e-12 Force max component initial, final = 0.128935 1.05717e-12 Final line search alpha, max atom move = 1 1.05717e-12 Iterations, force evaluations = 1361 2720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.709 | 19.709 | 19.709 | 0.0 | 97.54 Neigh | 0.079419 | 0.079419 | 0.079419 | 0.0 | 0.39 Comm | 0.11177 | 0.11177 | 0.11177 | 0.0 | 0.55 Output | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.00 Modify | 0.0014615 | 0.0014615 | 0.0014615 | 0.0 | 0.01 Other | | 0.3044 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134294 ave 134294 max 134294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134294 Ave neighs/atom = 1157.71 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 : 1798330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798330 -19.611564 -19.611564 7.5142163 -2.0649051 0.61175844 23.995796 -19.611564 0 1798400 -19.611884 -19.611884 -0.26640909 0.46841372 -0.69492574 -0.57271526 -19.611884 0 1798500 -19.611891 -19.611891 -0.462302 -0.46064258 -0.21638319 -0.70988024 -19.611891 0 1798600 -19.611895 -19.611895 -0.32474589 -0.068429124 -0.34393944 -0.56186911 -19.611895 0 1798700 -19.611896 -19.611896 0.0019679255 -0.0087104601 -0.039037263 0.0536515 -19.611896 0 1798800 -19.611896 -19.611896 0.0003035372 0.00040603575 0.000498353 6.2228453e-06 -19.611896 0 1798899 -19.611896 -19.611896 1.0666076e-05 1.1711969e-05 2.6151912e-05 -5.8656522e-06 -19.611896 0 Loop time of 8.44023 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6115642451 -19.6118957465 -19.6118957465 Force two-norm initial, final = 0.102982 1.88481e-07 Force max component initial, final = 0.101039 1.10145e-07 Final line search alpha, max atom move = 0.5 5.50724e-08 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2192 | 8.2192 | 8.2192 | 0.0 | 97.38 Neigh | 0.04507 | 0.04507 | 0.04507 | 0.0 | 0.53 Comm | 0.047462 | 0.047462 | 0.047462 | 0.0 | 0.56 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.01 Other | | 0.1277 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134301 ave 134301 max 134301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134301 Ave neighs/atom = 1157.77 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 : 1798899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798899 -19.607698 -19.607698 5.4423731 -1.5910879 0.453239 17.464968 -19.607698 0 1798900 -19.607707 -19.607707 -3.2673383 -4.1918 -3.6379939 -1.9722211 -19.607707 0 1799000 -19.607878 -19.607878 -0.25044225 -0.44823206 0.21132691 -0.51442159 -19.607878 0 1799100 -19.60788 -19.60788 0.015616354 0.0080059401 0.0024533654 0.036389758 -19.60788 0 1799200 -19.60788 -19.60788 0.0074943266 0.023197309 0.012431358 -0.013145687 -19.60788 0 1799300 -19.60788 -19.60788 0.044905969 0.035558988 0.058315805 0.040843113 -19.60788 0 1799400 -19.60788 -19.60788 -0.00075438221 -0.0014430386 0.00016816585 -0.00098827383 -19.60788 0 1799500 -19.60788 -19.60788 -8.6046416e-06 1.5049901e-05 -6.1963417e-05 2.1099592e-05 -19.60788 0 1799600 -19.60788 -19.60788 1.1669048e-06 1.2711934e-06 1.509136e-06 7.2038502e-07 -19.60788 0 1799605 -19.60788 -19.60788 9.9231427e-10 -3.7964198e-08 3.0650354e-08 1.0290787e-08 -19.60788 0 Loop time of 10.4541 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6076984186 -19.6078798192 -19.6078798192 Force two-norm initial, final = 0.0750135 2.7553e-09 Force max component initial, final = 0.0735598 6.49866e-10 Final line search alpha, max atom move = 0.5 3.24933e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.205 | 10.205 | 10.205 | 0.0 | 97.61 Neigh | 0.034203 | 0.034203 | 0.034203 | 0.0 | 0.33 Comm | 0.057288 | 0.057288 | 0.057288 | 0.0 | 0.55 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.01 Other | | 0.1569 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134306 ave 134306 max 134306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134306 Ave neighs/atom = 1157.81 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 : 1799605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799605 -19.60523 -19.60523 3.4529763 -1.0349372 0.26836193 11.125504 -19.60523 0 1799700 -19.605307 -19.605307 0.203984 0.072540391 0.21838852 0.3210231 -19.605307 0 1799800 -19.605308 -19.605308 -0.033845724 0.088300499 -0.095347755 -0.094489917 -19.605308 0 1799900 -19.605308 -19.605308 -0.012885607 -0.071949611 0.10658016 -0.073287375 -19.605308 0 1800000 -19.605309 -19.605309 -0.0057110865 -0.0087078352 -0.0010605334 -0.0073648907 -19.605309 0 1800100 -19.605309 -19.605309 0.011571938 0.011158466 -0.0010670786 0.024624426 -19.605309 0 1800200 -19.605309 -19.605309 -0.011697209 -0.012115619 -0.001067097 -0.02190891 -19.605309 0 1800300 -19.605309 -19.605309 0.0061478897 -0.0054293476 0.012787667 0.01108535 -19.605309 0 1800358 -19.605309 -19.605309 -0.00010724331 -0.0002211513 -0.00016489236 6.4313738e-05 -19.605309 0 Loop time of 11.1528 on 1 procs for 753 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.605230018 -19.6053087701 -19.6053087701 Force two-norm initial, final = 0.0478333 3.31034e-06 Force max component initial, final = 0.0468683 9.31772e-07 Final line search alpha, max atom move = 1 9.31772e-07 Iterations, force evaluations = 753 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.896 | 10.896 | 10.896 | 0.0 | 97.70 Neigh | 0.026274 | 0.026274 | 0.026274 | 0.0 | 0.24 Comm | 0.060725 | 0.060725 | 0.060725 | 0.0 | 0.54 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.01 Other | | 0.1686 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134289 ave 134289 max 134289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134289 Ave neighs/atom = 1157.66 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 : 1800358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800358 -19.604125 -19.604125 1.5500806 -0.48178026 0.12588356 5.0061386 -19.604125 0 1800400 -19.604145 -19.604145 -0.095310426 -0.10063455 -0.11614373 -0.069152999 -19.604145 0 1800500 -19.604146 -19.604146 0.047971452 0.068322534 0.039069414 0.036522409 -19.604146 0 1800600 -19.604147 -19.604147 0.063145646 0.040860568 0.10382371 0.044752663 -19.604147 0 1800700 -19.604147 -19.604147 -0.010108213 -0.023065543 -0.015088577 0.0078294808 -19.604147 0 1800800 -19.604147 -19.604147 0.0013961938 0.00077455207 0.0042654327 -0.00085140324 -19.604147 0 1800900 -19.604147 -19.604147 -0.0010914546 -0.0004311337 -0.0015666278 -0.0012766024 -19.604147 0 1801000 -19.604147 -19.604147 -0.00015960286 -0.00062506429 -0.0030024771 0.0031487328 -19.604147 0 1801064 -19.604147 -19.604147 3.4173819e-05 3.69593e-05 3.2430007e-05 3.313215e-05 -19.604147 0 Loop time of 10.432 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6041252125 -19.6041466556 -19.6041466556 Force two-norm initial, final = 0.0216397 1.01075e-06 Force max component initial, final = 0.0210921 2.62191e-07 Final line search alpha, max atom move = 0.5 1.31095e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.197 | 10.197 | 10.197 | 0.0 | 97.75 Neigh | 0.018828 | 0.018828 | 0.018828 | 0.0 | 0.18 Comm | 0.056607 | 0.056607 | 0.056607 | 0.0 | 0.54 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.01 Other | | 0.1587 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134289 ave 134289 max 134289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134289 Ave neighs/atom = 1157.66 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 : 1801064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801064 -19.60437 -19.60437 -0.27774936 0.13070562 -0.039545016 -0.9244087 -19.60437 0 1801100 -19.604376 -19.604376 -0.011253768 0.1232875 -0.30568649 0.14863769 -19.604376 0 1801200 -19.604377 -19.604377 0.025671474 0.016520857 -0.041721751 0.10221532 -19.604377 0 1801300 -19.604377 -19.604377 -0.021322327 -0.086924232 -0.029756741 0.052713993 -19.604377 0 1801400 -19.604377 -19.604377 0.009264149 -0.0016511215 0.024106853 0.0053367154 -19.604377 0 1801500 -19.604377 -19.604377 -0.0018432214 0.0040326114 0.0059128386 -0.015475114 -19.604377 0 1801600 -19.604377 -19.604377 0.0019346182 0.0021781494 0.0075115258 -0.0038858205 -19.604377 0 1801700 -19.604377 -19.604377 0.0048649627 0.0033163599 0.005107976 0.0061705522 -19.604377 0 1801800 -19.604377 -19.604377 0.0035780811 0.0057831533 -0.0073251514 0.012276241 -19.604377 0 1801900 -19.604377 -19.604377 -4.2780554e-05 0.00013018199 0.0017101973 -0.001968721 -19.604377 0 1801951 -19.604377 -19.604377 -0.00052080606 0.00027647814 -0.001338824 -0.00050007234 -19.604377 0 Loop time of 13.087 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.604369766 -19.6043768912 -19.6043768912 Force two-norm initial, final = 0.00464867 6.16733e-06 Force max component initial, final = 0.00389498 5.64106e-06 Final line search alpha, max atom move = 1 5.64106e-06 Iterations, force evaluations = 887 1773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.81 | 12.81 | 12.81 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076982 | 0.076982 | 0.076982 | 0.0 | 0.59 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.01 Other | | 0.1986 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134277 ave 134277 max 134277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134277 Ave neighs/atom = 1157.56 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801951 -19.605968 -19.605968 -2.1021336 0.63579596 -0.19252485 -6.7496718 -19.605968 0 1802000 -19.606001 -19.606001 0.099073918 0.050149401 0.16942286 0.077649496 -19.606001 0 1802100 -19.606002 -19.606002 -0.027283863 -0.062976333 -0.10039991 0.081524658 -19.606002 0 1802200 -19.606002 -19.606002 -0.0078017542 -0.025935588 -0.040258388 0.042788714 -19.606002 0 1802300 -19.606002 -19.606002 0.031592381 -0.0080789665 0.05252289 0.050333221 -19.606002 0 1802400 -19.606002 -19.606002 -0.0017123714 0.0058085565 -0.0063014457 -0.004644225 -19.606002 0 1802500 -19.606002 -19.606002 0.011344204 0.014301168 0.006169547 0.013561898 -19.606002 0 1802600 -19.606002 -19.606002 -0.00033423254 -0.00067864683 0.00020110817 -0.00052515896 -19.606002 0 1802700 -19.606002 -19.606002 0.00017654468 0.00014564496 0.00047619732 -9.2208242e-05 -19.606002 0 1802800 -19.606002 -19.606002 1.2752297e-06 6.7891208e-07 7.7247987e-07 2.374297e-06 -19.606002 0 1802820 -19.606002 -19.606002 1.9181414e-06 2.0042302e-06 2.3418525e-06 1.4083415e-06 -19.606002 0 Loop time of 12.8332 on 1 procs for 869 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.605967906 -19.6060024319 -19.6060024319 Force two-norm initial, final = 0.0290771 3.0105e-08 Force max component initial, final = 0.0284393 9.86651e-09 Final line search alpha, max atom move = 1 9.86651e-09 Iterations, force evaluations = 869 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.549 | 12.549 | 12.549 | 0.0 | 97.79 Neigh | 0.018709 | 0.018709 | 0.018709 | 0.0 | 0.15 Comm | 0.069277 | 0.069277 | 0.069277 | 0.0 | 0.54 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.01 Other | | 0.195 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134280 ave 134280 max 134280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134280 Ave neighs/atom = 1157.59 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 : 1802820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802820 -19.608943 -19.608943 -3.8594851 1.1731143 -0.33214475 -12.419425 -19.608943 0 1802900 -19.609044 -19.609044 -0.048236417 -0.1672814 0.041642995 -0.019070845 -19.609044 0 1803000 -19.609046 -19.609046 -0.010016485 0.030522712 -0.054129568 -0.0064425994 -19.609046 0 1803100 -19.609046 -19.609046 -0.00087915766 -0.057488724 0.046548905 0.0083023462 -19.609046 0 1803200 -19.609046 -19.609046 -0.006994421 -0.0069060809 -0.009164526 -0.0049126561 -19.609046 0 1803300 -19.609046 -19.609046 -0.00018424968 0.00016419767 -0.0022230989 0.0015061522 -19.609046 0 1803400 -19.609046 -19.609046 -8.5533498e-06 0.00025256704 5.4159248e-06 -0.00028364301 -19.609046 0 1803416 -19.609046 -19.609046 -1.352436e-05 3.6271646e-05 -0.00049731388 0.00042046916 -19.609046 0 Loop time of 8.84892 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6089432258 -19.6090460539 -19.6090460539 Force two-norm initial, final = 0.0533772 2.77778e-06 Force max component initial, final = 0.0523242 2.09494e-06 Final line search alpha, max atom move = 1 2.09494e-06 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6358 | 8.6358 | 8.6358 | 0.0 | 97.59 Neigh | 0.029861 | 0.029861 | 0.029861 | 0.0 | 0.34 Comm | 0.048546 | 0.048546 | 0.048546 | 0.0 | 0.55 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.01 Other | | 0.1339 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134280 ave 134280 max 134280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134280 Ave neighs/atom = 1157.59 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 : 1803416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803416 -19.613336 -19.613336 -5.6088348 1.5929834 -0.47905421 -17.940434 -19.613336 0 1803500 -19.613543 -19.613543 0.31848399 0.99499819 -0.39777138 0.35822517 -19.613543 0 1803600 -19.613547 -19.613547 -0.098573661 -0.19518656 -0.081700789 -0.018833632 -19.613547 0 1803700 -19.613548 -19.613548 -0.01863902 0.10549513 0.055246884 -0.21665907 -19.613548 0 1803800 -19.613548 -19.613548 0.026340111 0.013383116 -0.0073601136 0.07299733 -19.613548 0 1803900 -19.613548 -19.613548 0.026945834 0.038481896 0.014528117 0.02782749 -19.613548 0 1804000 -19.613548 -19.613548 -0.0021815971 -0.010907728 5.1947642e-05 0.0043109893 -19.613548 0 1804100 -19.613548 -19.613548 -0.00040985046 -0.0021886659 -0.00017832332 0.0011374379 -19.613548 0 1804200 -19.613548 -19.613548 -1.5684834e-05 2.0980108e-05 1.4161109e-05 -8.2195718e-05 -19.613548 0 1804241 -19.613548 -19.613548 -0.00020565954 -0.00062435946 -2.9229324e-05 3.661015e-05 -19.613548 0 Loop time of 12.2148 on 1 procs for 825 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6133364428 -19.6135484028 -19.6135484028 Force two-norm initial, final = 0.0770297 2.63852e-06 Force max component initial, final = 0.0755731 2.62944e-06 Final line search alpha, max atom move = 1 2.62944e-06 Iterations, force evaluations = 825 1649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.912 | 11.912 | 11.912 | 0.0 | 97.52 Neigh | 0.048427 | 0.048427 | 0.048427 | 0.0 | 0.40 Comm | 0.06814 | 0.06814 | 0.06814 | 0.0 | 0.56 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.01 Other | | 0.1851 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134281 ave 134281 max 134281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134281 Ave neighs/atom = 1157.59 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 : 1804241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804241 -19.619201 -19.619201 -7.3464161 1.9141771 -0.60375164 -23.349674 -19.619201 0 1804300 -19.619541 -19.619541 -0.31843979 -1.2026891 -0.09026065 0.33763037 -19.619541 0 1804400 -19.619562 -19.619562 0.12108823 0.080727372 0.13122564 0.15131168 -19.619562 0 1804500 -19.619563 -19.619563 0.017529578 -0.06042193 0.064614092 0.048396571 -19.619563 0 1804600 -19.619563 -19.619563 0.018954695 0.025967924 0.011836522 0.019059638 -19.619563 0 1804700 -19.619563 -19.619563 0.0063946556 0.034053131 0.030149342 -0.045018507 -19.619563 0 1804800 -19.619563 -19.619563 0.0007890523 0.00076669627 -0.00074236513 0.0023428258 -19.619563 0 1804900 -19.619563 -19.619563 0.00042674751 -1.1581698e-05 0.00090403123 0.00038779299 -19.619563 0 1805000 -19.619563 -19.619563 0.00029123232 -0.00031973391 0.0020453184 -0.00085188755 -19.619563 0 1805100 -19.619563 -19.619563 -2.2058992e-05 -1.8271481e-05 -1.1315645e-05 -3.6589848e-05 -19.619563 0 1805200 -19.619563 -19.619563 -2.222274e-08 -7.1823214e-08 -3.9926477e-08 4.5081471e-08 -19.619563 0 1805300 -19.619563 -19.619563 -4.2157434e-10 -5.8843066e-09 4.3718359e-09 2.4774772e-10 -19.619563 0 1805400 -19.619563 -19.619563 1.3949082e-09 2.6512407e-10 2.4912332e-09 1.4283673e-09 -19.619563 0 1805500 -19.619563 -19.619563 2.3654182e-10 -1.8546374e-09 1.9473033e-09 6.1695958e-10 -19.619563 0 1805563 -19.619563 -19.619563 5.1641401e-10 1.4780818e-11 2.4240377e-09 -8.8957644e-10 -19.619563 0 Loop time of 19.6034 on 1 procs for 1322 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6192011974 -19.6195632684 -19.6195632684 Force two-norm initial, final = 0.100173 1.15276e-11 Force max component initial, final = 0.0983372 1.02062e-11 Final line search alpha, max atom move = 1 1.02062e-11 Iterations, force evaluations = 1322 2642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.111 | 19.111 | 19.111 | 0.0 | 97.49 Neigh | 0.084939 | 0.084939 | 0.084939 | 0.0 | 0.43 Comm | 0.10882 | 0.10882 | 0.10882 | 0.0 | 0.56 Output | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.00 Modify | 0.0013998 | 0.0013998 | 0.0013998 | 0.0 | 0.01 Other | | 0.2964 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134393 ave 134393 max 134393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134393 Ave neighs/atom = 1158.56 Neighbor list builds = 45 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805563 -19.626595 -19.626595 -9.0385777 2.1566201 -0.70610941 -28.566244 -19.626595 0 1805600 -19.627078 -19.627078 -2.5584209 -0.71208626 -9.9003225 2.9371459 -19.627078 0 1805700 -19.627145 -19.627145 0.44583559 -0.0051707401 0.64601238 0.69666512 -19.627145 0 1805800 -19.627146 -19.627146 -0.034533346 -0.014121423 -0.022649266 -0.06682935 -19.627146 0 1805900 -19.627146 -19.627146 0.00064280224 -0.034782186 0.00083786308 0.03587273 -19.627146 0 1806000 -19.627146 -19.627146 0.0021153387 -0.0016083992 0.004424811 0.0035296043 -19.627146 0 1806100 -19.627146 -19.627146 6.409121e-05 -1.820172e-05 0.00021212636 -1.6510115e-06 -19.627146 0 1806200 -19.627146 -19.627146 1.9776047e-05 2.5033238e-05 1.5710882e-05 1.8584022e-05 -19.627146 0 1806269 -19.627146 -19.627146 1.6446832e-09 4.2454187e-08 -6.0352801e-08 2.2832663e-08 -19.627146 0 Loop time of 10.5328 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6265947389 -19.6271457445 -19.6271457445 Force two-norm initial, final = 0.122471 7.34938e-09 Force max component initial, final = 0.120272 1.68177e-09 Final line search alpha, max atom move = 0.5 8.40885e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.226 | 10.226 | 10.226 | 0.0 | 97.09 Neigh | 0.086451 | 0.086451 | 0.086451 | 0.0 | 0.82 Comm | 0.060409 | 0.060409 | 0.060409 | 0.0 | 0.57 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.00 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.01 Other | | 0.1585 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134403 ave 134403 max 134403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134403 Ave neighs/atom = 1158.65 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 : 1806269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806269 -19.635559 -19.635559 -10.755778 2.1506353 -0.80329406 -33.614675 -19.635559 0 1806300 -19.636254 -19.636254 -0.91024774 -0.050560904 -1.8097715 -0.87041081 -19.636254 0 1806400 -19.636334 -19.636334 -0.0067592146 0.0029304447 -0.012625556 -0.010582532 -19.636334 0 1806500 -19.636334 -19.636334 0.009496658 0.017828761 -0.019525017 0.03018623 -19.636334 0 1806600 -19.636334 -19.636334 -0.0021544498 0.0033474538 -0.0031780695 -0.0066327336 -19.636334 0 1806700 -19.636334 -19.636334 0.019984791 0.031742005 0.0011308691 0.027081501 -19.636334 0 1806800 -19.636334 -19.636334 -9.1958202e-05 0.00092872024 -0.00048820004 -0.0007163948 -19.636334 0 1806900 -19.636334 -19.636334 -8.4597478e-06 -1.3280979e-05 8.4331791e-06 -2.0531443e-05 -19.636334 0 1806975 -19.636334 -19.636334 -2.5035846e-09 1.3491945e-08 4.3335139e-08 -6.4337837e-08 -19.636334 0 Loop time of 10.521 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6355587647 -19.6363341474 -19.6363341474 Force two-norm initial, final = 0.143972 5.84554e-09 Force max component initial, final = 0.141476 1.34473e-09 Final line search alpha, max atom move = 0.5 6.72365e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.21 | 10.21 | 10.21 | 0.0 | 97.04 Neigh | 0.090369 | 0.090369 | 0.090369 | 0.0 | 0.86 Comm | 0.061155 | 0.061155 | 0.061155 | 0.0 | 0.58 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.01 Other | | 0.1585 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134415 ave 134415 max 134415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134415 Ave neighs/atom = 1158.75 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806975 -19.646094 -19.646094 -12.347375 1.9469304 -0.81679829 -38.172259 -19.646094 0 1807000 -19.647017 -19.647017 -0.071704639 0.096716492 -0.8236436 0.51181319 -19.647017 0 1807100 -19.6471 -19.6471 -0.12523722 1.2304601 -0.17897569 -1.427196 -19.6471 0 1807200 -19.647108 -19.647108 0.14428807 0.3157772 -0.019294321 0.13638135 -19.647108 0 1807300 -19.64711 -19.64711 0.20023056 0.33907908 0.26932371 -0.0077111073 -19.64711 0 1807400 -19.647114 -19.647114 0.083053146 -0.010351848 0.18769778 0.071813512 -19.647114 0 1807500 -19.647114 -19.647114 -0.0005599903 -0.012958809 -0.0070480698 0.018326908 -19.647114 0 1807600 -19.647114 -19.647114 0.00091346243 0.00068810832 -0.0018307675 0.0038830464 -19.647114 0 1807681 -19.647114 -19.647114 -4.4691236e-06 -6.3840746e-06 -2.8628427e-07 -6.7370119e-06 -19.647114 0 Loop time of 10.5227 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6460943909 -19.6471141227 -19.6471141227 Force two-norm initial, final = 0.163341 9.60296e-07 Force max component initial, final = 0.16059 2.18055e-07 Final line search alpha, max atom move = 0.5 1.09027e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.218 | 10.218 | 10.218 | 0.0 | 97.11 Neigh | 0.084027 | 0.084027 | 0.084027 | 0.0 | 0.80 Comm | 0.060304 | 0.060304 | 0.060304 | 0.0 | 0.57 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.00 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.01 Other | | 0.159 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134441 ave 134441 max 134441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134441 Ave neighs/atom = 1158.97 Neighbor list builds = 45 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 : 1807681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807681 -19.658099 -19.658099 -13.725691 1.4831561 -0.73016495 -41.930064 -19.658099 0 1807700 -19.659166 -19.659166 1.1202778 0.67110227 1.9726215 0.71710969 -19.659166 0 1807800 -19.659354 -19.659354 0.10303147 -0.0033156059 -0.44414263 0.75655265 -19.659354 0 1807900 -19.659356 -19.659356 -0.0026727755 -0.035626571 0.012960021 0.014648223 -19.659356 0 1808000 -19.659356 -19.659356 -0.074980934 -0.13651175 -0.023123578 -0.065307479 -19.659356 0 1808100 -19.659356 -19.659356 -0.0052556308 -0.0033992176 -0.0084973102 -0.0038703646 -19.659356 0 1808200 -19.659356 -19.659356 -0.0024866239 0.0026456693 -0.0041917993 -0.0059137416 -19.659356 0 1808300 -19.659356 -19.659356 5.2377054e-05 6.100717e-05 0.00014473743 -4.8613438e-05 -19.659356 0 1808400 -19.659356 -19.659356 2.0688224e-06 3.3519051e-06 3.2864266e-06 -4.3186445e-07 -19.659356 0 1808431 -19.659356 -19.659356 2.0147114e-08 3.3560266e-09 -6.3826597e-09 6.3467975e-08 -19.659356 0 Loop time of 11.2114 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6580994579 -19.6593558454 -19.6593558454 Force two-norm initial, final = 0.179268 5.98774e-10 Force max component initial, final = 0.176315 2.66889e-10 Final line search alpha, max atom move = 0.5 1.33445e-10 Iterations, force evaluations = 750 1497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.865 | 10.865 | 10.865 | 0.0 | 96.91 Neigh | 0.11157 | 0.11157 | 0.11157 | 0.0 | 1.00 Comm | 0.065339 | 0.065339 | 0.065339 | 0.0 | 0.58 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.01 Other | | 0.1683 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134554 ave 134554 max 134554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134554 Ave neighs/atom = 1159.95 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1808431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808431 -19.671283 -19.671283 -14.704456 0.69935223 -0.48559077 -44.32713 -19.671283 0 1808500 -19.672668 -19.672668 0.27505223 -0.098652899 0.51670326 0.40710633 -19.672668 0 1808600 -19.672707 -19.672707 -0.96813015 -1.4010619 -0.22475308 -1.2785755 -19.672707 0 1808700 -19.67271 -19.67271 -0.28887473 0.099099498 -0.68236125 -0.28336243 -19.67271 0 1808800 -19.672716 -19.672716 0.0843238 0.021248249 0.63729731 -0.40557416 -19.672716 0 1808900 -19.672717 -19.672717 -0.0023014263 0.017141052 -0.012216733 -0.011828598 -19.672717 0 1809000 -19.672717 -19.672717 -0.00059688896 -0.00014913925 -0.001042265 -0.00059926265 -19.672717 0 1809100 -19.672717 -19.672717 -0.00044368477 -0.00049282594 6.2817628e-05 -0.00090104599 -19.672717 0 1809111 -19.672717 -19.672717 8.0303414e-05 -0.00038476063 -3.5808763e-06 0.00062925175 -19.672717 0 Loop time of 10.2215 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6712830229 -19.6727166753 -19.6727166753 Force two-norm initial, final = 0.189388 3.14433e-06 Force max component initial, final = 0.186297 2.64474e-06 Final line search alpha, max atom move = 1 2.64474e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8978 | 9.8978 | 9.8978 | 0.0 | 96.83 Neigh | 0.10994 | 0.10994 | 0.10994 | 0.0 | 1.08 Comm | 0.059781 | 0.059781 | 0.059781 | 0.0 | 0.58 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.01 Other | | 0.1529 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134641 ave 134641 max 134641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134641 Ave neighs/atom = 1160.7 Neighbor list builds = 59 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 : 1809111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809111 -19.685036 -19.685036 -15.008666 -0.49629818 0.02223597 -44.551934 -19.685036 0 1809200 -19.686494 -19.686494 -4.0340524 -4.923146 1.0440269 -8.2230381 -19.686494 0 1809300 -19.686508 -19.686508 0.019635415 0.30636454 0.17443504 -0.42189333 -19.686508 0 1809400 -19.686509 -19.686509 -0.03233288 0.16066232 -0.12996689 -0.12769407 -19.686509 0 1809500 -19.68651 -19.68651 -0.009914165 -0.0097333376 -0.011626072 -0.008383085 -19.68651 0 1809600 -19.68651 -19.68651 0.0004001522 0.0014047529 6.2146132e-05 -0.00026644244 -19.68651 0 1809700 -19.68651 -19.68651 8.9253799e-05 1.8976475e-05 0.00013590004 0.00011288488 -19.68651 0 1809800 -19.68651 -19.68651 4.4514324e-06 7.8457795e-06 -4.5265371e-06 1.0035055e-05 -19.68651 0 1809817 -19.68651 -19.68651 5.5253667e-09 -3.2811992e-07 4.0209266e-08 3.0448675e-07 -19.68651 0 Loop time of 10.565 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6850356444 -19.6865096807 -19.6865096807 Force two-norm initial, final = 0.190311 4.19425e-08 Force max component initial, final = 0.18714 1.03672e-08 Final line search alpha, max atom move = 0.5 5.18361e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.249 | 10.249 | 10.249 | 0.0 | 97.01 Neigh | 0.096411 | 0.096411 | 0.096411 | 0.0 | 0.91 Comm | 0.060843 | 0.060843 | 0.060843 | 0.0 | 0.58 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.00 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.01 Other | | 0.1578 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134687 ave 134687 max 134687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134687 Ave neighs/atom = 1161.09 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 : 1809817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809817 -19.698288 -19.698288 -14.192012 -2.0397039 0.9169041 -41.453235 -19.698288 0 1809900 -19.699542 -19.699542 0.21998536 1.3244801 0.79712823 -1.4616523 -19.699542 0 1810000 -19.69958 -19.69958 -0.31547516 0.043138323 -0.19426707 -0.79529673 -19.69958 0 1810100 -19.699581 -19.699581 0.063356173 0.21760772 -0.074508471 0.046969266 -19.699581 0 1810200 -19.699583 -19.699583 0.0020221327 0.0025415027 0.0015948716 0.001930024 -19.699583 0 1810300 -19.699583 -19.699583 -0.028281385 -0.021110571 -0.029879575 -0.03385401 -19.699583 0 1810400 -19.699583 -19.699583 -0.03365758 -0.052001523 -0.021497299 -0.027473918 -19.699583 0 1810500 -19.699583 -19.699583 0.0094234892 0.020698216 -0.0072812672 0.014853519 -19.699583 0 1810600 -19.699583 -19.699583 0.002401878 -7.4981828e-05 0.00028272543 0.0069978904 -19.699583 0 1810700 -19.699583 -19.699583 -0.0010362618 -0.0019092058 -0.0018719814 0.00067240193 -19.699583 0 1810800 -19.699583 -19.699583 -0.00021191848 -0.0001007271 -6.1942932e-05 -0.0004730854 -19.699583 0 1810874 -19.699583 -19.699583 -2.6629322e-08 -3.2650908e-07 2.4841925e-07 -1.7981346e-09 -19.699583 0 Loop time of 15.7942 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6982884983 -19.6995834162 -19.6995834162 Force two-norm initial, final = 0.177315 6.96787e-08 Force max component initial, final = 0.174031 1.74585e-08 Final line search alpha, max atom move = 0.5 8.72924e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.349 | 15.349 | 15.349 | 0.0 | 97.18 Neigh | 0.11723 | 0.11723 | 0.11723 | 0.0 | 0.74 Comm | 0.08979 | 0.08979 | 0.08979 | 0.0 | 0.57 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.01 Other | | 0.2367 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134771 ave 134771 max 134771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134771 Ave neighs/atom = 1161.82 Neighbor list builds = 63 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810874 -19.70947 -19.70947 -11.831489 -3.8504946 2.271342 -33.915315 -19.70947 0 1810900 -19.710251 -19.710251 -4.898951 -5.1983148 -0.64642642 -8.8521119 -19.710251 0 1811000 -19.710352 -19.710352 0.032163217 0.051059629 0.42397538 -0.37854535 -19.710352 0 1811100 -19.710354 -19.710354 0.098308433 0.025638907 0.25427896 0.01500743 -19.710354 0 1811200 -19.710355 -19.710355 0.099405581 0.18387102 0.022382137 0.091963586 -19.710355 0 1811300 -19.710356 -19.710356 0.023929104 0.016403993 0.00017172874 0.05521159 -19.710356 0 1811400 -19.710356 -19.710356 0.00038392839 0.003636593 0.0074036599 -0.0098884677 -19.710356 0 1811500 -19.710356 -19.710356 -0.00023583882 -0.0003003683 -0.00042011353 1.2965364e-05 -19.710356 0 1811583 -19.710356 -19.710356 4.4024479e-08 -5.2647714e-07 -8.9782518e-07 1.5563758e-06 -19.710356 0 Loop time of 10.6157 on 1 procs for 709 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 = -19.709469935 -19.7103557728 -19.7103557728 Force two-norm initial, final = 0.146128 2.75457e-08 Force max component initial, final = 0.142316 6.53142e-09 Final line search alpha, max atom move = 0.5 3.26571e-09 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.289 | 10.289 | 10.289 | 0.0 | 96.93 Neigh | 0.10498 | 0.10498 | 0.10498 | 0.0 | 0.99 Comm | 0.061663 | 0.061663 | 0.061663 | 0.0 | 0.58 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.00077724 | 0.00077724 | 0.00077724 | 0.0 | 0.01 Other | | 0.1587 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134847 ave 134847 max 134847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134847 Ave neighs/atom = 1162.47 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811583 -19.716804 -19.716804 -7.7194311 -5.6362574 4.050356 -21.572392 -19.716804 0 1811600 -19.717132 -19.717132 1.8139462 8.0883314 -2.1623638 -0.484129 -19.717132 0 1811700 -19.717199 -19.717199 -0.096396031 -0.15288946 -0.040416964 -0.095881668 -19.717199 0 1811800 -19.7172 -19.7172 0.034471018 -0.049275239 0.14910383 0.0035844652 -19.7172 0 1811900 -19.717201 -19.717201 0.0067497443 -0.062563743 0.042798903 0.040014074 -19.717201 0 1812000 -19.717201 -19.717201 0.0039243833 -0.015290029 0.0003934964 0.026669682 -19.717201 0 1812100 -19.717201 -19.717201 -0.00039597931 0.00044231549 -0.00044654455 -0.0011837089 -19.717201 0 1812200 -19.717201 -19.717201 5.8617622e-06 -1.2034149e-05 -1.3206948e-06 3.0940131e-05 -19.717201 0 1812246 -19.717201 -19.717201 -2.2556554e-05 -7.3501231e-05 -9.5985454e-06 1.5430116e-05 -19.717201 0 Loop time of 9.93604 on 1 procs for 663 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7168039094 -19.7172010497 -19.7172010497 Force two-norm initial, final = 0.0968543 3.19023e-07 Force max component initial, final = 0.0904877 3.08244e-07 Final line search alpha, max atom move = 1 3.08244e-07 Iterations, force evaluations = 663 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6609 | 9.6609 | 9.6609 | 0.0 | 97.23 Neigh | 0.070576 | 0.070576 | 0.070576 | 0.0 | 0.71 Comm | 0.055644 | 0.055644 | 0.055644 | 0.0 | 0.56 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.00 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.01 Other | | 0.148 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134888 ave 134888 max 134888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134888 Ave neighs/atom = 1162.83 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 : 1812246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812246 -19.719063 -19.719063 -2.3007955 -7.0058033 5.9921034 -5.8886867 -19.719063 0 1812300 -19.719147 -19.719147 0.58857059 0.48732403 1.0375411 0.24084665 -19.719147 0 1812400 -19.719152 -19.719152 0.36546625 0.1583229 0.35087006 0.5872058 -19.719152 0 1812500 -19.719154 -19.719154 0.24202967 0.30863303 0.226284 0.19117199 -19.719154 0 1812600 -19.719156 -19.719156 -0.47146275 -0.65401846 -0.38826627 -0.37210353 -19.719156 0 1812700 -19.719157 -19.719157 0.034835742 0.025032061 0.026419058 0.053056108 -19.719157 0 1812800 -19.719157 -19.719157 -0.014761499 -0.022258369 -0.045221839 0.023195712 -19.719157 0 1812900 -19.719157 -19.719157 -0.00045144424 0.001668114 0.0019997745 -0.0050222212 -19.719157 0 1813000 -19.719157 -19.719157 -0.00010048411 -0.00041199329 0.00014442591 -3.3884941e-05 -19.719157 0 1813100 -19.719157 -19.719157 -6.5677721e-05 -0.000133568 1.7069371e-05 -8.0534533e-05 -19.719157 0 1813200 -19.719157 -19.719157 1.7953028e-05 8.9927585e-06 2.6596936e-05 1.8269388e-05 -19.719157 0 1813300 -19.719157 -19.719157 7.3038111e-08 -3.4910297e-09 1.1009254e-07 1.1251282e-07 -19.719157 0 1813400 -19.719157 -19.719157 -3.0198959e-08 3.3169792e-08 -1.3967877e-07 1.5912101e-08 -19.719157 0 1813500 -19.719157 -19.719157 6.4849572e-10 3.6436617e-09 -1.3138488e-09 -3.8432581e-10 -19.719157 0 1813582 -19.719157 -19.719157 -5.1370463e-11 -1.1140064e-10 6.3026669e-11 -1.0573742e-10 -19.719157 0 Loop time of 19.8205 on 1 procs for 1336 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7190632909 -19.719156785 -19.719156785 Force two-norm initial, final = 0.0467609 1.09822e-12 Force max component initial, final = 0.0293796 4.67194e-13 Final line search alpha, max atom move = 1 4.67194e-13 Iterations, force evaluations = 1336 2669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.376 | 19.376 | 19.376 | 0.0 | 97.76 Neigh | 0.03683 | 0.03683 | 0.03683 | 0.0 | 0.19 Comm | 0.10808 | 0.10808 | 0.10808 | 0.0 | 0.55 Output | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.00 Modify | 0.0014157 | 0.0014157 | 0.0014157 | 0.0 | 0.01 Other | | 0.298 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134902 ave 134902 max 134902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134902 Ave neighs/atom = 1162.95 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 : 1813582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813582 -19.716329 -19.716329 3.176521 -7.7341071 7.5651392 9.6985309 -19.716329 0 1813600 -19.716425 -19.716425 -0.41761905 -0.28295641 -1.0700595 0.10015877 -19.716425 0 1813700 -19.716441 -19.716441 0.22492741 0.32396128 0.41665712 -0.065836159 -19.716441 0 1813800 -19.716442 -19.716442 0.056248442 0.042233549 0.024557771 0.101954 -19.716442 0 1813900 -19.716442 -19.716442 -0.021738612 -0.034945799 -0.04760904 0.017339004 -19.716442 0 1814000 -19.716442 -19.716442 -0.00072388561 0.0020546162 -0.0012424311 -0.0029838419 -19.716442 0 1814100 -19.716442 -19.716442 -0.00074336286 0.00037974046 -0.0011349001 -0.0014749289 -19.716442 0 1814200 -19.716442 -19.716442 -1.9222747e-06 -4.9081913e-06 8.8947161e-06 -9.7533491e-06 -19.716442 0 1814300 -19.716442 -19.716442 8.610441e-07 6.6828462e-07 7.9371798e-07 1.1211297e-06 -19.716442 0 1814400 -19.716442 -19.716442 2.9988464e-07 5.1522142e-07 2.0052618e-07 1.8390633e-07 -19.716442 0 1814500 -19.716442 -19.716442 5.8451016e-10 -4.2581499e-10 4.0902176e-09 -1.9108722e-09 -19.716442 0 1814509 -19.716442 -19.716442 1.5776901e-08 -1.6200219e-08 5.8940788e-09 5.7636843e-08 -19.716442 0 Loop time of 13.7831 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7163292288 -19.7164424142 -19.7164424142 Force two-norm initial, final = 0.0618099 2.52478e-10 Force max component initial, final = 0.0406691 2.41682e-10 Final line search alpha, max atom move = 1 2.41682e-10 Iterations, force evaluations = 927 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.486 | 13.486 | 13.486 | 0.0 | 97.84 Neigh | 0.014835 | 0.014835 | 0.014835 | 0.0 | 0.11 Comm | 0.073477 | 0.073477 | 0.073477 | 0.0 | 0.53 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.00 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.01 Other | | 0.2079 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134883 ave 134883 max 134883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134883 Ave neighs/atom = 1162.78 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 : 1814509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814509 -19.709966 -19.709966 7.4867518 -7.7970247 8.3894253 21.867855 -19.709966 0 1814600 -19.710295 -19.710295 0.030728107 1.3554077 -0.40924601 -0.85397735 -19.710295 0 1814700 -19.710298 -19.710298 -0.025720981 -0.0032837856 -0.024395474 -0.049483682 -19.710298 0 1814800 -19.710299 -19.710299 -0.012498276 -0.047923812 0.020572286 -0.010143302 -19.710299 0 1814900 -19.710299 -19.710299 0.02301617 0.029963814 0.031512264 0.0075724304 -19.710299 0 1815000 -19.710299 -19.710299 0.00095393437 0.0018241181 0.0016171544 -0.00057946939 -19.710299 0 1815100 -19.710299 -19.710299 -4.1026979e-05 -3.0701912e-05 -2.9684737e-05 -6.2694289e-05 -19.710299 0 1815200 -19.710299 -19.710299 -8.8206748e-06 -2.7672091e-05 -2.8500819e-05 2.9710886e-05 -19.710299 0 1815234 -19.710299 -19.710299 3.4901246e-06 1.2111568e-05 2.0310706e-06 -3.6722643e-06 -19.710299 0 Loop time of 10.821 on 1 procs for 725 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7099663905 -19.7102986148 -19.7102986148 Force two-norm initial, final = 0.105126 7.53058e-08 Force max component initial, final = 0.0917071 5.08127e-08 Final line search alpha, max atom move = 0.5 2.54063e-08 Iterations, force evaluations = 725 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.532 | 10.532 | 10.532 | 0.0 | 97.33 Neigh | 0.06441 | 0.06441 | 0.06441 | 0.0 | 0.60 Comm | 0.060524 | 0.060524 | 0.060524 | 0.0 | 0.56 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.01 Other | | 0.1626 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134871 ave 134871 max 134871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134871 Ave neighs/atom = 1162.68 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 : 1815234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815234 -19.7018 -19.7018 9.9484516 -7.3369486 8.3633341 28.818969 -19.7018 0 1815300 -19.70232 -19.70232 -0.22681633 -0.16813643 -0.12610048 -0.38621208 -19.70232 0 1815400 -19.702328 -19.702328 0.04281507 0.076937596 0.0074544994 0.044053115 -19.702328 0 1815500 -19.702328 -19.702328 0.008779554 -0.0040779067 0.016293002 0.014123566 -19.702328 0 1815600 -19.702328 -19.702328 -0.012665688 0.028001367 -0.040886436 -0.025111995 -19.702328 0 1815700 -19.702328 -19.702328 -0.00026395 -0.00065317523 -0.00012627406 -1.24007e-05 -19.702328 0 1815800 -19.702328 -19.702328 -0.00036615491 0.00012827375 -0.00059151291 -0.00063522558 -19.702328 0 1815855 -19.702328 -19.702328 3.4975447e-05 0.0001550353 -6.318676e-05 1.30778e-05 -19.702328 0 Loop time of 9.265 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7017998231 -19.702328173 -19.702328173 Force two-norm initial, final = 0.131658 7.21286e-07 Force max component initial, final = 0.120883 6.50602e-07 Final line search alpha, max atom move = 1 6.50602e-07 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0193 | 9.0193 | 9.0193 | 0.0 | 97.35 Neigh | 0.053615 | 0.053615 | 0.053615 | 0.0 | 0.58 Comm | 0.051776 | 0.051776 | 0.051776 | 0.0 | 0.56 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.01 Other | | 0.1394 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134795 ave 134795 max 134795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134795 Ave neighs/atom = 1162.03 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 : 1815855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815855 -19.709797 -19.709797 -8.9556345 -1.4473271 -0.0092073777 -25.410369 -19.709797 0 1815900 -19.710233 -19.710233 -1.9084205 -1.65228 -2.8771803 -1.1958012 -19.710233 0 1816000 -19.710259 -19.710259 -0.28997887 0.2104565 0.065944712 -1.1463378 -19.710259 0 1816100 -19.710262 -19.710262 -0.0028255687 0.083925765 0.18236667 -0.27476914 -19.710262 0 1816200 -19.710263 -19.710263 -0.19401046 0.03593587 -0.37825121 -0.23971605 -19.710263 0 1816300 -19.710266 -19.710266 0.0017524094 -0.085551201 0.088001903 0.0028065259 -19.710266 0 1816400 -19.710266 -19.710266 0.0036181763 0.027074391 0.0045928787 -0.020812741 -19.710266 0 1816500 -19.710266 -19.710266 -0.0016117752 0.0039937012 -0.0057104716 -0.0031185552 -19.710266 0 1816600 -19.710266 -19.710266 -0.0012622114 -0.00067007701 -0.00073961004 -0.002376947 -19.710266 0 1816700 -19.710266 -19.710266 -0.00053064333 -0.00048826389 -0.00049150839 -0.0006121577 -19.710266 0 1816736 -19.710266 -19.710266 0.00034920955 2.640524e-05 6.7955787e-05 0.00095326762 -19.710266 0 Loop time of 13.1621 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7097968417 -19.7102661848 -19.7102661848 Force two-norm initial, final = 0.108705 4.34448e-06 Force max component initial, final = 0.106615 3.99989e-06 Final line search alpha, max atom move = 1 3.99989e-06 Iterations, force evaluations = 881 1761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.838 | 12.838 | 12.838 | 0.0 | 97.54 Neigh | 0.052336 | 0.052336 | 0.052336 | 0.0 | 0.40 Comm | 0.072338 | 0.072338 | 0.072338 | 0.0 | 0.55 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.00098205 | 0.00098205 | 0.00098205 | 0.0 | 0.01 Other | | 0.1979 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134874 ave 134874 max 134874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134874 Ave neighs/atom = 1162.71 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 : 1816736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816736 -19.701768 -19.701768 10.058328 -7.270036 8.7743665 28.670654 -19.701768 0 1816800 -19.702271 -19.702271 0.087602606 0.26972039 -0.12638806 0.11947549 -19.702271 0 1816900 -19.702286 -19.702286 -0.36122391 -0.06381166 -0.23423455 -0.78562551 -19.702286 0 1817000 -19.702286 -19.702286 -0.050963341 0.00054399529 -0.10845299 -0.044981032 -19.702286 0 1817100 -19.702286 -19.702286 -0.080222589 0.0046538109 -0.13869039 -0.10663119 -19.702286 0 1817200 -19.702286 -19.702286 0.0042160011 0.002302755 0.0064400863 0.003905162 -19.702286 0 1817298 -19.702286 -19.702286 0.00023113492 0.001783216 -0.00078533236 -0.00030447892 -19.702286 0 Loop time of 8.64872 on 1 procs for 562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7017681339 -19.7022864108 -19.7022864108 Force two-norm initial, final = 0.131456 8.42919e-06 Force max component initial, final = 0.120261 7.48307e-06 Final line search alpha, max atom move = 1 7.48307e-06 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3872 | 8.3872 | 8.3872 | 0.0 | 96.98 Neigh | 0.085697 | 0.085697 | 0.085697 | 0.0 | 0.99 Comm | 0.048829 | 0.048829 | 0.048829 | 0.0 | 0.56 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.00 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.01 Other | | 0.1262 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134803 ave 134803 max 134803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134803 Ave neighs/atom = 1162.09 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 : 1817298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817298 -19.694093 -19.694093 9.7833455 -6.1532565 7.5835975 27.919696 -19.694093 0 1817300 -19.694122 -19.694122 -0.50516092 1.1893447 0.70913766 -3.4139652 -19.694122 0 1817400 -19.694573 -19.694573 -0.68734681 -0.35586871 0.14428043 -1.8504522 -19.694573 0 1817500 -19.694579 -19.694579 -0.044323877 0.023170692 0.077214992 -0.23335731 -19.694579 0 1817600 -19.694579 -19.694579 -0.00076536038 0.052389473 0.045852958 -0.10053851 -19.694579 0 1817700 -19.694579 -19.694579 -0.088358217 -0.069307617 -0.12249584 -0.07327119 -19.694579 0 1817800 -19.694579 -19.694579 -0.022805576 -0.026727454 -0.014380098 -0.027309176 -19.694579 0 1817900 -19.694579 -19.694579 -0.004790363 -0.0018792368 0.011302996 -0.023794848 -19.694579 0 1818000 -19.694579 -19.694579 -0.0019231614 -0.0021195641 -0.00072209775 -0.0029278225 -19.694579 0 1818100 -19.694579 -19.694579 -0.00016973819 0.00024307657 -0.00025952285 -0.00049276828 -19.694579 0 1818200 -19.694579 -19.694579 2.0572692e-05 1.247245e-05 5.3340678e-05 -4.0950518e-06 -19.694579 0 1818277 -19.694579 -19.694579 -3.4333564e-05 -3.1317091e-05 -2.6953821e-05 -4.4729781e-05 -19.694579 0 Loop time of 14.65 on 1 procs for 979 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6940929605 -19.6945793655 -19.6945793655 Force two-norm initial, final = 0.126103 2.55712e-07 Force max component initial, final = 0.117144 1.87666e-07 Final line search alpha, max atom move = 1 1.87666e-07 Iterations, force evaluations = 979 1955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.218 | 14.218 | 14.218 | 0.0 | 97.05 Neigh | 0.1277 | 0.1277 | 0.1277 | 0.0 | 0.87 Comm | 0.084205 | 0.084205 | 0.084205 | 0.0 | 0.57 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.01 Other | | 0.2192 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134806 ave 134806 max 134806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134806 Ave neighs/atom = 1162.12 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818277 -19.687456 -19.687456 8.5910012 -4.9975543 6.1834927 24.587065 -19.687456 0 1818300 -19.687786 -19.687786 -1.5003279 -0.1276135 -1.1201761 -3.2531942 -19.687786 0 1818400 -19.687831 -19.687831 -0.0010154738 -0.010031245 -0.35608322 0.36306805 -19.687831 0 1818500 -19.687833 -19.687833 0.13927913 0.03287542 0.097144652 0.28781731 -19.687833 0 1818600 -19.687833 -19.687833 -0.092660162 -0.1522463 -0.1251602 -0.00057398366 -19.687833 0 1818700 -19.687833 -19.687833 0.035360956 0.032445899 0.026696459 0.046940509 -19.687833 0 1818800 -19.687833 -19.687833 0.060437066 0.096717864 0.058764245 0.025829087 -19.687833 0 1818900 -19.687834 -19.687834 0.026898155 0.026849583 0.031372604 0.022472278 -19.687834 0 1819000 -19.687834 -19.687834 -0.00054172011 -0.014273024 0.0072954936 0.00535237 -19.687834 0 1819100 -19.687834 -19.687834 -0.0041635376 -0.015240868 -0.0052792769 0.0080295321 -19.687834 0 1819200 -19.687834 -19.687834 -0.00068861569 0.0026556914 -0.0014459834 -0.003275555 -19.687834 0 1819300 -19.687834 -19.687834 0.0017493198 -4.5122875e-05 0.0028518236 0.0024412588 -19.687834 0 1819400 -19.687834 -19.687834 -0.00037354512 -0.00023853168 -0.00052696001 -0.00035514367 -19.687834 0 1819500 -19.687834 -19.687834 -0.00077394158 -0.0002857215 -0.00062679858 -0.0014093047 -19.687834 0 1819528 -19.687834 -19.687834 5.8962941e-05 6.1919395e-05 0.00011887407 -3.9046385e-06 -19.687834 0 Loop time of 18.6894 on 1 procs for 1251 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6874561778 -19.6878337129 -19.6878337129 Force two-norm initial, final = 0.110208 7.2509e-07 Force max component initial, final = 0.10319 4.99009e-07 Final line search alpha, max atom move = 1 4.99009e-07 Iterations, force evaluations = 1251 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.236 | 18.236 | 18.236 | 0.0 | 97.58 Neigh | 0.068143 | 0.068143 | 0.068143 | 0.0 | 0.36 Comm | 0.10276 | 0.10276 | 0.10276 | 0.0 | 0.55 Output | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.00 Modify | 0.0013638 | 0.0013638 | 0.0013638 | 0.0 | 0.01 Other | | 0.2802 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134786 ave 134786 max 134786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134786 Ave neighs/atom = 1161.95 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 : 1819528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819528 -19.68219 -19.68219 6.8676179 -3.7700892 4.6918032 19.68114 -19.68219 0 1819600 -19.682434 -19.682434 -0.19757128 -0.23119107 -0.21097047 -0.1505523 -19.682434 0 1819700 -19.682436 -19.682436 0.0015053525 0.018218584 0.037454432 -0.051156959 -19.682436 0 1819800 -19.682436 -19.682436 -0.046889024 -0.0023202008 -0.076325988 -0.062020882 -19.682436 0 1819900 -19.682436 -19.682436 0.14011744 0.053647274 0.19982079 0.16688424 -19.682436 0 1820000 -19.682436 -19.682436 -0.0031698224 -0.035846355 -0.0051687257 0.031505613 -19.682436 0 1820100 -19.682436 -19.682436 -0.0044021032 -0.0044866423 -0.0041873193 -0.0045323479 -19.682436 0 1820200 -19.682436 -19.682436 -2.6478752e-05 -0.00052488713 0.0019182404 -0.0014727895 -19.682436 0 1820300 -19.682436 -19.682436 0.00028898555 0.00018734643 0.00016513859 0.00051447163 -19.682436 0 1820335 -19.682436 -19.682436 0.00021891902 0.00033870899 0.00019568481 0.00012236327 -19.682436 0 Loop time of 11.9764 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6821900459 -19.6824361575 -19.6824361575 Force two-norm initial, final = 0.0878142 1.72876e-06 Force max component initial, final = 0.0826213 1.42227e-06 Final line search alpha, max atom move = 1 1.42227e-06 Iterations, force evaluations = 807 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.696 | 11.696 | 11.696 | 0.0 | 97.66 Neigh | 0.033633 | 0.033633 | 0.033633 | 0.0 | 0.28 Comm | 0.065649 | 0.065649 | 0.065649 | 0.0 | 0.55 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.00 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.01 Other | | 0.1797 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134741 ave 134741 max 134741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134741 Ave neighs/atom = 1161.56 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 : 1820335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820335 -19.678456 -19.678456 4.8767993 -2.582292 3.2166787 13.996011 -19.678456 0 1820400 -19.678579 -19.678579 -0.15227542 -0.24411216 0.051031203 -0.26374531 -19.678579 0 1820500 -19.678582 -19.678582 0.069896429 0.079719488 -0.23242368 0.36239348 -19.678582 0 1820600 -19.678584 -19.678584 -0.13910439 -0.13775256 -0.0018714122 -0.27768921 -19.678584 0 1820700 -19.678585 -19.678585 -0.041706592 0.065506347 -0.056442194 -0.13418393 -19.678585 0 1820800 -19.678585 -19.678585 0.041011747 0.01473297 0.047260351 0.06104192 -19.678585 0 1820900 -19.678585 -19.678585 0.0012245496 0.00044883136 0.00046394448 0.002760873 -19.678585 0 1821000 -19.678585 -19.678585 0.00017576886 0.00023367485 0.00011828846 0.00017534328 -19.678585 0 1821041 -19.678585 -19.678585 -6.425686e-09 8.4981692e-07 -1.0779218e-06 2.0882778e-07 -19.678585 0 Loop time of 10.4889 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6784557295 -19.6785852513 -19.6785852513 Force two-norm initial, final = 0.0622993 3.51462e-08 Force max component initial, final = 0.0587674 8.45088e-09 Final line search alpha, max atom move = 0.5 4.22544e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.241 | 10.241 | 10.241 | 0.0 | 97.63 Neigh | 0.029988 | 0.029988 | 0.029988 | 0.0 | 0.29 Comm | 0.057554 | 0.057554 | 0.057554 | 0.0 | 0.55 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.01 Other | | 0.1597 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14007 ave 14007 max 14007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134666 ave 134666 max 134666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134666 Ave neighs/atom = 1160.91 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 : 1821041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821041 -19.676326 -19.676326 2.8265919 -1.4226114 1.8299566 8.0724304 -19.676326 0 1821100 -19.676372 -19.676372 0.040549415 -0.14840553 0.36223114 -0.092177369 -19.676372 0 1821200 -19.676374 -19.676374 -0.038646015 -0.041639497 -0.055867748 -0.018430799 -19.676374 0 1821300 -19.676374 -19.676374 -0.0017900289 0.0092177323 -0.0043824018 -0.010205417 -19.676374 0 1821400 -19.676374 -19.676374 0.0006010249 -0.012545384 0.026001625 -0.011653166 -19.676374 0 1821500 -19.676374 -19.676374 -0.0015923122 -0.00039523413 -0.00019726261 -0.0041844399 -19.676374 0 1821600 -19.676374 -19.676374 -1.4396253e-05 5.0342628e-05 2.3550254e-05 -0.00011708164 -19.676374 0 1821700 -19.676374 -19.676374 7.99444e-05 0.00078798975 0.00040144017 -0.00094959672 -19.676374 0 1821754 -19.676374 -19.676374 8.9174363e-08 2.5528797e-05 1.9339236e-05 -4.460051e-05 -19.676374 0 Loop time of 10.5646 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6763262946 -19.6763742965 -19.6763742965 Force two-norm initial, final = 0.0359218 2.62428e-07 Force max component initial, final = 0.0339002 1.87299e-07 Final line search alpha, max atom move = 0.5 9.36493e-08 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.336 | 10.336 | 10.336 | 0.0 | 97.83 Neigh | 0.011197 | 0.011197 | 0.011197 | 0.0 | 0.11 Comm | 0.056917 | 0.056917 | 0.056917 | 0.0 | 0.54 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.01 Other | | 0.1596 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134648 ave 134648 max 134648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134648 Ave neighs/atom = 1160.76 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 : 1821754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821754 -19.675831 -19.675831 0.67109769 -0.34704228 0.43927708 1.9210583 -19.675831 0 1821800 -19.67584 -19.67584 -0.048537493 -0.088922564 -0.091056297 0.03436638 -19.67584 0 1821900 -19.67584 -19.67584 0.012926382 -0.051727256 0.0045165427 0.08598986 -19.67584 0 1822000 -19.67584 -19.67584 -0.048983625 -0.054821868 -0.082326508 -0.0098024974 -19.67584 0 1822100 -19.67584 -19.67584 0.023992921 0.012925828 0.021537797 0.037515138 -19.67584 0 1822200 -19.67584 -19.67584 0.0038169728 -0.00013066274 0.00020518246 0.011376399 -19.67584 0 1822300 -19.67584 -19.67584 0.00042097172 0.0012741606 0.00014879722 -0.00016004264 -19.67584 0 1822400 -19.67584 -19.67584 -0.00013251797 -0.00016750355 -5.0733259e-05 -0.00017931709 -19.67584 0 1822460 -19.67584 -19.67584 -4.1396032e-09 3.4168794e-08 -1.1490045e-07 6.8312847e-08 -19.67584 0 Loop time of 10.4673 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6758305518 -19.6758403785 -19.6758403785 Force two-norm initial, final = 0.00894363 1.61343e-08 Force max component initial, final = 0.0080682 3.34102e-09 Final line search alpha, max atom move = 0.5 1.67051e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.24 | 10.24 | 10.24 | 0.0 | 97.83 Neigh | 0.011302 | 0.011302 | 0.011302 | 0.0 | 0.11 Comm | 0.056034 | 0.056034 | 0.056034 | 0.0 | 0.54 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.01 Other | | 0.1587 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134637 ave 134637 max 134637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134637 Ave neighs/atom = 1160.66 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 : 1822460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822460 -19.676973 -19.676973 -1.3767784 0.74861331 -0.87696948 -4.0019792 -19.676973 0 1822500 -19.67699 -19.67699 -0.12687481 -0.82335193 -0.20856992 0.65129742 -19.67699 0 1822600 -19.676991 -19.676991 0.15262646 0.29781157 0.11589685 0.044170957 -19.676991 0 1822700 -19.676991 -19.676991 -0.072039087 -0.071029698 -0.0053472391 -0.13974032 -19.676991 0 1822800 -19.676991 -19.676991 0.018057382 0.017976169 -0.011396228 0.047592203 -19.676991 0 1822900 -19.676991 -19.676991 0.0036948214 -0.0057324933 -0.0017350888 0.018552046 -19.676991 0 1823000 -19.676991 -19.676991 -0.014738555 -0.029073146 -0.012921 -0.0022215191 -19.676991 0 1823100 -19.676991 -19.676991 -0.0037380313 0.00069200541 -0.0041176441 -0.0077884551 -19.676991 0 1823200 -19.676991 -19.676991 0.010414611 0.006785742 0.0075740417 0.016884049 -19.676991 0 1823300 -19.676991 -19.676991 -0.00028869248 0.00013942956 0.00084294809 -0.0018484551 -19.676991 0 1823400 -19.676991 -19.676991 -8.4188654e-05 -0.00010916699 -0.00026099615 0.00011759718 -19.676991 0 1823500 -19.676991 -19.676991 0.00044075102 0.00049716762 0.00036589299 0.00045919243 -19.676991 0 1823553 -19.676991 -19.676991 1.1811841e-07 5.3333824e-07 -2.0475465e-06 1.8685635e-06 -19.676991 0 Loop time of 16.1697 on 1 procs for 1093 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 = -19.6769732243 -19.6769911075 -19.6769911075 Force two-norm initial, final = 0.0179551 5.18431e-08 Force max component initial, final = 0.0168082 1.02586e-08 Final line search alpha, max atom move = 0.5 5.12928e-09 Iterations, force evaluations = 1093 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.822 | 15.822 | 15.822 | 0.0 | 97.85 Neigh | 0.01521 | 0.01521 | 0.01521 | 0.0 | 0.09 Comm | 0.086266 | 0.086266 | 0.086266 | 0.0 | 0.53 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.01 Other | | 0.2445 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134622 ave 134622 max 134622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134622 Ave neighs/atom = 1160.53 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 : 1823553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823553 -19.679739 -19.679739 -3.3709794 1.8015378 -2.1655984 -9.7488777 -19.679739 0 1823600 -19.679807 -19.679807 0.053220604 -0.089147943 0.14612777 0.10268198 -19.679807 0 1823700 -19.679809 -19.679809 0.019240227 -0.037939393 0.090865119 0.0047949553 -19.679809 0 1823800 -19.67981 -19.67981 -0.037493895 -0.072106658 -0.047428149 0.0070531214 -19.67981 0 1823900 -19.67981 -19.67981 1.6699238e-05 0.00030193572 -0.00092931552 0.00067747751 -19.67981 0 1823950 -19.67981 -19.67981 2.1554167e-06 -0.00022858052 0.00053844026 -0.00030339349 -19.67981 0 Loop time of 5.95568 on 1 procs for 397 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6797393346 -19.6798095481 -19.6798095481 Force two-norm initial, final = 0.0433579 4.72443e-06 Force max component initial, final = 0.0409431 2.2611e-06 Final line search alpha, max atom move = 1 2.2611e-06 Iterations, force evaluations = 397 793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7966 | 5.7966 | 5.7966 | 0.0 | 97.33 Neigh | 0.03503 | 0.03503 | 0.03503 | 0.0 | 0.59 Comm | 0.033148 | 0.033148 | 0.033148 | 0.0 | 0.56 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.01 Other | | 0.09033 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134649 ave 134649 max 134649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134649 Ave neighs/atom = 1160.77 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 : 1823950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823950 -19.684082 -19.684082 -5.2512367 2.8182147 -3.4666262 -15.105299 -19.684082 0 1824000 -19.684237 -19.684237 -0.43267334 -0.77957891 -1.0331373 0.51469616 -19.684237 0 1824100 -19.684242 -19.684242 -0.080194318 0.014093082 -0.037500037 -0.217176 -19.684242 0 1824200 -19.684242 -19.684242 -0.026000326 -0.11351929 0.044402076 -0.0088837599 -19.684242 0 1824300 -19.684243 -19.684243 -0.033039762 0.0058529102 -0.10742956 0.0024573605 -19.684243 0 1824400 -19.684243 -19.684243 0.0038858049 -0.0030529704 0.011359537 0.0033508484 -19.684243 0 1824500 -19.684243 -19.684243 0.0029441809 0.0065498376 0.00035468214 0.0019280229 -19.684243 0 1824600 -19.684243 -19.684243 6.8742639e-05 0.00020637626 -8.7635392e-05 8.7487044e-05 -19.684243 0 1824637 -19.684243 -19.684243 -4.1599932e-05 -0.00025581071 -6.4254211e-05 0.00019526513 -19.684243 0 Loop time of 10.2098 on 1 procs for 687 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6840821156 -19.6842428397 -19.6842428397 Force two-norm initial, final = 0.0672262 1.68087e-06 Force max component initial, final = 0.0634318 1.074e-06 Final line search alpha, max atom move = 1 1.074e-06 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9624 | 9.9624 | 9.9624 | 0.0 | 97.58 Neigh | 0.035766 | 0.035766 | 0.035766 | 0.0 | 0.35 Comm | 0.056042 | 0.056042 | 0.056042 | 0.0 | 0.55 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.01 Other | | 0.1546 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134686 ave 134686 max 134686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134686 Ave neighs/atom = 1161.09 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 : 1824637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824637 -19.68989 -19.68989 -6.8610135 3.8381966 -4.7043072 -19.71693 -19.68989 0 1824700 -19.690156 -19.690156 0.240656 0.099232839 0.40345176 0.2192834 -19.690156 0 1824800 -19.690164 -19.690164 0.11930533 0.16485965 0.066159974 0.12689636 -19.690164 0 1824900 -19.690165 -19.690165 0.13060662 -0.08290764 0.22035889 0.25436862 -19.690165 0 1825000 -19.690166 -19.690166 -0.14026441 0.20074553 -0.33741866 -0.2841201 -19.690166 0 1825100 -19.690166 -19.690166 -0.0044083915 0.0011320584 -0.0087513049 -0.005605928 -19.690166 0 1825200 -19.690166 -19.690166 0.0033070499 0.00071978659 0.0047741437 0.0044272194 -19.690166 0 1825300 -19.690166 -19.690166 0.00044272343 0.00018069015 0.00047389393 0.00067358622 -19.690166 0 1825400 -19.690166 -19.690166 -0.00017030133 -0.00015946986 -0.00041496881 6.3534675e-05 -19.690166 0 1825483 -19.690166 -19.690166 2.5607561e-05 1.6323562e-05 3.6873167e-05 2.3625953e-05 -19.690166 0 Loop time of 12.587 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6898903417 -19.6901660513 -19.6901660513 Force two-norm initial, final = 0.0880196 1.96334e-07 Force max component initial, final = 0.0827832 1.54786e-07 Final line search alpha, max atom move = 1 1.54786e-07 Iterations, force evaluations = 846 1691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.265 | 12.265 | 12.265 | 0.0 | 97.44 Neigh | 0.061875 | 0.061875 | 0.061875 | 0.0 | 0.49 Comm | 0.069662 | 0.069662 | 0.069662 | 0.0 | 0.55 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.01 Other | | 0.1895 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134670 ave 134670 max 134670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134670 Ave neighs/atom = 1160.95 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 : 1825483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825483 -19.696933 -19.696933 -8.1691325 4.8579962 -5.9139368 -23.451457 -19.696933 0 1825500 -19.697258 -19.697258 -0.75173255 -2.9219856 5.5207268 -4.8539389 -19.697258 0 1825600 -19.697325 -19.697325 0.072774961 0.081075988 0.048471553 0.088777342 -19.697325 0 1825700 -19.697326 -19.697326 -0.0026350621 -0.06977412 -0.04700978 0.10887871 -19.697326 0 1825800 -19.697326 -19.697326 -0.0010981134 -0.00019451891 -0.0060705866 0.0029707654 -19.697326 0 1825900 -19.697326 -19.697326 0.00092333292 0.0030504986 -0.00020119669 -7.9303204e-05 -19.697326 0 1826000 -19.697326 -19.697326 5.8856678e-05 0.00011930791 3.9326382e-05 1.793574e-05 -19.697326 0 1826100 -19.697326 -19.697326 -2.3841773e-05 -0.00020946962 0.00014822264 -1.0278343e-05 -19.697326 0 1826185 -19.697326 -19.697326 -4.9578532e-06 -1.8084491e-07 -8.6089022e-06 -6.0838124e-06 -19.697326 0 Loop time of 10.452 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6969332521 -19.6973256243 -19.6973256243 Force two-norm initial, final = 0.105204 5.84466e-08 Force max component initial, final = 0.0984408 3.61294e-08 Final line search alpha, max atom move = 1 3.61294e-08 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.167 | 10.167 | 10.167 | 0.0 | 97.28 Neigh | 0.065875 | 0.065875 | 0.065875 | 0.0 | 0.63 Comm | 0.059298 | 0.059298 | 0.059298 | 0.0 | 0.57 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.00 Modify | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.01 Other | | 0.1583 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134713 ave 134713 max 134713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134713 Ave neighs/atom = 1161.32 Neighbor list builds = 35 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826185 -19.704768 -19.704768 -8.9324413 5.8019489 -7.0596874 -25.539585 -19.704768 0 1826200 -19.705155 -19.705155 -0.49032469 -1.149355 -0.72942764 0.40780856 -19.705155 0 1826300 -19.705238 -19.705238 -0.16919032 0.18972158 -0.088138404 -0.60915413 -19.705238 0 1826400 -19.705238 -19.705238 -0.056394841 -0.052044064 0.033346194 -0.15048665 -19.705238 0 1826500 -19.705238 -19.705238 -0.067805856 -0.052732009 -0.0205603 -0.13012526 -19.705238 0 1826600 -19.705239 -19.705239 -0.016253263 -0.0096173779 -0.031273081 -0.0078693295 -19.705239 0 1826700 -19.705239 -19.705239 -0.013958799 -0.026322437 0.0075403689 -0.023094328 -19.705239 0 1826800 -19.705239 -19.705239 -0.0248145 -0.0090632156 -0.038126681 -0.027253604 -19.705239 0 1826900 -19.705239 -19.705239 -0.0009172814 -0.022625058 0.032515803 -0.012642589 -19.705239 0 1826953 -19.705239 -19.705239 -7.2363026e-06 7.000259e-05 -5.9210147e-05 -3.2501351e-05 -19.705239 0 Loop time of 11.4698 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7047678421 -19.7052390723 -19.7052390723 Force two-norm initial, final = 0.115629 1.25467e-06 Force max component initial, final = 0.107178 2.98504e-07 Final line search alpha, max atom move = 0.5 1.49252e-07 Iterations, force evaluations = 768 1535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.166 | 11.166 | 11.166 | 0.0 | 97.35 Neigh | 0.066294 | 0.066294 | 0.066294 | 0.0 | 0.58 Comm | 0.064189 | 0.064189 | 0.064189 | 0.0 | 0.56 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.00 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.01 Other | | 0.1722 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134869 ave 134869 max 134869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134869 Ave neighs/atom = 1162.66 Neighbor list builds = 35 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826953 -19.712616 -19.712616 -8.7381834 6.828953 -8.0083408 -25.035163 -19.712616 0 1827000 -19.713055 -19.713055 3.2127283 4.84555 1.218148 3.574487 -19.713055 0 1827100 -19.713077 -19.713077 0.10101315 0.095444736 0.1040242 0.1035705 -19.713077 0 1827200 -19.713077 -19.713077 0.00060759082 -0.00020086838 -0.0012012966 0.0032249374 -19.713077 0 1827300 -19.713077 -19.713077 -0.00022968908 -0.00018450113 -0.00025437945 -0.00025018666 -19.713077 0 1827325 -19.713077 -19.713077 -5.674999e-05 -3.5377407e-05 -0.00011704465 -1.7827916e-05 -19.713077 0 Loop time of 5.58876 on 1 procs for 372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7126156821 -19.7130771495 -19.7130771495 Force two-norm initial, final = 0.115693 8.29831e-07 Force max component initial, final = 0.105031 4.9096e-07 Final line search alpha, max atom move = 0.5 2.4548e-07 Iterations, force evaluations = 372 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3898 | 5.3898 | 5.3898 | 0.0 | 96.44 Neigh | 0.080357 | 0.080357 | 0.080357 | 0.0 | 1.44 Comm | 0.033831 | 0.033831 | 0.033831 | 0.0 | 0.61 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.01 Other | | 0.08421 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134878 ave 134878 max 134878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134878 Ave neighs/atom = 1162.74 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 : 1827325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827325 -19.719247 -19.719247 -7.2199891 7.6952458 -8.5563019 -20.798911 -19.719247 0 1827400 -19.719565 -19.719565 0.25449287 0.33394902 0.23599027 0.19353933 -19.719565 0 1827500 -19.719579 -19.719579 0.0042167706 -0.037137686 0.026793907 0.022994091 -19.719579 0 1827600 -19.719579 -19.719579 -0.0041215397 0.0035739657 -0.059009631 0.043071046 -19.719579 0 1827700 -19.719579 -19.719579 0.049108063 0.0046903655 0.036719354 0.10591447 -19.719579 0 1827800 -19.719579 -19.719579 -0.0058692271 -0.0064587434 -0.0062828769 -0.0048660609 -19.719579 0 1827900 -19.719579 -19.719579 0.0020864157 0.00090225782 0.00086187601 0.0044951133 -19.719579 0 1827929 -19.719579 -19.719579 -0.00076021886 -0.00071732286 -0.00070503822 -0.00085829551 -19.719579 0 Loop time of 9.02204 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7192472345 -19.7195794186 -19.7195794186 Force two-norm initial, final = 0.101144 5.71528e-06 Force max component initial, final = 0.0872344 3.60007e-06 Final line search alpha, max atom move = 1 3.60007e-06 Iterations, force evaluations = 604 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7583 | 8.7583 | 8.7583 | 0.0 | 97.08 Neigh | 0.075312 | 0.075312 | 0.075312 | 0.0 | 0.83 Comm | 0.05194 | 0.05194 | 0.05194 | 0.0 | 0.58 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.01 Other | | 0.1356 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134874 ave 134874 max 134874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134874 Ave neighs/atom = 1162.71 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827929 -19.72302 -19.72302 -3.9693917 8.3827662 -8.5584003 -11.732541 -19.72302 0 1828000 -19.723157 -19.723157 -0.058751751 -0.033998647 0.012934755 -0.15519136 -19.723157 0 1828100 -19.723159 -19.723159 -0.026718619 -0.012370148 0.01903512 -0.086820831 -19.723159 0 1828200 -19.72316 -19.72316 0.00078194931 0.03592288 -0.021411563 -0.012165469 -19.72316 0 1828300 -19.72316 -19.72316 -4.6012273e-05 -0.00021386246 0.0001878006 -0.00011197496 -19.72316 0 1828400 -19.72316 -19.72316 0.0016979038 -0.0020461793 0.012723782 -0.0055838915 -19.72316 0 1828500 -19.72316 -19.72316 0.00012072418 -0.00013997072 0.0003629477 0.00013919558 -19.72316 0 1828600 -19.72316 -19.72316 -0.0001022174 -9.9078543e-05 -6.3861934e-05 -0.00014371174 -19.72316 0 1828635 -19.72316 -19.72316 2.3797635e-07 1.867147e-06 1.0552931e-06 -2.2085111e-06 -19.72316 0 Loop time of 10.5343 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7230204877 -19.7231598551 -19.7231598551 Force two-norm initial, final = 0.0711576 2.30866e-07 Force max component initial, final = 0.0491976 5.98676e-08 Final line search alpha, max atom move = 0.5 2.99338e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.289 | 10.289 | 10.289 | 0.0 | 97.68 Neigh | 0.026473 | 0.026473 | 0.026473 | 0.0 | 0.25 Comm | 0.058183 | 0.058183 | 0.058183 | 0.0 | 0.55 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.01 Other | | 0.1592 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134916 ave 134916 max 134916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134916 Ave neighs/atom = 1163.07 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 : 1828635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828635 -19.722293 -19.722293 1.1380728 8.5896509 -7.7541997 2.5787671 -19.722293 0 1828700 -19.72236 -19.72236 -0.0029135078 -0.027975016 0.013824995 0.0054094979 -19.72236 0 1828800 -19.722364 -19.722364 -0.050751143 -0.085916225 -0.039898016 -0.026439187 -19.722364 0 1828900 -19.722364 -19.722364 0.0049564622 0.038495657 0.0073717342 -0.030998004 -19.722364 0 1829000 -19.722364 -19.722364 -0.0011854085 -4.2747847e-05 -0.00083677317 -0.0026767045 -19.722364 0 1829100 -19.722364 -19.722364 0.004942918 -0.003634383 0.0056512203 0.012811917 -19.722364 0 1829200 -19.722364 -19.722364 -0.0054077035 -0.0034281973 -0.0034069922 -0.0093879211 -19.722364 0 1829300 -19.722364 -19.722364 4.6783442e-05 -0.00056361939 0.00039439725 0.00030957247 -19.722364 0 1829352 -19.722364 -19.722364 3.6944457e-06 2.8903039e-06 3.650294e-06 4.5427391e-06 -19.722364 0 Loop time of 10.6595 on 1 procs for 717 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 = -19.7222931386 -19.7223641635 -19.7223641635 Force two-norm initial, final = 0.0503457 3.93358e-07 Force max component initial, final = 0.0360144 1.05166e-07 Final line search alpha, max atom move = 0.5 5.2583e-08 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.406 | 10.406 | 10.406 | 0.0 | 97.62 Neigh | 0.026524 | 0.026524 | 0.026524 | 0.0 | 0.25 Comm | 0.064943 | 0.064943 | 0.064943 | 0.0 | 0.61 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.01 Other | | 0.161 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134882 ave 134882 max 134882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134882 Ave neighs/atom = 1162.78 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 : 1829352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829352 -19.716242 -19.716242 7.2556324 8.0426733 -6.2133186 19.937543 -19.716242 0 1829400 -19.716556 -19.716556 -0.41879501 -0.74109875 -0.087722165 -0.42756411 -19.716556 0 1829500 -19.716568 -19.716568 -0.067984656 -0.023214905 -0.05898941 -0.12174965 -19.716568 0 1829600 -19.716571 -19.716571 -0.088451986 -0.093385777 -0.17801509 0.0060449107 -19.716571 0 1829700 -19.716571 -19.716571 -0.065016865 -0.089702621 -0.084263884 -0.02108409 -19.716571 0 1829800 -19.716571 -19.716571 0.039876936 0.034818231 0.063777155 0.021035422 -19.716571 0 1829900 -19.716571 -19.716571 -0.0011347748 -0.0028043453 -0.00065346182 5.3482835e-05 -19.716571 0 1830000 -19.716571 -19.716571 -0.014662203 -0.0094817017 -0.021108423 -0.013396484 -19.716571 0 1830100 -19.716571 -19.716571 0.011000936 0.012405448 0.0053949472 0.015202414 -19.716571 0 1830200 -19.716571 -19.716571 -0.00089580919 -0.0036221374 -0.0033851443 0.0043198541 -19.716571 0 1830300 -19.716571 -19.716571 -0.0017411458 -0.0021201494 -0.00086230452 -0.0022409835 -19.716571 0 1830400 -19.716571 -19.716571 0.0002563519 0.0015026247 0.00063586623 -0.0013694352 -19.716571 0 1830500 -19.716571 -19.716571 -0.00056673353 -0.00053548453 -0.00020092374 -0.00096379232 -19.716571 0 1830600 -19.716571 -19.716571 0.00036635199 0.0012864735 0.00031877986 -0.00050619744 -19.716571 0 1830700 -19.716571 -19.716571 0.00041850786 0.00014854058 0.00036911026 0.00073787275 -19.716571 0 1830763 -19.716571 -19.716571 3.3688198e-08 -2.8454258e-06 2.954128e-06 -7.6375862e-09 -19.716571 0 Loop time of 20.9802 on 1 procs for 1411 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 = -19.7162422564 -19.7165712969 -19.7165712969 Force two-norm initial, final = 0.0956076 4.41234e-08 Force max component initial, final = 0.0835959 1.23903e-08 Final line search alpha, max atom move = 0.5 6.19517e-09 Iterations, force evaluations = 1411 2820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.467 | 20.467 | 20.467 | 0.0 | 97.55 Neigh | 0.053625 | 0.053625 | 0.053625 | 0.0 | 0.26 Comm | 0.1135 | 0.1135 | 0.1135 | 0.0 | 0.54 Output | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.00 Modify | 0.001478 | 0.001478 | 0.001478 | 0.0 | 0.01 Other | | 0.3444 | | | 1.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134833 ave 134833 max 134833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134833 Ave neighs/atom = 1162.35 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 : 1830763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830763 -19.705494 -19.705494 13.051648 6.5725873 -4.2900887 36.872444 -19.705494 0 1830800 -19.706322 -19.706322 4.3322327 1.0193523 10.13134 1.8460056 -19.706322 0 1830900 -19.706377 -19.706377 -0.084449477 0.013136916 -0.14300856 -0.12347679 -19.706377 0 1831000 -19.706378 -19.706378 -0.070437302 -0.033111758 -0.15784475 -0.020355393 -19.706378 0 1831100 -19.706378 -19.706378 -0.10504844 -0.040266418 0.017115863 -0.29199476 -19.706378 0 1831200 -19.70638 -19.70638 0.015586959 0.024854084 0.0056459343 0.016260858 -19.70638 0 1831300 -19.70638 -19.70638 8.6373974e-05 0.00022877477 0.00038554162 -0.00035519446 -19.70638 0 1831400 -19.70638 -19.70638 4.197388e-06 -3.8264701e-06 3.6758068e-05 -2.0339434e-05 -19.70638 0 1831500 -19.70638 -19.70638 9.7144162e-07 -3.6555988e-07 -1.3945399e-06 4.6744247e-06 -19.70638 0 1831600 -19.70638 -19.70638 -1.6206638e-06 -9.5652358e-07 -4.6483276e-07 -3.4406351e-06 -19.70638 0 1831700 -19.70638 -19.70638 2.0560245e-06 4.5182337e-07 1.008405e-06 4.7078452e-06 -19.70638 0 1831772 -19.70638 -19.70638 1.2950081e-08 -2.0854019e-09 5.5978724e-09 3.5337774e-08 -19.70638 0 Loop time of 14.9892 on 1 procs for 1009 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7054939002 -19.7063804589 -19.7063804589 Force two-norm initial, final = 0.161053 1.59731e-10 Force max component initial, final = 0.154633 1.48184e-10 Final line search alpha, max atom move = 1 1.48184e-10 Iterations, force evaluations = 1009 2015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.618 | 14.618 | 14.618 | 0.0 | 97.52 Neigh | 0.062029 | 0.062029 | 0.062029 | 0.0 | 0.41 Comm | 0.08276 | 0.08276 | 0.08276 | 0.0 | 0.55 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.01 Other | | 0.225 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134833 ave 134833 max 134833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134833 Ave neighs/atom = 1162.35 Neighbor list builds = 33 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1831772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831772 -19.691828 -19.691828 17.169132 4.4830344 -2.5041769 49.528538 -19.691828 0 1831800 -19.693146 -19.693146 -0.12283658 1.0162134 -1.1300256 -0.25469754 -19.693146 0 1831900 -19.693291 -19.693291 0.11221859 1.0192235 -0.22891797 -0.4536498 -19.693291 0 1832000 -19.693294 -19.693294 0.016288836 -0.048066541 0.12982826 -0.032895213 -19.693294 0 1832100 -19.693295 -19.693295 -0.012112664 -0.026911016 0.0026739671 -0.012100943 -19.693295 0 1832200 -19.693295 -19.693295 4.5399789e-05 -9.6943784e-05 0.00014527535 8.7867803e-05 -19.693295 0 1832300 -19.693295 -19.693295 -4.9285149e-05 -4.7103752e-05 5.9046202e-05 -0.0001597979 -19.693295 0 1832306 -19.693295 -19.693295 -0.00011127486 -3.7009728e-05 -0.00023768031 -5.9134552e-05 -19.693295 0 Loop time of 7.99928 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6918283315 -19.6932947323 -19.6932947323 Force two-norm initial, final = 0.212689 1.06038e-06 Force max component initial, final = 0.207782 9.97598e-07 Final line search alpha, max atom move = 1 9.97598e-07 Iterations, force evaluations = 534 1065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.722 | 7.722 | 7.722 | 0.0 | 96.53 Neigh | 0.10469 | 0.10469 | 0.10469 | 0.0 | 1.31 Comm | 0.0477 | 0.0477 | 0.0477 | 0.0 | 0.60 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.01 Other | | 0.1241 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134751 ave 134751 max 134751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134751 Ave neighs/atom = 1161.65 Neighbor list builds = 55 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1832306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832306 -19.677192 -19.677192 19.091188 2.1767084 -1.1171012 56.213956 -19.677192 0 1832400 -19.678976 -19.678976 -0.13078599 -0.043777954 -0.19400621 -0.15457381 -19.678976 0 1832500 -19.678992 -19.678992 -0.0023990403 0.05211261 -0.12297195 0.063662218 -19.678992 0 1832600 -19.678995 -19.678995 -0.13173001 -0.0056697023 -0.33652105 -0.052999278 -19.678995 0 1832700 -19.678997 -19.678997 -0.09903675 -0.16970968 -0.42395062 0.29655005 -19.678997 0 1832800 -19.678997 -19.678997 -0.00018969538 -0.0026464897 0.0031289709 -0.0010515674 -19.678997 0 1832900 -19.678997 -19.678997 -0.00016777141 0.0022689864 -0.00279026 1.7959407e-05 -19.678997 0 1833000 -19.678997 -19.678997 -0.00050271633 -0.0021860738 0.0012914982 -0.0006135734 -19.678997 0 1833100 -19.678997 -19.678997 6.1389986e-05 0.00017273903 -2.7329533e-05 3.8760461e-05 -19.678997 0 1833200 -19.678997 -19.678997 6.6127144e-05 0.00020918285 0.00022016473 -0.00023096614 -19.678997 0 1833300 -19.678997 -19.678997 2.1128275e-06 5.3001408e-07 1.0702314e-05 -4.8938458e-06 -19.678997 0 1833363 -19.678997 -19.678997 2.0389185e-09 3.104466e-08 -1.3008593e-08 -1.1919311e-08 -19.678997 0 Loop time of 15.7933 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6771922749 -19.6789966987 -19.6789966987 Force two-norm initial, final = 0.240338 1.19687e-08 Force max component initial, final = 0.235941 2.72357e-09 Final line search alpha, max atom move = 0.5 1.36178e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.352 | 15.352 | 15.352 | 0.0 | 97.21 Neigh | 0.11289 | 0.11289 | 0.11289 | 0.0 | 0.71 Comm | 0.090015 | 0.090015 | 0.090015 | 0.0 | 0.57 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.001152 | 0.001152 | 0.001152 | 0.0 | 0.01 Other | | 0.2365 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 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 : 1833363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833363 -19.662981 -19.662981 19.252665 0.3286084 -0.15746256 57.586849 -19.662981 0 1833400 -19.664664 -19.664664 7.1628088 2.0859824 11.12683 8.2756138 -19.664664 0 1833500 -19.664818 -19.664818 -0.345153 0.015577114 0.30151229 -1.3525484 -19.664818 0 1833600 -19.664822 -19.664822 -0.0062843161 -0.00064779257 -0.0079801428 -0.010225013 -19.664822 0 1833700 -19.664822 -19.664822 -0.041811065 -0.10749924 -0.006731097 -0.011202856 -19.664822 0 1833800 -19.664822 -19.664822 -0.002010347 -0.011127359 -0.00069627549 0.0057925929 -19.664822 0 1833900 -19.664822 -19.664822 0.0061238312 0.01244024 0.0085879746 -0.0026567205 -19.664822 0 1834000 -19.664822 -19.664822 -0.017509218 -0.019626767 -0.012375521 -0.020525368 -19.664822 0 1834100 -19.664822 -19.664822 -0.0098044484 -0.01026435 -0.0027387062 -0.016410289 -19.664822 0 1834200 -19.664822 -19.664822 -3.1966693e-05 0.00030934794 -0.00012453641 -0.00028071161 -19.664822 0 1834300 -19.664822 -19.664822 0.00030147236 0.00029436394 0.00013356867 0.00047648448 -19.664822 0 1834400 -19.664822 -19.664822 5.8871127e-06 -1.3599693e-05 1.7298943e-05 1.3962088e-05 -19.664822 0 1834425 -19.664822 -19.664822 6.7227009e-08 -6.8336831e-06 -1.2452841e-05 1.9488205e-05 -19.664822 0 Loop time of 15.8352 on 1 procs for 1062 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 = -19.6629809151 -19.6648220847 -19.6648220847 Force two-norm initial, final = 0.245981 1.0837e-07 Force max component initial, final = 0.241834 8.18351e-08 Final line search alpha, max atom move = 0.5 4.09176e-08 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.386 | 15.386 | 15.386 | 0.0 | 97.16 Neigh | 0.12064 | 0.12064 | 0.12064 | 0.0 | 0.76 Comm | 0.08971 | 0.08971 | 0.08971 | 0.0 | 0.57 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0011127 | 0.0011127 | 0.0011127 | 0.0 | 0.01 Other | | 0.2377 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134564 ave 134564 max 134564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134564 Ave neighs/atom = 1160.03 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 : 1834425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834425 -19.649955 -19.649955 18.072739 -1.1219909 0.35327343 54.986936 -19.649955 0 1834500 -19.651586 -19.651586 0.95986647 -0.27962701 4.1585784 -0.99935204 -19.651586 0 1834600 -19.651614 -19.651614 0.0093127319 0.096551131 -0.063628964 -0.0049839708 -19.651614 0 1834700 -19.651614 -19.651614 0.0050535468 0.0016687972 0.026862978 -0.013371134 -19.651614 0 1834800 -19.651614 -19.651614 -0.016725029 -0.014690435 -0.017849742 -0.017634909 -19.651614 0 1834900 -19.651614 -19.651614 0.00057467046 0.0014477961 -0.00071834367 0.00099455894 -19.651614 0 1835000 -19.651614 -19.651614 7.7106828e-05 6.3379617e-05 0.00010094372 6.6997142e-05 -19.651614 0 1835002 -19.651614 -19.651614 -0.00029985721 -0.00020948061 -0.0005373094 -0.00015278162 -19.651614 0 Loop time of 8.63836 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6499548398 -19.6516143981 -19.6516143981 Force two-norm initial, final = 0.234946 2.51029e-06 Force max component initial, final = 0.231046 2.2588e-06 Final line search alpha, max atom move = 1 2.2588e-06 Iterations, force evaluations = 577 1151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3707 | 8.3707 | 8.3707 | 0.0 | 96.90 Neigh | 0.087505 | 0.087505 | 0.087505 | 0.0 | 1.01 Comm | 0.050444 | 0.050444 | 0.050444 | 0.0 | 0.58 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.01 Other | | 0.1289 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134497 ave 134497 max 134497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134497 Ave neighs/atom = 1159.46 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 : 1835002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835002 -19.638447 -19.638447 16.213333 -2.0056924 0.60365574 50.042035 -19.638447 0 1835100 -19.639808 -19.639808 -0.068370743 -0.54812119 0.074287292 0.26872167 -19.639808 0 1835200 -19.639819 -19.639819 0.075027392 0.33055093 0.0010222094 -0.10649096 -19.639819 0 1835300 -19.639819 -19.639819 0.022334953 0.036350906 0.075570062 -0.044916108 -19.639819 0 1835400 -19.639819 -19.639819 -0.0038613354 -0.0014502914 -0.0048936114 -0.0052401036 -19.639819 0 1835500 -19.639819 -19.639819 0.00211468 -0.0088540916 8.8398122e-05 0.015109734 -19.639819 0 1835600 -19.639819 -19.639819 0.00032298077 0.00048817968 -3.2036364e-05 0.00051279899 -19.639819 0 1835700 -19.639819 -19.639819 8.7775946e-06 5.1197344e-06 1.4940351e-05 6.2726981e-06 -19.639819 0 1835708 -19.639819 -19.639819 9.7118735e-10 7.4756124e-08 -2.2988914e-08 -4.8853647e-08 -19.639819 0 Loop time of 10.5582 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6384473678 -19.639818938 -19.639818938 Force two-norm initial, final = 0.21398 1.05927e-08 Force max component initial, final = 0.210385 2.0383e-09 Final line search alpha, max atom move = 0.5 1.01915e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.243 | 10.243 | 10.243 | 0.0 | 97.02 Neigh | 0.094195 | 0.094195 | 0.094195 | 0.0 | 0.89 Comm | 0.061316 | 0.061316 | 0.061316 | 0.0 | 0.58 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.01 Other | | 0.1581 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134382 ave 134382 max 134382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134382 Ave neighs/atom = 1158.47 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835708 -19.628561 -19.628561 14.050543 -2.4419261 0.67681956 43.916736 -19.628561 0 1835800 -19.6296 -19.6296 1.6864304 1.370853 0.48883727 3.199601 -19.6296 0 1835900 -19.629621 -19.629621 -0.012905639 0.027492388 -0.077320668 0.011111363 -19.629621 0 1836000 -19.629621 -19.629621 0.030440836 0.028923051 0.021098221 0.041301235 -19.629621 0 1836100 -19.629621 -19.629621 -0.017470095 -0.0012152157 -0.031668715 -0.019526355 -19.629621 0 1836200 -19.629621 -19.629621 0.0021025268 0.0046910209 0.0026176899 -0.0010011303 -19.629621 0 1836300 -19.629621 -19.629621 0.0014455042 0.0028420594 0.0012110295 0.0002834236 -19.629621 0 1836400 -19.629621 -19.629621 0.0009852143 0.0014611754 0.00031796164 0.0011765059 -19.629621 0 1836415 -19.629621 -19.629621 5.1955675e-05 5.1335832e-05 5.1998069e-05 5.2533124e-05 -19.629621 0 Loop time of 10.6043 on 1 procs for 707 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 = -19.6285611386 -19.629621126 -19.629621126 Force two-norm initial, final = 0.187954 5.6059e-07 Force max component initial, final = 0.184728 2.20969e-07 Final line search alpha, max atom move = 0.5 1.10485e-07 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.274 | 10.274 | 10.274 | 0.0 | 96.88 Neigh | 0.11056 | 0.11056 | 0.11056 | 0.0 | 1.04 Comm | 0.061253 | 0.061253 | 0.061253 | 0.0 | 0.58 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.01 Other | | 0.1579 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134366 ave 134366 max 134366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134366 Ave neighs/atom = 1158.33 Neighbor list builds = 59 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836415 -19.62029 -19.62029 11.770256 -2.5480821 0.65378063 37.205069 -19.62029 0 1836500 -19.621045 -19.621045 0.59218946 0.78175259 -0.067680392 1.0624962 -19.621045 0 1836600 -19.621059 -19.621059 0.13384097 0.053596823 0.13614633 0.21177974 -19.621059 0 1836700 -19.621059 -19.621059 -0.027099663 -0.1373259 -0.030875863 0.086902771 -19.621059 0 1836800 -19.62106 -19.62106 -0.015412857 -0.0067383882 -0.023541253 -0.01595893 -19.62106 0 1836900 -19.62106 -19.62106 0.0033117614 0.0022000869 0.0096255477 -0.0018903504 -19.62106 0 1837000 -19.62106 -19.62106 0.011649381 0.006074639 0.0090902714 0.019783232 -19.62106 0 1837100 -19.62106 -19.62106 -0.0016950661 -0.0056840537 -0.001089621 0.0016884764 -19.62106 0 1837200 -19.62106 -19.62106 0.0030094943 0.0014298316 0.0042789394 0.0033197117 -19.62106 0 1837300 -19.62106 -19.62106 0.00012991531 -0.00067580142 0.00081037219 0.00025517517 -19.62106 0 1837400 -19.62106 -19.62106 -3.7313246e-05 -0.0001288312 -7.0352017e-05 8.7243476e-05 -19.62106 0 1837500 -19.62106 -19.62106 4.7066737e-06 8.1770215e-06 4.7863069e-07 5.464369e-06 -19.62106 0 1837600 -19.62106 -19.62106 2.513558e-07 4.7079489e-07 4.2334034e-08 2.4093848e-07 -19.62106 0 1837610 -19.62106 -19.62106 -1.2892064e-09 -9.868131e-09 1.63851e-08 -1.0384588e-08 -19.62106 0 Loop time of 17.7466 on 1 procs for 1195 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6202898549 -19.6210595213 -19.6210595213 Force two-norm initial, final = 0.159388 1.09828e-10 Force max component initial, final = 0.156569 6.89778e-11 Final line search alpha, max atom move = 1 6.89778e-11 Iterations, force evaluations = 1195 2387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.304 | 17.304 | 17.304 | 0.0 | 97.51 Neigh | 0.074948 | 0.074948 | 0.074948 | 0.0 | 0.42 Comm | 0.098289 | 0.098289 | 0.098289 | 0.0 | 0.55 Output | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.00 Modify | 0.001276 | 0.001276 | 0.001276 | 0.0 | 0.01 Other | | 0.2673 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134274 ave 134274 max 134274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134274 Ave neighs/atom = 1157.53 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837610 -19.61358 -19.61358 9.5359005 -2.3701206 0.5631916 30.414631 -19.61358 0 1837700 -19.614099 -19.614099 -1.0212516 -1.4788402 -1.0524572 -0.53245753 -19.614099 0 1837800 -19.614101 -19.614101 0.028955757 -0.0027210157 0.01914779 0.070440497 -19.614101 0 1837900 -19.614101 -19.614101 0.025243314 0.11238766 -0.058128061 0.021470348 -19.614101 0 1838000 -19.614102 -19.614102 0.016390191 0.045514711 0.018175248 -0.014519385 -19.614102 0 1838100 -19.614102 -19.614102 0.019939055 0.013484304 0.061828343 -0.015495484 -19.614102 0 1838200 -19.614102 -19.614102 0.0074197506 0.00021937313 0.027087092 -0.0050472133 -19.614102 0 1838300 -19.614102 -19.614102 0.0061408568 0.0086335936 0.0078545812 0.0019343956 -19.614102 0 1838400 -19.614102 -19.614102 0.0027223862 0.00079027245 0.00073731479 0.0066395714 -19.614102 0 1838500 -19.614102 -19.614102 0.00021677765 0.00026866295 0.00025780284 0.00012386715 -19.614102 0 1838600 -19.614102 -19.614102 2.7743232e-06 3.0383527e-05 2.6999455e-05 -4.9060013e-05 -19.614102 0 1838667 -19.614102 -19.614102 -1.7667332e-09 -3.110205e-08 2.8045201e-08 -2.2433499e-09 -19.614102 0 Loop time of 15.6859 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6135795222 -19.6141016183 -19.6141016183 Force two-norm initial, final = 0.13041 2.71392e-09 Force max component initial, final = 0.128045 6.13947e-10 Final line search alpha, max atom move = 0.5 3.06974e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.301 | 15.301 | 15.301 | 0.0 | 97.55 Neigh | 0.059914 | 0.059914 | 0.059914 | 0.0 | 0.38 Comm | 0.086428 | 0.086428 | 0.086428 | 0.0 | 0.55 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.0012236 | 0.0012236 | 0.0012236 | 0.0 | 0.01 Other | | 0.237 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134266 ave 134266 max 134266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134266 Ave neighs/atom = 1157.47 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 : 1838667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838667 -19.608365 -19.608365 7.4090957 -1.9881699 0.45826641 23.757191 -19.608365 0 1838700 -19.608663 -19.608663 0.054820808 0.35847337 -0.2129685 0.018957554 -19.608663 0 1838800 -19.608687 -19.608687 0.029993611 0.17136662 -0.25812869 0.1767429 -19.608687 0 1838900 -19.608688 -19.608688 -0.060978117 -0.22673936 0.020110036 0.023694978 -19.608688 0 1839000 -19.608689 -19.608689 -0.053012855 -0.11763516 0.0246872 -0.066090603 -19.608689 0 1839100 -19.608689 -19.608689 0.015652747 0.034128401 -0.04380057 0.05663041 -19.608689 0 1839200 -19.608689 -19.608689 -0.024662916 -0.019807084 -0.060264046 0.0060823814 -19.608689 0 1839300 -19.608689 -19.608689 -0.039890966 -0.014707529 -0.058537703 -0.046427666 -19.608689 0 1839400 -19.608689 -19.608689 -0.013657312 -0.0183872 -0.030905525 0.0083207881 -19.608689 0 1839500 -19.608689 -19.608689 -0.030620207 -0.041294661 -0.02482621 -0.025739751 -19.608689 0 1839600 -19.608689 -19.608689 -0.0048091823 -0.00038645172 -0.0050677715 -0.0089733237 -19.608689 0 1839700 -19.608689 -19.608689 -0.00083343391 -0.000524636 -0.0013151918 -0.00066047393 -19.608689 0 1839800 -19.608689 -19.608689 0.00052932317 0.001074182 -0.00050674965 0.0010205371 -19.608689 0 1839900 -19.608689 -19.608689 2.2727898e-05 1.253737e-05 2.5051955e-05 3.059437e-05 -19.608689 0 1840000 -19.608689 -19.608689 1.1492564e-05 -4.8070386e-06 2.3037638e-05 1.6247094e-05 -19.608689 0 1840075 -19.608689 -19.608689 -7.6150202e-10 -5.6737461e-09 9.9147861e-10 2.3977615e-09 -19.608689 0 Loop time of 20.8518 on 1 procs for 1408 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 = -19.6083649781 -19.6086894449 -19.6086894449 Force two-norm initial, final = 0.10193 6.86504e-09 Force max component initial, final = 0.100051 1.35226e-09 Final line search alpha, max atom move = 0.5 6.76129e-10 Iterations, force evaluations = 1408 2815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.372 | 20.372 | 20.372 | 0.0 | 97.70 Neigh | 0.048566 | 0.048566 | 0.048566 | 0.0 | 0.23 Comm | 0.11318 | 0.11318 | 0.11318 | 0.0 | 0.54 Output | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.00 Modify | 0.0015109 | 0.0015109 | 0.0015109 | 0.0 | 0.01 Other | | 0.3156 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134305 ave 134305 max 134305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134305 Ave neighs/atom = 1157.8 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 : 1840075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840075 -19.604584 -19.604584 5.3373548 -1.5406347 0.32693451 17.225765 -19.604584 0 1840100 -19.604742 -19.604742 -0.36059476 -0.82019118 0.40351159 -0.66510469 -19.604742 0 1840200 -19.604759 -19.604759 -0.15118481 0.057386129 0.29878492 -0.80972549 -19.604759 0 1840300 -19.60476 -19.60476 -0.037605149 0.010273678 0.053208175 -0.1762973 -19.60476 0 1840400 -19.60476 -19.60476 -0.01133571 0.0038568285 0.013694352 -0.05155831 -19.60476 0 1840500 -19.60476 -19.60476 0.0038811848 0.024495475 -0.024280781 0.01142886 -19.60476 0 1840600 -19.60476 -19.60476 0.0021148785 0.00043385814 0.0009477997 0.0049629778 -19.60476 0 1840700 -19.60476 -19.60476 -0.0001576114 0.00040976468 -8.0523855e-05 -0.00080207503 -19.60476 0 1840790 -19.60476 -19.60476 8.2261728e-06 1.175662e-05 6.2368675e-06 6.6850306e-06 -19.60476 0 Loop time of 10.5991 on 1 procs for 715 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 = -19.604583871 -19.6047600772 -19.6047600772 Force two-norm initial, final = 0.0739686 3.7113e-07 Force max component initial, final = 0.0725639 8.81792e-08 Final line search alpha, max atom move = 0.5 4.40896e-08 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.342 | 10.342 | 10.342 | 0.0 | 97.57 Neigh | 0.037448 | 0.037448 | 0.037448 | 0.0 | 0.35 Comm | 0.058343 | 0.058343 | 0.058343 | 0.0 | 0.55 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.01 Other | | 0.1605 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134270 ave 134270 max 134270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134270 Ave neighs/atom = 1157.5 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 : 1840790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840790 -19.602184 -19.602184 3.3859347 -0.98370611 0.22016754 10.921343 -19.602184 0 1840800 -19.602244 -19.602244 0.12104983 -0.60781727 0.3179982 0.65296855 -19.602244 0 1840900 -19.60226 -19.60226 -0.26071683 -0.35828073 -0.35265154 -0.071218218 -19.60226 0 1841000 -19.60226 -19.60226 -0.0021303201 -0.001641283 -0.0036786763 -0.0010710009 -19.60226 0 1841100 -19.60226 -19.60226 -0.0050245082 -0.0061579167 -0.0078724774 -0.0010431306 -19.60226 0 1841200 -19.60226 -19.60226 0.00013824748 0.00062611148 -0.0006569229 0.00044555386 -19.60226 0 1841300 -19.60226 -19.60226 9.7861939e-07 -1.0831273e-07 8.4687508e-07 2.1972958e-06 -19.60226 0 1841400 -19.60226 -19.60226 1.8919068e-07 1.4034828e-07 1.6518801e-07 2.6203576e-07 -19.60226 0 1841500 -19.60226 -19.60226 1.0900886e-10 -5.6553708e-10 -7.3807277e-11 9.6637093e-10 -19.60226 0 1841593 -19.60226 -19.60226 2.2161907e-11 2.0708197e-10 -1.7000674e-11 -1.2359557e-10 -19.60226 0 Loop time of 11.8694 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6021841842 -19.6022599569 -19.6022599569 Force two-norm initial, final = 0.0469411 2.42084e-12 Force max component initial, final = 0.0460155 8.7263e-13 Final line search alpha, max atom move = 1 8.7263e-13 Iterations, force evaluations = 803 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.609 | 11.609 | 11.609 | 0.0 | 97.81 Neigh | 0.015064 | 0.015064 | 0.015064 | 0.0 | 0.13 Comm | 0.063707 | 0.063707 | 0.063707 | 0.0 | 0.54 Output | 0.0003159 | 0.0003159 | 0.0003159 | 0.0 | 0.00 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.01 Other | | 0.1805 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134253 ave 134253 max 134253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134253 Ave neighs/atom = 1157.35 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 : 1841593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841593 -19.601132 -19.601132 1.462255 -0.46372751 0.066413675 4.7840787 -19.601132 0 1841600 -19.601146 -19.601146 0.37896103 0.47051453 0.58061429 0.085754251 -19.601146 0 1841700 -19.601152 -19.601152 0.020112299 0.19881349 0.0034028538 -0.14187944 -19.601152 0 1841800 -19.601152 -19.601152 0.0024154874 0.0096267706 -0.012263352 0.0098830436 -19.601152 0 1841900 -19.601152 -19.601152 0.010007357 0.014328112 0.043438164 -0.027744205 -19.601152 0 1842000 -19.601153 -19.601153 -0.0075491993 -0.0029908291 0.0089501041 -0.028606873 -19.601153 0 1842100 -19.601153 -19.601153 -0.0055095257 0.0073076139 -0.0064275462 -0.017408645 -19.601153 0 1842170 -19.601153 -19.601153 -0.00063107324 0.00075534856 -0.0011280745 -0.0015204938 -19.601153 0 Loop time of 8.54294 on 1 procs for 577 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6011323573 -19.6011525114 -19.6011525114 Force two-norm initial, final = 0.0206905 8.71688e-06 Force max component initial, final = 0.0201596 6.40721e-06 Final line search alpha, max atom move = 1 6.40721e-06 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3468 | 8.3468 | 8.3468 | 0.0 | 97.70 Neigh | 0.018848 | 0.018848 | 0.018848 | 0.0 | 0.22 Comm | 0.04676 | 0.04676 | 0.04676 | 0.0 | 0.55 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.01 Other | | 0.1297 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134281 ave 134281 max 134281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134281 Ave neighs/atom = 1157.59 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 : 1842170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842170 -19.601414 -19.601414 -0.32680854 0.1500603 -0.041571328 -1.0889146 -19.601414 0 1842200 -19.60142 -19.60142 -0.16587852 -0.39985469 -0.13160979 0.033828922 -19.60142 0 1842300 -19.601421 -19.601421 -0.015144182 -0.059525953 0.0037626828 0.010330725 -19.601421 0 1842400 -19.601422 -19.601422 -0.008204479 0.0013432474 -0.01581981 -0.010136874 -19.601422 0 1842500 -19.601422 -19.601422 -0.0062735175 -0.0093878944 -0.0071476371 -0.002285021 -19.601422 0 1842600 -19.601422 -19.601422 0.0022555811 0.0032111138 -0.0016766616 0.0052322912 -19.601422 0 1842700 -19.601422 -19.601422 0.00015796758 -0.00014977079 0.00032087802 0.00030279551 -19.601422 0 1842800 -19.601422 -19.601422 0.00025884901 -0.00017221458 0.0006801739 0.00026858771 -19.601422 0 1842900 -19.601422 -19.601422 -8.7917828e-06 -0.00014990837 -0.00020211396 0.00032564698 -19.601422 0 1843000 -19.601422 -19.601422 2.6291593e-06 3.2494087e-06 2.0914365e-05 -1.6276295e-05 -19.601422 0 1843100 -19.601422 -19.601422 -1.0658045e-09 -1.7003638e-08 2.4385802e-09 1.1367645e-08 -19.601422 0 1843200 -19.601422 -19.601422 3.6155588e-09 3.4772761e-09 4.9364185e-09 2.4329818e-09 -19.601422 0 1843206 -19.601422 -19.601422 5.7991413e-11 4.4574213e-11 1.03053e-10 2.6347032e-11 -19.601422 0 Loop time of 15.3203 on 1 procs for 1036 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6014144104 -19.6014216874 -19.6014216874 Force two-norm initial, final = 0.00526162 1.03211e-12 Force max component initial, final = 0.00458883 4.34274e-13 Final line search alpha, max atom move = 1 4.34274e-13 Iterations, force evaluations = 1036 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.998 | 14.998 | 14.998 | 0.0 | 97.90 Neigh | 0.0073781 | 0.0073781 | 0.0073781 | 0.0 | 0.05 Comm | 0.081599 | 0.081599 | 0.081599 | 0.0 | 0.53 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.01 Other | | 0.2317 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134265 ave 134265 max 134265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134265 Ave neighs/atom = 1157.46 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 : 1843206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843206 -19.603035 -19.603035 -2.1280529 0.64672062 -0.14678141 -6.884098 -19.603035 0 1843300 -19.60307 -19.60307 -0.049417633 -0.080432563 -0.23342044 0.16560011 -19.60307 0 1843400 -19.60307 -19.60307 -0.016310277 -0.028679586 0.0062640278 -0.026515273 -19.60307 0 1843500 -19.60307 -19.60307 0.00087136501 -0.042547801 0.024884796 0.0202771 -19.60307 0 1843600 -19.60307 -19.60307 -0.0027863037 -0.0093650286 -0.0092939874 0.010300105 -19.60307 0 1843700 -19.60307 -19.60307 0.00010782327 0.00037039794 0.00033812193 -0.00038505006 -19.60307 0 1843800 -19.60307 -19.60307 -4.2338217e-05 -0.00090077422 -0.00087757488 0.0016513345 -19.60307 0 1843900 -19.60307 -19.60307 4.4519854e-05 0.00019090104 0.00018658881 -0.00024393029 -19.60307 0 1843920 -19.60307 -19.60307 8.4150394e-08 4.1698725e-06 -4.5376054e-06 6.2018406e-07 -19.60307 0 Loop time of 10.5501 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6030345224 -19.603070143 -19.603070143 Force two-norm initial, final = 0.0296484 1.96248e-07 Force max component initial, final = 0.0290101 4.11163e-08 Final line search alpha, max atom move = 0.5 2.05582e-08 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.314 | 10.314 | 10.314 | 0.0 | 97.76 Neigh | 0.019028 | 0.019028 | 0.019028 | 0.0 | 0.18 Comm | 0.057356 | 0.057356 | 0.057356 | 0.0 | 0.54 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.01 Other | | 0.1589 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134296 ave 134296 max 134296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134296 Ave neighs/atom = 1157.72 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 : 1843920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843920 -19.606018 -19.606018 -3.8644075 1.1647487 -0.24956372 -12.508407 -19.606018 0 1844000 -19.60612 -19.60612 0.071850139 0.45028251 -0.20667801 -0.028054085 -19.60612 0 1844100 -19.606121 -19.606121 0.12278541 0.2090917 0.070976281 0.088288255 -19.606121 0 1844200 -19.606121 -19.606121 0.030263244 -0.083486091 0.11762306 0.056652766 -19.606121 0 1844300 -19.606122 -19.606122 -0.1954137 -0.58890182 0.20131999 -0.19865926 -19.606122 0 1844400 -19.606122 -19.606122 -0.0025672241 -0.0051156927 -0.0023802429 -0.00020573673 -19.606122 0 1844500 -19.606122 -19.606122 -0.00015020977 8.9727051e-06 -0.00021134089 -0.00024826111 -19.606122 0 1844600 -19.606122 -19.606122 6.8075996e-05 5.4511668e-05 5.9904655e-06 0.00014372585 -19.606122 0 1844633 -19.606122 -19.606122 2.627528e-06 2.1052287e-06 1.54692e-07 5.6226634e-06 -19.606122 0 Loop time of 10.574 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6060178927 -19.6061223745 -19.6061223745 Force two-norm initial, final = 0.0537508 2.89274e-08 Force max component initial, final = 0.0527069 2.36923e-08 Final line search alpha, max atom move = 0.5 1.18461e-08 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.306 | 10.306 | 10.306 | 0.0 | 97.47 Neigh | 0.048545 | 0.048545 | 0.048545 | 0.0 | 0.46 Comm | 0.059174 | 0.059174 | 0.059174 | 0.0 | 0.56 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.01 Other | | 0.1592 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134276 ave 134276 max 134276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134276 Ave neighs/atom = 1157.55 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 : 1844633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844633 -19.610408 -19.610408 -5.641315 1.5442914 -0.38911635 -18.07912 -19.610408 0 1844700 -19.610612 -19.610612 0.27960438 1.9910826 -0.12572856 -1.0265409 -19.610612 0 1844800 -19.610622 -19.610622 0.10138928 0.23679138 0.045824853 0.021551607 -19.610622 0 1844900 -19.610623 -19.610623 0.0015990062 -0.037205228 0.020149349 0.021852898 -19.610623 0 1845000 -19.610623 -19.610623 0.00065643413 0.00021879 0.00033125156 0.0014192608 -19.610623 0 1845100 -19.610623 -19.610623 -6.4720832e-05 -4.7544468e-05 -3.9700518e-05 -0.00010691751 -19.610623 0 1845200 -19.610623 -19.610623 -8.8181286e-06 -4.4953815e-06 -1.3743078e-05 -8.2159262e-06 -19.610623 0 1845208 -19.610623 -19.610623 1.7759219e-05 4.7577225e-05 1.0705521e-06 4.6298809e-06 -19.610623 0 Loop time of 8.55412 on 1 procs for 575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6104082157 -19.6106227724 -19.6106227724 Force two-norm initial, final = 0.0775942 2.03177e-07 Force max component initial, final = 0.0761685 2.00397e-07 Final line search alpha, max atom move = 1 2.00397e-07 Iterations, force evaluations = 575 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3071 | 8.3071 | 8.3071 | 0.0 | 97.11 Neigh | 0.067217 | 0.067217 | 0.067217 | 0.0 | 0.79 Comm | 0.049583 | 0.049583 | 0.049583 | 0.0 | 0.58 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.00 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.01 Other | | 0.1294 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134257 ave 134257 max 134257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134257 Ave neighs/atom = 1157.39 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 : 1845208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845208 -19.616264 -19.616264 -7.3594085 1.8726954 -0.48044818 -23.470473 -19.616264 0 1845300 -19.616622 -19.616622 0.068351609 -0.34760003 -0.36461624 0.91727109 -19.616622 0 1845400 -19.616625 -19.616625 0.11102091 0.14747117 0.24185881 -0.056267239 -19.616625 0 1845500 -19.616626 -19.616626 0.25136077 0.2007804 0.31390784 0.23939406 -19.616626 0 1845600 -19.616629 -19.616629 0.00034232426 0.074132891 -0.056794814 -0.016311104 -19.616629 0 1845700 -19.616629 -19.616629 0.00092693379 0.011072104 -0.00093621585 -0.0073550863 -19.616629 0 1845800 -19.616629 -19.616629 0.00025658225 0.00055330962 -0.00015658404 0.00037302119 -19.616629 0 1845900 -19.616629 -19.616629 5.9125465e-05 7.832404e-05 -2.6159492e-05 0.00012521185 -19.616629 0 1845914 -19.616629 -19.616629 1.9390824e-07 7.8288129e-07 -4.093961e-06 3.8928044e-06 -19.616629 0 Loop time of 10.5394 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6162636484 -19.6166288742 -19.6166288742 Force two-norm initial, final = 0.100666 5.18229e-07 Force max component initial, final = 0.0988603 1.16807e-07 Final line search alpha, max atom move = 0.5 5.84035e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.241 | 10.241 | 10.241 | 0.0 | 97.17 Neigh | 0.078269 | 0.078269 | 0.078269 | 0.0 | 0.74 Comm | 0.060005 | 0.060005 | 0.060005 | 0.0 | 0.57 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.01 Other | | 0.1589 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134357 ave 134357 max 134357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134357 Ave neighs/atom = 1158.25 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845914 -19.623648 -19.623648 -9.0602257 2.0718891 -0.53452295 -28.718043 -19.623648 0 1846000 -19.624189 -19.624189 -1.4857434 1.1334946 -3.0803476 -2.5103772 -19.624189 0 1846100 -19.624203 -19.624203 0.10088337 -0.22201258 0.50799654 0.016666165 -19.624203 0 1846200 -19.624204 -19.624204 0.045772167 0.17993647 -0.12428658 0.08166662 -19.624204 0 1846300 -19.624204 -19.624204 -0.022385712 -0.023102596 -0.018200412 -0.025854128 -19.624204 0 1846400 -19.624204 -19.624204 -0.00042373453 -0.005083303 -0.0089079506 0.01272005 -19.624204 0 1846500 -19.624204 -19.624204 0.00368448 0.0045515736 -0.0015927495 0.0080946158 -19.624204 0 1846600 -19.624204 -19.624204 3.9165573e-05 -1.593757e-05 8.1532393e-06 0.00012528105 -19.624204 0 1846700 -19.624204 -19.624204 -8.4077081e-06 -3.2298992e-05 9.1824223e-07 6.1576259e-06 -19.624204 0 1846800 -19.624204 -19.624204 -2.3633171e-06 -5.6783745e-06 -2.875386e-07 -1.1240381e-06 -19.624204 0 1846836 -19.624204 -19.624204 -1.6971055e-05 -3.2396797e-05 7.3763491e-06 -2.5892716e-05 -19.624204 0 Loop time of 13.7875 on 1 procs for 922 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6236479568 -19.6242043631 -19.6242043631 Force two-norm initial, final = 0.123083 1.77928e-07 Force max component initial, final = 0.120928 1.36364e-07 Final line search alpha, max atom move = 1 1.36364e-07 Iterations, force evaluations = 922 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.341 | 13.341 | 13.341 | 0.0 | 96.76 Neigh | 0.15647 | 0.15647 | 0.15647 | 0.0 | 1.13 Comm | 0.081214 | 0.081214 | 0.081214 | 0.0 | 0.59 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.01 Other | | 0.2074 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134423 ave 134423 max 134423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134423 Ave neighs/atom = 1158.82 Neighbor list builds = 84 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846836 -19.632616 -19.632616 -10.778754 2.0624613 -0.59031605 -33.808407 -19.632616 0 1846900 -19.633346 -19.633346 -3.6959767 -2.3969143 -4.6545172 -4.0364985 -19.633346 0 1847000 -19.633399 -19.633399 -0.20907485 -0.55736725 -0.23622378 0.16636646 -19.633399 0 1847100 -19.6334 -19.6334 -0.02872879 -0.067836238 -0.034950097 0.016599965 -19.6334 0 1847200 -19.633401 -19.633401 -0.0065050726 -0.0065302834 -0.015713589 0.0027286549 -19.633401 0 1847300 -19.633401 -19.633401 -0.0031121933 -0.0027444596 -0.0074144734 0.00082235305 -19.633401 0 1847400 -19.633401 -19.633401 0.00018946113 -1.0964221e-05 0.00023676693 0.00034258067 -19.633401 0 1847500 -19.633401 -19.633401 -6.8338552e-06 2.4215955e-05 1.334553e-05 -5.8063051e-05 -19.633401 0 1847542 -19.633401 -19.633401 -2.5354768e-09 -6.4655442e-08 6.6852395e-08 -9.8033837e-09 -19.633401 0 Loop time of 10.5893 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6326164009 -19.6334009114 -19.6334009114 Force two-norm initial, final = 0.144767 1.08737e-08 Force max component initial, final = 0.142311 2.18718e-09 Final line search alpha, max atom move = 0.5 1.09359e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.223 | 10.223 | 10.223 | 0.0 | 96.54 Neigh | 0.14229 | 0.14229 | 0.14229 | 0.0 | 1.34 Comm | 0.063815 | 0.063815 | 0.063815 | 0.0 | 0.60 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.01 Other | | 0.1591 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134431 ave 134431 max 134431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134431 Ave neighs/atom = 1158.89 Neighbor list builds = 76 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847542 -19.643192 -19.643192 -12.442824 1.8228188 -0.57324404 -38.578046 -19.643192 0 1847600 -19.644188 -19.644188 -0.47572937 -3.7408286 -1.2903017 3.6039422 -19.644188 0 1847700 -19.64423 -19.64423 -0.015088392 -0.030993958 0.015350871 -0.029622088 -19.64423 0 1847800 -19.644231 -19.644231 0.0046574823 -0.010846313 0.043735566 -0.018916806 -19.644231 0 1847900 -19.644231 -19.644231 -5.7707912e-05 -0.0003128793 -0.00098485386 0.0011246094 -19.644231 0 1848000 -19.644231 -19.644231 -0.0049889748 -0.0026664675 -0.0056796957 -0.0066207611 -19.644231 0 1848100 -19.644231 -19.644231 -0.00015041712 0.00031508004 -4.2606762e-05 -0.00072372463 -19.644231 0 1848200 -19.644231 -19.644231 0.00018331861 0.00010045548 0.00024670876 0.0002027916 -19.644231 0 1848248 -19.644231 -19.644231 -1.0635396e-06 -3.2391956e-07 -2.5262647e-06 -3.4043465e-07 -19.644231 0 Loop time of 10.5981 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6431919394 -19.6442309787 -19.6442309787 Force two-norm initial, final = 0.165031 4.80934e-07 Force max component initial, final = 0.162319 9.04659e-08 Final line search alpha, max atom move = 0.5 4.52329e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.268 | 10.268 | 10.268 | 0.0 | 96.88 Neigh | 0.10764 | 0.10764 | 0.10764 | 0.0 | 1.02 Comm | 0.062219 | 0.062219 | 0.062219 | 0.0 | 0.59 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.01 Other | | 0.1595 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134451 ave 134451 max 134451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134451 Ave neighs/atom = 1159.06 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848248 -19.655314 -19.655314 -13.901255 1.3043264 -0.4556154 -42.552476 -19.655314 0 1848300 -19.656476 -19.656476 1.1477325 1.846008 0.7950282 0.80216135 -19.656476 0 1848400 -19.656574 -19.656574 0.10385243 0.65204977 0.073183703 -0.4136762 -19.656574 0 1848500 -19.656608 -19.656608 0.090159561 -0.043111353 0.20651283 0.10707721 -19.656608 0 1848600 -19.656608 -19.656608 -0.026579443 -0.039275779 -0.039172972 -0.0012895794 -19.656608 0 1848700 -19.656608 -19.656608 0.0018182285 0.00017899766 0.010125652 -0.0048499643 -19.656608 0 1848800 -19.656608 -19.656608 0.012774302 0.018465704 0.033972369 -0.014115169 -19.656608 0 1848900 -19.656608 -19.656608 0.00012764858 0.00037465111 0.0001767929 -0.00016849827 -19.656608 0 1849000 -19.656608 -19.656608 0.00081232967 0.0018792005 0.0019896282 -0.0014318396 -19.656608 0 1849074 -19.656608 -19.656608 9.9730501e-05 8.7943494e-05 9.5299863e-05 0.00011594815 -19.656608 0 Loop time of 12.413 on 1 procs for 826 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6553143945 -19.6566081973 -19.6566081973 Force two-norm initial, final = 0.181891 7.56147e-07 Force max component initial, final = 0.178954 4.87634e-07 Final line search alpha, max atom move = 1 4.87634e-07 Iterations, force evaluations = 826 1649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.983 | 11.983 | 11.983 | 0.0 | 96.54 Neigh | 0.16964 | 0.16964 | 0.16964 | 0.0 | 1.37 Comm | 0.074129 | 0.074129 | 0.074129 | 0.0 | 0.60 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.00 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.01 Other | | 0.1851 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134588 ave 134588 max 134588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134588 Ave neighs/atom = 1160.24 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849074 -19.668756 -19.668756 -15.043846 0.45989269 -0.19425856 -45.397173 -19.668756 0 1849100 -19.670083 -19.670083 -12.620957 -17.878556 -12.535672 -7.4486445 -19.670083 0 1849200 -19.670258 -19.670258 -0.3808399 -0.59752321 0.4809303 -1.0259268 -19.670258 0 1849300 -19.67026 -19.67026 -0.0091020185 0.036767728 -0.04540988 -0.018663904 -19.67026 0 1849400 -19.67026 -19.67026 -0.022404913 -0.0041211966 -0.0280315 -0.035062042 -19.67026 0 1849500 -19.67026 -19.67026 -0.0011057702 0.00093463439 0.00017857699 -0.004430522 -19.67026 0 1849587 -19.67026 -19.67026 -0.00028321043 -0.00015567389 -0.00032442651 -0.00036953088 -19.67026 0 Loop time of 7.69504 on 1 procs for 513 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6687559614 -19.6702600989 -19.6702600989 Force two-norm initial, final = 0.19394 2.42239e-06 Force max component initial, final = 0.190816 1.55331e-06 Final line search alpha, max atom move = 1 1.55331e-06 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4504 | 7.4504 | 7.4504 | 0.0 | 96.82 Neigh | 0.084339 | 0.084339 | 0.084339 | 0.0 | 1.10 Comm | 0.044854 | 0.044854 | 0.044854 | 0.0 | 0.58 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.01 Other | | 0.1147 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134684 ave 134684 max 134684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134684 Ave neighs/atom = 1161.07 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 : 1849587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849587 -19.683008 -19.683008 -15.584459 -0.78537785 0.33601626 -46.304015 -19.683008 0 1849600 -19.684289 -19.684289 0.75814414 0.72468074 0.59916371 0.95058798 -19.684289 0 1849700 -19.684574 -19.684574 -0.64153935 -0.042153862 -1.0736061 -0.80885809 -19.684574 0 1849800 -19.684601 -19.684601 0.11081063 -0.043927887 0.39538214 -0.019022371 -19.684601 0 1849900 -19.684602 -19.684602 0.004961316 0.054071747 -0.037688948 -0.0014988503 -19.684602 0 1850000 -19.684603 -19.684603 -0.021082132 0.013368897 -0.085192601 0.0085773089 -19.684603 0 1850100 -19.684603 -19.684603 0.0045886306 0.00043146911 0.0087533459 0.0045810767 -19.684603 0 1850200 -19.684603 -19.684603 7.9860503e-05 0.00018695912 5.9488387e-05 -6.8659978e-06 -19.684603 0 1850293 -19.684603 -19.684603 -1.2007154e-09 2.2140017e-08 -5.2117821e-09 -2.0530381e-08 -19.684603 0 Loop time of 10.6894 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6830080201 -19.684602762 -19.684602762 Force two-norm initial, final = 0.197817 2.06636e-08 Force max component initial, final = 0.194519 4.28156e-09 Final line search alpha, max atom move = 0.5 2.14078e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.264 | 10.264 | 10.264 | 0.0 | 96.02 Neigh | 0.19847 | 0.19847 | 0.19847 | 0.0 | 1.86 Comm | 0.066813 | 0.066813 | 0.066813 | 0.0 | 0.63 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.01 Other | | 0.1587 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134696 ave 134696 max 134696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134696 Ave neighs/atom = 1161.17 Neighbor list builds = 106 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1850293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850293 -19.697127 -19.697127 -15.130169 -2.4350421 1.2443716 -44.199837 -19.697127 0 1850300 -19.698109 -19.698109 -1.682415 -2.8370193 -2.9733962 0.76317041 -19.698109 0 1850400 -19.698583 -19.698583 0.57395356 0.35738196 0.77789259 0.58658614 -19.698583 0 1850500 -19.698597 -19.698597 0.29211536 -0.313299 0.51231219 0.6773329 -19.698597 0 1850600 -19.698601 -19.698601 0.2039707 0.30839529 0.29904743 0.0044693839 -19.698601 0 1850700 -19.698602 -19.698602 -0.073107373 -0.07377104 -0.055714361 -0.089836717 -19.698602 0 1850800 -19.698603 -19.698603 -0.04869126 -0.065004518 -0.02883513 -0.052234133 -19.698603 0 1850900 -19.698603 -19.698603 -0.048330822 -0.044696706 -0.04989188 -0.050403879 -19.698603 0 1851000 -19.698603 -19.698603 -0.014841488 0.24059452 -0.11884096 -0.16627802 -19.698603 0 1851100 -19.698603 -19.698603 -0.0017344979 0.0013167235 -0.0034665102 -0.0030537071 -19.698603 0 1851200 -19.698603 -19.698603 -0.00039665053 -0.00036932786 -0.00037342626 -0.00044719747 -19.698603 0 1851300 -19.698603 -19.698603 -1.5124225e-05 -2.9253179e-05 -1.5136727e-05 -9.8276854e-07 -19.698603 0 1851355 -19.698603 -19.698603 4.2403027e-09 -1.1865491e-06 5.6962907e-07 6.296409e-07 -19.698603 0 Loop time of 15.8384 on 1 procs for 1062 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 = -19.6971268978 -19.6986030729 -19.6986030729 Force two-norm initial, final = 0.189141 1.17182e-08 Force max component initial, final = 0.185575 4.97865e-09 Final line search alpha, max atom move = 0.5 2.48933e-09 Iterations, force evaluations = 1062 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.397 | 15.397 | 15.397 | 0.0 | 97.21 Neigh | 0.11182 | 0.11182 | 0.11182 | 0.0 | 0.71 Comm | 0.089908 | 0.089908 | 0.089908 | 0.0 | 0.57 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.01 Other | | 0.2379 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134843 ave 134843 max 134843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134843 Ave neighs/atom = 1162.44 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 : 1851355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851355 -19.709648 -19.709648 -13.236133 -4.4261335 2.6300203 -37.912284 -19.709648 0 1851400 -19.710687 -19.710687 2.0901664 4.1925072 -1.1665856 3.2445776 -19.710687 0 1851500 -19.710753 -19.710753 0.0021117141 0.0060669251 -0.020335056 0.020603274 -19.710753 0 1851600 -19.710754 -19.710754 -0.0053464319 -0.043348725 0.069980197 -0.042670768 -19.710754 0 1851700 -19.710754 -19.710754 0.0019598922 0.003545055 0.0019118488 0.00042277281 -19.710754 0 1851800 -19.710754 -19.710754 0.0020939239 0.0022041802 0.00218939 0.0018882015 -19.710754 0 1851900 -19.710754 -19.710754 -7.5596448e-05 -5.4164844e-05 -4.9841577e-05 -0.00012278292 -19.710754 0 1852000 -19.710754 -19.710754 1.0572422e-05 -5.3049159e-06 -7.4194355e-06 4.4441617e-05 -19.710754 0 1852061 -19.710754 -19.710754 -1.2260055e-09 1.1158443e-05 -1.0953752e-05 -2.0836857e-07 -19.710754 0 Loop time of 10.5885 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7096481621 -19.7107538245 -19.7107538245 Force two-norm initial, final = 0.163405 8.00389e-08 Force max component initial, final = 0.159093 4.68017e-08 Final line search alpha, max atom move = 0.5 2.34008e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.254 | 10.254 | 10.254 | 0.0 | 96.84 Neigh | 0.11321 | 0.11321 | 0.11321 | 0.0 | 1.07 Comm | 0.061921 | 0.061921 | 0.061921 | 0.0 | 0.58 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.01 Other | | 0.1581 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134859 ave 134859 max 134859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134859 Ave neighs/atom = 1162.58 Neighbor list builds = 61 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852061 -19.718774 -19.718774 -9.5659118 -6.370733 4.4954473 -26.82245 -19.718774 0 1852100 -19.719316 -19.719316 -1.2909807 -2.2842509 0.63163894 -2.2203302 -19.719316 0 1852200 -19.71935 -19.71935 -0.156138 0.020242879 -0.58352271 0.094865845 -19.71935 0 1852300 -19.719352 -19.719352 0.04409901 0.23552307 -0.075937531 -0.027288505 -19.719352 0 1852400 -19.719354 -19.719354 0.24581485 0.040036491 0.39807623 0.29933185 -19.719354 0 1852500 -19.719359 -19.719359 0.058018259 0.062970294 0.073033041 0.038051441 -19.719359 0 1852600 -19.719359 -19.719359 -0.0098971393 0.028280237 0.015294255 -0.07326591 -19.719359 0 1852700 -19.719359 -19.719359 0.073213092 0.026035178 0.082822764 0.11078133 -19.719359 0 1852800 -19.71936 -19.71936 -0.048469025 -0.051636083 -0.084551083 -0.0092199096 -19.71936 0 1852900 -19.71936 -19.71936 -0.021875695 -0.0072154635 -0.01233696 -0.046074662 -19.71936 0 1853000 -19.71936 -19.71936 -0.003088461 -0.0094677606 -0.0092791075 0.0094814851 -19.71936 0 1853100 -19.71936 -19.71936 -0.0012381716 0.0045431496 -0.0047382576 -0.0035194069 -19.71936 0 1853200 -19.71936 -19.71936 3.5133983e-05 7.9390574e-05 0.00011694659 -9.0935218e-05 -19.71936 0 1853300 -19.71936 -19.71936 9.0432277e-06 -7.3466091e-06 -1.0274212e-05 4.4750504e-05 -19.71936 0 1853400 -19.71936 -19.71936 -5.9126052e-08 -3.2548674e-08 -4.6134528e-08 -9.8694955e-08 -19.71936 0 1853500 -19.71936 -19.71936 -2.574116e-10 -3.682549e-10 8.6407711e-12 -4.1262065e-10 -19.71936 0 1853600 -19.71936 -19.71936 6.9009965e-10 -1.5849053e-10 9.7327695e-10 1.2555125e-09 -19.71936 0 1853601 -19.71936 -19.71936 2.487415e-11 -4.9527015e-11 2.5503758e-10 -1.3088812e-10 -19.71936 0 Loop time of 22.9719 on 1 procs for 1540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7187742243 -19.7193596092 -19.7193596092 Force two-norm initial, final = 0.119294 1.40867e-12 Force max component initial, final = 0.112508 1.06935e-12 Final line search alpha, max atom move = 1 1.06935e-12 Iterations, force evaluations = 1540 3079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.423 | 22.423 | 22.423 | 0.0 | 97.61 Neigh | 0.076656 | 0.076656 | 0.076656 | 0.0 | 0.33 Comm | 0.12533 | 0.12533 | 0.12533 | 0.0 | 0.55 Output | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.00 Modify | 0.0016129 | 0.0016129 | 0.0016129 | 0.0 | 0.01 Other | | 0.3449 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134924 ave 134924 max 134924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134924 Ave neighs/atom = 1163.14 Neighbor list builds = 41 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 : 1853601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853601 -19.723024 -19.723024 -4.4216877 -7.9439318 6.5520851 -11.873217 -19.723024 0 1853700 -19.723189 -19.723189 0.01914851 0.090496733 -0.18321252 0.15016132 -19.723189 0 1853800 -19.723194 -19.723194 -0.20992253 -0.039489536 -0.053431807 -0.53684624 -19.723194 0 1853900 -19.723195 -19.723195 -0.08464607 -0.14950997 -0.14518313 0.040754891 -19.723195 0 1854000 -19.723196 -19.723196 0.029859921 -0.017844783 0.091357422 0.016067124 -19.723196 0 1854100 -19.723196 -19.723196 -0.011378066 0.0012743484 -0.02181446 -0.013594085 -19.723196 0 1854200 -19.723196 -19.723196 -0.0029163419 -0.0030592679 0.003614634 -0.0093043918 -19.723196 0 1854300 -19.723196 -19.723196 -0.0047096231 -0.015143224 -0.0009702844 0.0019846397 -19.723196 0 1854400 -19.723196 -19.723196 0.0033260626 0.00037620123 -0.0012167169 0.010818703 -19.723196 0 1854500 -19.723196 -19.723196 0.0031924927 0.002439339 0.0017213887 0.0054167505 -19.723196 0 1854600 -19.723196 -19.723196 0.0048317157 0.0057236526 0.0043899482 0.0043815462 -19.723196 0 1854700 -19.723196 -19.723196 2.1113831e-05 -0.00020483581 0.00093889468 -0.00067071738 -19.723196 0 1854800 -19.723196 -19.723196 2.401025e-07 -8.6684784e-06 -3.7271612e-06 1.3115947e-05 -19.723196 0 1854877 -19.723196 -19.723196 -2.0402806e-07 3.6875336e-07 -9.7510015e-07 -5.737395e-09 -19.723196 0 Loop time of 19.0578 on 1 procs for 1276 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.723024087 -19.7231961187 -19.7231961187 Force two-norm initial, final = 0.0670341 4.49785e-09 Force max component initial, final = 0.0497879 4.08776e-09 Final line search alpha, max atom move = 1 4.08776e-09 Iterations, force evaluations = 1276 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.577 | 18.577 | 18.577 | 0.0 | 97.48 Neigh | 0.070239 | 0.070239 | 0.070239 | 0.0 | 0.37 Comm | 0.10405 | 0.10405 | 0.10405 | 0.0 | 0.55 Output | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.00 Modify | 0.0014424 | 0.0014424 | 0.0014424 | 0.0 | 0.01 Other | | 0.3047 | | | 1.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134925 ave 134925 max 134925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134925 Ave neighs/atom = 1163.15 Neighbor list builds = 38 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1854877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854877 -19.722075 -19.722075 1.1995934 -8.7656121 8.3415501 4.0228421 -19.722075 0 1854900 -19.722136 -19.722136 -0.30284542 -0.43254302 -0.25529657 -0.22069669 -19.722136 0 1855000 -19.722143 -19.722143 0.037944498 0.13129975 -0.13035104 0.11288479 -19.722143 0 1855100 -19.722144 -19.722144 0.0062468765 0.021227508 0.013752774 -0.016239653 -19.722144 0 1855200 -19.722144 -19.722144 0.053138883 0.039132462 0.095422429 0.024861756 -19.722144 0 1855300 -19.722144 -19.722144 0.010326851 0.010296056 0.0087518874 0.01193261 -19.722144 0 1855400 -19.722144 -19.722144 0.0042347849 -0.013042172 -0.0088323906 0.034578917 -19.722144 0 1855500 -19.722144 -19.722144 -0.0003276283 -0.00088286821 -0.00068386134 0.00058384465 -19.722144 0 1855600 -19.722144 -19.722144 -0.00044111273 -0.0012656361 -0.00081240006 0.00075469794 -19.722144 0 1855700 -19.722144 -19.722144 -7.8462503e-05 -0.0002895556 0.0001299371 -7.5769009e-05 -19.722144 0 1855800 -19.722144 -19.722144 -0.0003279646 -0.0005832628 4.8336223e-05 -0.00044896722 -19.722144 0 1855900 -19.722144 -19.722144 -7.84872e-05 0.00013238322 -0.00022417697 -0.00014366786 -19.722144 0 1856000 -19.722144 -19.722144 -8.2873191e-06 -8.3984535e-06 -9.3474377e-06 -7.116066e-06 -19.722144 0 1856078 -19.722144 -19.722144 1.6672592e-05 2.1958073e-05 2.3572597e-05 4.4871048e-06 -19.722144 0 Loop time of 17.8358 on 1 procs for 1201 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7220746946 -19.7221442423 -19.7221442423 Force two-norm initial, final = 0.0540422 1.36582e-07 Force max component initial, final = 0.036752 9.88205e-08 Final line search alpha, max atom move = 1 9.88205e-08 Iterations, force evaluations = 1201 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.451 | 17.451 | 17.451 | 0.0 | 97.84 Neigh | 0.018595 | 0.018595 | 0.018595 | 0.0 | 0.10 Comm | 0.095693 | 0.095693 | 0.095693 | 0.0 | 0.54 Output | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.00 Modify | 0.0012777 | 0.0012777 | 0.0012777 | 0.0 | 0.01 Other | | 0.2687 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134895 ave 134895 max 134895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134895 Ave neighs/atom = 1162.89 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 : 1856078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856078 -19.717002 -19.717002 5.9189727 -8.8052936 9.3583611 17.203851 -19.717002 0 1856100 -19.717204 -19.717204 -0.45264325 0.30365404 -0.93332627 -0.72825754 -19.717204 0 1856200 -19.717222 -19.717222 -0.13124949 0.46219346 -0.38097003 -0.47497191 -19.717222 0 1856300 -19.717226 -19.717226 -0.34348355 -0.037368434 -0.69419188 -0.29889034 -19.717226 0 1856400 -19.717227 -19.717227 -0.15288254 -0.312197 -0.12979948 -0.01665115 -19.717227 0 1856500 -19.717229 -19.717229 0.098236461 0.17422889 0.075918666 0.044561829 -19.717229 0 1856600 -19.717229 -19.717229 0.00034059341 0.010765775 -0.010195726 0.00045173152 -19.717229 0 1856700 -19.717229 -19.717229 -0.0023483593 0.0068002712 -0.0093532734 -0.0044920756 -19.717229 0 1856800 -19.717229 -19.717229 0.00011850293 0.0024644823 -0.0015496502 -0.00055932336 -19.717229 0 1856900 -19.717229 -19.717229 -0.00029754921 -0.00021277016 -0.00033872698 -0.00034115048 -19.717229 0 1857000 -19.717229 -19.717229 -3.3126466e-06 -5.5450021e-07 5.4868305e-06 -1.487027e-05 -19.717229 0 1857100 -19.717229 -19.717229 2.4366673e-07 4.2224266e-07 3.6131724e-07 -5.2559708e-08 -19.717229 0 1857200 -19.717229 -19.717229 -1.9750446e-08 1.83841e-08 -2.0554593e-08 -5.7080846e-08 -19.717229 0 1857216 -19.717229 -19.717229 -5.9967246e-08 -5.061182e-08 -7.6688575e-08 -5.2601343e-08 -19.717229 0 Loop time of 16.9262 on 1 procs for 1138 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7170023635 -19.71722907 -19.71722907 Force two-norm initial, final = 0.0912642 5.43569e-10 Force max component initial, final = 0.0721337 3.21548e-10 Final line search alpha, max atom move = 1 3.21548e-10 Iterations, force evaluations = 1138 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.537 | 16.537 | 16.537 | 0.0 | 97.70 Neigh | 0.040902 | 0.040902 | 0.040902 | 0.0 | 0.24 Comm | 0.09182 | 0.09182 | 0.09182 | 0.0 | 0.54 Output | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.00 Modify | 0.0012767 | 0.0012767 | 0.0012767 | 0.0 | 0.01 Other | | 0.2544 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134940 ave 134940 max 134940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134940 Ave neighs/atom = 1163.28 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 : 1857216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857216 -19.709606 -19.709606 8.8714196 -8.255257 9.4240206 25.445495 -19.709606 0 1857300 -19.710018 -19.710018 -0.26438031 0.48419701 -0.078562281 -1.1987757 -19.710018 0 1857400 -19.710029 -19.710029 0.26470301 0.081929977 0.39012729 0.32205175 -19.710029 0 1857500 -19.71003 -19.71003 0.14218139 0.0146833 0.22175917 0.19010169 -19.71003 0 1857600 -19.710033 -19.710033 0.17608289 0.0036785127 0.15743238 0.36713776 -19.710033 0 1857700 -19.710033 -19.710033 0.0022149941 0.0027778334 -0.00010011163 0.0039672604 -19.710033 0 1857800 -19.710033 -19.710033 0.0034334654 0.0053054151 0.0088538288 -0.0038588476 -19.710033 0 1857900 -19.710033 -19.710033 0.00034804786 0.00033750936 -4.3166214e-05 0.00074980043 -19.710033 0 1858000 -19.710033 -19.710033 0.00056370767 0.00079109891 0.00019309113 0.00070693299 -19.710033 0 1858100 -19.710033 -19.710033 0.00015841231 -0.00024891919 0.00043795428 0.00028620185 -19.710033 0 1858200 -19.710033 -19.710033 -0.0001485549 -0.00026935841 -7.7699314e-05 -9.8606962e-05 -19.710033 0 1858273 -19.710033 -19.710033 2.1082538e-07 3.9126847e-07 -1.192111e-06 1.4333187e-06 -19.710033 0 Loop time of 15.7831 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7096063722 -19.710033294 -19.710033294 Force two-norm initial, final = 0.120753 4.33876e-07 Force max component initial, final = 0.106707 9.09486e-08 Final line search alpha, max atom move = 0.5 4.54743e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.36 | 15.36 | 15.36 | 0.0 | 97.32 Neigh | 0.096851 | 0.096851 | 0.096851 | 0.0 | 0.61 Comm | 0.088606 | 0.088606 | 0.088606 | 0.0 | 0.56 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.01 Other | | 0.2366 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134843 ave 134843 max 134843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134843 Ave neighs/atom = 1162.44 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 : 1858273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858273 -19.717271 -19.717271 -8.611344 -1.3352576 -0.24607205 -24.252702 -19.717271 0 1858300 -19.717657 -19.717657 1.1676029 0.76015274 2.8185363 -0.075880467 -19.717657 0 1858400 -19.717698 -19.717698 0.92384342 1.1381992 1.3594034 0.27392772 -19.717698 0 1858500 -19.7177 -19.7177 -0.18246428 -0.046861271 -0.49494851 -0.0055830668 -19.7177 0 1858600 -19.717702 -19.717702 -0.086514016 0.22701689 -0.24346849 -0.24309045 -19.717702 0 1858700 -19.717703 -19.717703 0.065028619 0.091902662 0.026137416 0.07704578 -19.717703 0 1858800 -19.717703 -19.717703 0.0013054345 -0.0029706632 0.0097836449 -0.0028966783 -19.717703 0 1858900 -19.717703 -19.717703 -0.0024087187 -0.0029367863 -0.0049585903 0.00066922062 -19.717703 0 1859000 -19.717703 -19.717703 -0.00034761211 -0.00040459227 -0.00057597782 -6.2266225e-05 -19.717703 0 1859100 -19.717703 -19.717703 5.5899612e-05 -0.00012384622 -0.00011527984 0.00040682489 -19.717703 0 1859200 -19.717703 -19.717703 5.0304757e-05 6.7521144e-05 4.3032682e-05 4.0360445e-05 -19.717703 0 1859300 -19.717703 -19.717703 -1.772987e-07 1.4743368e-06 -1.2466019e-08 -1.9937669e-06 -19.717703 0 1859330 -19.717703 -19.717703 -3.5050629e-10 5.2214175e-10 -6.7392548e-10 -8.9973514e-10 -19.717703 0 Loop time of 15.7857 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7172708482 -19.7177033962 -19.7177033962 Force two-norm initial, final = 0.10375 3.54201e-10 Force max component initial, final = 0.10173 7.28669e-11 Final line search alpha, max atom move = 0.5 3.64334e-11 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.365 | 15.365 | 15.365 | 0.0 | 97.34 Neigh | 0.093832 | 0.093832 | 0.093832 | 0.0 | 0.59 Comm | 0.088315 | 0.088315 | 0.088315 | 0.0 | 0.56 Output | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.00 Modify | 0.001117 | 0.001117 | 0.001117 | 0.0 | 0.01 Other | | 0.2369 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134971 ave 134971 max 134971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134971 Ave neighs/atom = 1163.54 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 : 1859330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859330 -19.709755 -19.709755 9.3694958 -8.0705746 9.8341052 26.344957 -19.709755 0 1859400 -19.710187 -19.710187 1.6718761 1.7590876 1.8784912 1.3780496 -19.710187 0 1859500 -19.710202 -19.710202 -0.22503222 0.0092468191 -0.37298839 -0.31135508 -19.710202 0 1859600 -19.710203 -19.710203 -0.08081104 -0.034932447 -0.077140431 -0.13036024 -19.710203 0 1859700 -19.710204 -19.710204 -0.32140898 -0.12108248 -0.47827126 -0.36487319 -19.710204 0 1859800 -19.710204 -19.710204 0.005828531 -0.032194025 0.003222372 0.046457246 -19.710204 0 1859900 -19.710204 -19.710204 -0.00066975719 0.00066226505 0.0013792375 -0.0040507741 -19.710204 0 1860000 -19.710204 -19.710204 0.0012781358 0.0016437189 -0.0034168955 0.005607584 -19.710204 0 1860041 -19.710204 -19.710204 -6.8052468e-05 -8.486272e-05 -1.5320281e-05 -0.0001039744 -19.710204 0 Loop time of 10.6386 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7097548355 -19.7102040162 -19.7102040162 Force two-norm initial, final = 0.124538 1.10445e-06 Force max component initial, final = 0.110477 4.35989e-07 Final line search alpha, max atom move = 0.5 2.17995e-07 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.331 | 10.331 | 10.331 | 0.0 | 97.11 Neigh | 0.08614 | 0.08614 | 0.08614 | 0.0 | 0.81 Comm | 0.060985 | 0.060985 | 0.060985 | 0.0 | 0.57 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.00074244 | 0.00074244 | 0.00074244 | 0.0 | 0.01 Other | | 0.1595 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134907 ave 134907 max 134907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134907 Ave neighs/atom = 1162.99 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 : 1860041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860041 -19.702292 -19.702292 9.4278844 -6.7579925 8.5766594 26.464986 -19.702292 0 1860100 -19.702728 -19.702728 -0.12294062 0.016391711 -0.30204418 -0.083169397 -19.702728 0 1860200 -19.702737 -19.702737 0.052992681 -0.01824078 -0.016340704 0.19355953 -19.702737 0 1860300 -19.702737 -19.702737 0.03037897 0.085951542 0.010464211 -0.005278843 -19.702737 0 1860400 -19.702737 -19.702737 0.0035677164 0.0075303415 -0.00045705398 0.0036298615 -19.702737 0 1860500 -19.702737 -19.702737 0.0019277557 0.0038102059 0.0035226999 -0.0015496385 -19.702737 0 1860600 -19.702737 -19.702737 5.6215545e-05 8.4643319e-05 5.9253649e-06 7.807795e-05 -19.702737 0 1860700 -19.702737 -19.702737 2.4877038e-06 -7.8962321e-06 5.4813726e-05 -3.9454382e-05 -19.702737 0 1860747 -19.702737 -19.702737 1.3027303e-09 2.1604845e-09 7.1629919e-10 1.0314073e-09 -19.702737 0 Loop time of 10.5162 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7022916605 -19.7027373884 -19.7027373884 Force two-norm initial, final = 0.121972 4.54444e-09 Force max component initial, final = 0.111009 1.46867e-09 Final line search alpha, max atom move = 0.5 7.34336e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.263 | 10.263 | 10.263 | 0.0 | 97.59 Neigh | 0.037112 | 0.037112 | 0.037112 | 0.0 | 0.35 Comm | 0.057423 | 0.057423 | 0.057423 | 0.0 | 0.55 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.01 Other | | 0.1577 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134851 ave 134851 max 134851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134851 Ave neighs/atom = 1162.51 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 : 1860747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860747 -19.695739 -19.695739 8.412964 -5.398888 6.9965893 23.641191 -19.695739 0 1860800 -19.696074 -19.696074 0.59778271 0.93484895 0.86062243 -0.0021232653 -19.696074 0 1860900 -19.696095 -19.696095 -0.010991092 -0.02140974 0.024267908 -0.035831446 -19.696095 0 1861000 -19.696095 -19.696095 0.080477208 0.023861523 0.15012116 0.067448942 -19.696095 0 1861100 -19.696095 -19.696095 -0.01169197 0.15466657 0.14788003 -0.33762251 -19.696095 0 1861200 -19.696096 -19.696096 0.016369509 0.051514144 0.012393174 -0.01479879 -19.696096 0 1861300 -19.696096 -19.696096 0.0089642675 -0.0069561826 0.0068193315 0.027029654 -19.696096 0 1861400 -19.696096 -19.696096 0.0049346759 0.0061253594 0.005048891 0.0036297774 -19.696096 0 1861500 -19.696096 -19.696096 0.00060488238 0.001482325 0.0010685363 -0.00073621416 -19.696096 0 1861600 -19.696096 -19.696096 -0.00029967168 -0.00092548318 -0.0003316293 0.00035809745 -19.696096 0 1861700 -19.696096 -19.696096 0.0018336917 0.0015141418 0.0021832184 0.0018037149 -19.696096 0 1861800 -19.696096 -19.696096 -6.0259403e-05 -4.6246884e-05 -2.3937093e-05 -0.00011059423 -19.696096 0 1861900 -19.696096 -19.696096 -5.5255753e-06 -7.5255803e-06 -6.3477198e-06 -2.7034259e-06 -19.696096 0 1862000 -19.696096 -19.696096 8.7966542e-07 2.4958363e-06 1.8576826e-06 -1.7145227e-06 -19.696096 0 1862100 -19.696096 -19.696096 -3.5259269e-10 -1.6382581e-09 -2.4451299e-09 3.0256099e-09 -19.696096 0 1862200 -19.696096 -19.696096 4.0456975e-12 5.8800336e-09 4.6206157e-09 -1.0488512e-08 -19.696096 0 1862240 -19.696096 -19.696096 2.5211652e-10 4.6047894e-10 -5.3518784e-10 8.3105846e-10 -19.696096 0 Loop time of 22.1785 on 1 procs for 1493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6957393762 -19.6960956552 -19.6960956552 Force two-norm initial, final = 0.107592 7.45468e-12 Force max component initial, final = 0.0991909 3.48673e-12 Final line search alpha, max atom move = 1 3.48673e-12 Iterations, force evaluations = 1493 2982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.647 | 21.647 | 21.647 | 0.0 | 97.61 Neigh | 0.071138 | 0.071138 | 0.071138 | 0.0 | 0.32 Comm | 0.12217 | 0.12217 | 0.12217 | 0.0 | 0.55 Output | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.00 Modify | 0.0016253 | 0.0016253 | 0.0016253 | 0.0 | 0.01 Other | | 0.3357 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134738 ave 134738 max 134738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134738 Ave neighs/atom = 1161.53 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 : 1862240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862240 -19.690502 -19.690502 6.79914 -4.0589641 5.3285787 19.127805 -19.690502 0 1862300 -19.69073 -19.69073 0.14491464 0.24385132 0.23348267 -0.042590062 -19.69073 0 1862400 -19.690734 -19.690734 0.09014107 0.1599185 0.096301893 0.014202815 -19.690734 0 1862500 -19.690735 -19.690735 0.13925647 0.25388812 0.064892825 0.098988463 -19.690735 0 1862600 -19.690737 -19.690737 0.20174594 0.22792247 0.13259155 0.24472379 -19.690737 0 1862700 -19.690738 -19.690738 0.0020921924 0.002493474 0.0021247723 0.001658331 -19.690738 0 1862800 -19.690738 -19.690738 0.0052521293 0.0045003325 0.0036593728 0.0075966825 -19.690738 0 1862900 -19.690738 -19.690738 1.4861696e-05 2.3380932e-06 1.2472876e-05 2.9774119e-05 -19.690738 0 1863000 -19.690738 -19.690738 7.682609e-06 1.0641338e-05 1.4836594e-05 -2.4301046e-06 -19.690738 0 1863100 -19.690738 -19.690738 8.1478518e-07 1.4947794e-06 2.4211369e-06 -1.4715608e-06 -19.690738 0 1863200 -19.690738 -19.690738 6.3281924e-08 1.0879524e-06 4.8593475e-07 -1.3840414e-06 -19.690738 0 1863300 -19.690738 -19.690738 1.4471676e-09 1.8947699e-09 1.2085813e-09 1.2381516e-09 -19.690738 0 1863311 -19.690738 -19.690738 -7.0041266e-11 8.4441241e-10 -3.2083457e-10 -7.3370164e-10 -19.690738 0 Loop time of 15.9003 on 1 procs for 1071 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6905019159 -19.6907378229 -19.6907378229 Force two-norm initial, final = 0.0864337 2.44204e-11 Force max component initial, final = 0.0802737 4.81258e-12 Final line search alpha, max atom move = 0.5 2.40629e-12 Iterations, force evaluations = 1071 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.532 | 15.532 | 15.532 | 0.0 | 97.68 Neigh | 0.041283 | 0.041283 | 0.041283 | 0.0 | 0.26 Comm | 0.086285 | 0.086285 | 0.086285 | 0.0 | 0.54 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.01 Other | | 0.2394 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134725 ave 134725 max 134725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134725 Ave neighs/atom = 1161.42 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 : 1863311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863311 -19.686783 -19.686783 4.864825 -2.7646684 3.6823826 13.676761 -19.686783 0 1863400 -19.686905 -19.686905 0.0045448471 0.13213229 -0.16170865 0.043210904 -19.686905 0 1863500 -19.686907 -19.686907 0.065910197 0.083228863 0.0055229105 0.10897882 -19.686907 0 1863600 -19.686907 -19.686907 -0.030972359 -0.046345067 -0.031161047 -0.015410962 -19.686907 0 1863700 -19.686908 -19.686908 -0.010232376 0.0115108 0.010715469 -0.052923398 -19.686908 0 1863800 -19.686908 -19.686908 -0.0016456417 -0.013685069 0.0016565811 0.0070915626 -19.686908 0 1863900 -19.686908 -19.686908 0.009118418 0.0039355808 0.012112915 0.011306758 -19.686908 0 1864000 -19.686908 -19.686908 0.0030976322 0.001834675 0.0038994197 0.0035588019 -19.686908 0 1864100 -19.686908 -19.686908 -0.00020297334 0.00020951259 -0.00010021388 -0.00071821872 -19.686908 0 1864200 -19.686908 -19.686908 0.00017488303 0.00015273187 0.00023291305 0.00013900416 -19.686908 0 1864300 -19.686908 -19.686908 6.1947517e-07 6.447427e-07 3.6510986e-07 8.4857294e-07 -19.686908 0 1864394 -19.686908 -19.686908 -2.6074543e-08 -4.7979317e-08 -1.7615553e-08 -1.2628758e-08 -19.686908 0 Loop time of 16.0935 on 1 procs for 1083 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 = -19.6867828877 -19.6869077488 -19.6869077488 Force two-norm initial, final = 0.0615833 4.30551e-10 Force max component initial, final = 0.0574088 2.01432e-10 Final line search alpha, max atom move = 0.5 1.00716e-10 Iterations, force evaluations = 1083 2163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.717 | 15.717 | 15.717 | 0.0 | 97.66 Neigh | 0.041447 | 0.041447 | 0.041447 | 0.0 | 0.26 Comm | 0.087739 | 0.087739 | 0.087739 | 0.0 | 0.55 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.01 Other | | 0.2454 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134712 ave 134712 max 134712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134712 Ave neighs/atom = 1161.31 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 : 1864394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864394 -19.684678 -19.684678 2.7568395 -1.5040316 2.0167728 7.7577773 -19.684678 0 1864400 -19.684709 -19.684709 -1.6563603 -2.2770387 0.14737792 -2.83942 -19.684709 0 1864500 -19.684724 -19.684724 0.010705679 0.028046582 0.02770419 -0.023633735 -19.684724 0 1864600 -19.684724 -19.684724 0.031677736 0.061368136 0.010898624 0.022766447 -19.684724 0 1864700 -19.684724 -19.684724 0.012583955 -0.018741181 0.020876049 0.035616997 -19.684724 0 1864800 -19.684724 -19.684724 0.040346752 0.034853634 0.04733698 0.038849642 -19.684724 0 1864900 -19.684724 -19.684724 0.00058132018 -0.00027152992 0.00064767505 0.0013678154 -19.684724 0 1865000 -19.684724 -19.684724 8.533999e-05 0.00029576475 0.00016872375 -0.00020846853 -19.684724 0 1865100 -19.684724 -19.684724 1.0392203e-07 -2.7392227e-06 4.5322349e-06 -1.4812462e-06 -19.684724 0 Loop time of 10.4879 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6846781291 -19.6847238301 -19.6847238301 Force two-norm initial, final = 0.0348806 9.5499e-07 Force max component initial, final = 0.0325684 2.33093e-07 Final line search alpha, max atom move = 0.5 1.16547e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.252 | 10.252 | 10.252 | 0.0 | 97.75 Neigh | 0.018758 | 0.018758 | 0.018758 | 0.0 | 0.18 Comm | 0.056878 | 0.056878 | 0.056878 | 0.0 | 0.54 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.01 Other | | 0.1597 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134687 ave 134687 max 134687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134687 Ave neighs/atom = 1161.09 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 : 1865100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865100 -19.684226 -19.684226 0.63804364 -0.32935509 0.47222623 1.7712598 -19.684226 0 1865200 -19.684234 -19.684234 -0.18795517 -0.2446869 -0.14248653 -0.17669207 -19.684234 0 1865300 -19.684235 -19.684235 -0.043333667 -0.089979747 -0.086423196 0.046401943 -19.684235 0 1865400 -19.684235 -19.684235 0.02032623 0.028571088 0.043940959 -0.011533357 -19.684235 0 1865500 -19.684235 -19.684235 0.075636191 0.10752311 0.076605197 0.042780262 -19.684235 0 1865600 -19.684235 -19.684235 -0.010810843 0.0029259597 -0.013543899 -0.02181459 -19.684235 0 1865700 -19.684235 -19.684235 -0.00083444529 -0.0031231875 -0.0016500044 0.002269856 -19.684235 0 1865800 -19.684235 -19.684235 0.006180783 0.0034909595 0.0059961795 0.0090552102 -19.684235 0 1865900 -19.684235 -19.684235 -0.0001399586 8.1601307e-05 -0.0017813709 0.0012798938 -19.684235 0 1866000 -19.684235 -19.684235 -7.5440636e-06 -5.1812325e-05 3.3979718e-06 2.5782162e-05 -19.684235 0 1866100 -19.684235 -19.684235 3.7243317e-06 -7.2461315e-07 1.1276829e-05 6.2077967e-07 -19.684235 0 1866157 -19.684235 -19.684235 2.5262568e-09 -8.0348154e-09 -6.2508111e-09 2.1864397e-08 -19.684235 0 Loop time of 15.6296 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6842257671 -19.6842351257 -19.6842351257 Force two-norm initial, final = 0.00837275 6.19847e-10 Force max component initial, final = 0.00743666 1.37684e-10 Final line search alpha, max atom move = 0.5 6.88421e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.299 | 15.299 | 15.299 | 0.0 | 97.88 Neigh | 0.007525 | 0.007525 | 0.007525 | 0.0 | 0.05 Comm | 0.083614 | 0.083614 | 0.083614 | 0.0 | 0.53 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.01 Other | | 0.2379 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134682 ave 134682 max 134682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134682 Ave neighs/atom = 1161.05 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 : 1866157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866157 -19.685433 -19.685433 -1.4497564 0.85195471 -1.0564744 -4.1447494 -19.685433 0 1866200 -19.68545 -19.68545 -0.071259806 -0.052418539 -0.098673466 -0.062687412 -19.68545 0 1866300 -19.685451 -19.685451 -0.046583903 -0.029809326 -0.057994029 -0.051948355 -19.685451 0 1866400 -19.685451 -19.685451 -0.060220906 -0.10465949 -0.0081032664 -0.067899964 -19.685451 0 1866500 -19.685451 -19.685451 -0.056557332 -0.010238048 -0.080303762 -0.079130185 -19.685451 0 1866600 -19.685452 -19.685452 -0.019025756 -0.019880669 -0.011581868 -0.025614733 -19.685452 0 1866700 -19.685452 -19.685452 -0.008895125 -0.0052968188 -0.010144425 -0.011244131 -19.685452 0 1866800 -19.685452 -19.685452 -0.0012583647 0.00094373185 -0.0070528388 0.0023340128 -19.685452 0 1866900 -19.685452 -19.685452 3.3788434e-05 0.00049315449 -0.0024428679 0.0020510787 -19.685452 0 1867000 -19.685452 -19.685452 1.9697816e-05 2.8494507e-05 2.3867515e-05 6.7314242e-06 -19.685452 0 1867062 -19.685452 -19.685452 -1.8616333e-07 -1.935474e-07 -4.2022293e-07 5.5280345e-08 -19.685452 0 Loop time of 13.4609 on 1 procs for 905 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 = -19.6854329482 -19.6854516886 -19.6854516886 Force two-norm initial, final = 0.0187773 2.3142e-09 Force max component initial, final = 0.0174021 1.76428e-09 Final line search alpha, max atom move = 0.5 8.82138e-10 Iterations, force evaluations = 905 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.169 | 13.169 | 13.169 | 0.0 | 97.83 Neigh | 0.01501 | 0.01501 | 0.01501 | 0.0 | 0.11 Comm | 0.072012 | 0.072012 | 0.072012 | 0.0 | 0.53 Output | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.00 Modify | 0.0010157 | 0.0010157 | 0.0010157 | 0.0 | 0.01 Other | | 0.2039 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134662 ave 134662 max 134662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134662 Ave neighs/atom = 1160.88 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 : 1867062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867062 -19.688277 -19.688277 -3.4461467 1.9872854 -2.5255037 -9.8002219 -19.688277 0 1867100 -19.688345 -19.688345 -0.043976638 1.0991582 0.37305769 -1.6041458 -19.688345 0 1867200 -19.688348 -19.688348 -0.035864881 -0.045636971 -0.024362302 -0.03759537 -19.688348 0 1867300 -19.688348 -19.688348 -0.0013132188 0.022993424 -0.0026434228 -0.024289657 -19.688348 0 1867400 -19.688348 -19.688348 0.00053594717 0.0013844384 0.00041838927 -0.00019498613 -19.688348 0 1867500 -19.688348 -19.688348 -0.0044472302 -0.0042725658 -0.0033349013 -0.0057342236 -19.688348 0 1867600 -19.688348 -19.688348 0.00048917222 8.0401254e-05 0.00015051009 0.0012366053 -19.688348 0 1867700 -19.688348 -19.688348 0.00016374777 0.0019717254 0.00093386448 -0.0024143466 -19.688348 0 1867800 -19.688348 -19.688348 -4.9228389e-05 -7.6467113e-05 -0.0002586355 0.00018741744 -19.688348 0 1867900 -19.688348 -19.688348 -0.00025382003 -0.00032977086 -0.00047242031 4.0731094e-05 -19.688348 0 1868000 -19.688348 -19.688348 -5.3298118e-06 -1.2018149e-05 -5.0377942e-06 1.0665084e-06 -19.688348 0 1868100 -19.688348 -19.688348 -1.1247906e-08 -6.4872039e-08 1.5686134e-08 1.5442188e-08 -19.688348 0 1868200 -19.688348 -19.688348 1.5832193e-07 1.6769264e-07 1.9687791e-07 1.1039523e-07 -19.688348 0 1868295 -19.688348 -19.688348 -9.3131718e-09 -5.8306084e-08 -4.5371463e-08 7.5738031e-08 -19.688348 0 Loop time of 18.2992 on 1 procs for 1233 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6882766869 -19.6883484776 -19.6883484776 Force two-norm initial, final = 0.0440487 4.54923e-10 Force max component initial, final = 0.0411453 3.17983e-10 Final line search alpha, max atom move = 1 3.17983e-10 Iterations, force evaluations = 1233 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.891 | 17.891 | 17.891 | 0.0 | 97.77 Neigh | 0.02897 | 0.02897 | 0.02897 | 0.0 | 0.16 Comm | 0.099176 | 0.099176 | 0.099176 | 0.0 | 0.54 Output | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.00 Modify | 0.0012827 | 0.0012827 | 0.0012827 | 0.0 | 0.01 Other | | 0.2782 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134672 ave 134672 max 134672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134672 Ave neighs/atom = 1160.97 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1868295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868295 -19.692691 -19.692691 -5.3041654 3.1073388 -4.0070677 -15.012767 -19.692691 0 1868300 -19.692791 -19.692791 5.6397185 12.87926 8.3749184 -4.335023 -19.692791 0 1868400 -19.692849 -19.692849 -0.0047447035 1.0994734 0.056839017 -1.1705466 -19.692849 0 1868500 -19.692852 -19.692852 -0.029141112 0.079239562 -0.13963253 -0.027030365 -19.692852 0 1868600 -19.692852 -19.692852 -0.096876106 -0.10631069 -0.24011156 0.055793927 -19.692852 0 1868700 -19.692852 -19.692852 0.017006619 -0.024085157 0.056296739 0.018808273 -19.692852 0 1868800 -19.692852 -19.692852 0.0015719586 0.0082931651 -0.0067129201 0.0031356309 -19.692852 0 1868900 -19.692852 -19.692852 0.0011426237 -0.0021573681 0.0034239039 0.0021613353 -19.692852 0 1868999 -19.692852 -19.692852 1.1849806e-05 -4.4523273e-06 2.9087779e-05 1.0913968e-05 -19.692852 0 Loop time of 10.5121 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6926914276 -19.6928524038 -19.6928524038 Force two-norm initial, final = 0.0675998 7.22243e-07 Force max component initial, final = 0.0630227 2.03152e-07 Final line search alpha, max atom move = 0.5 1.01576e-07 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.266 | 10.266 | 10.266 | 0.0 | 97.66 Neigh | 0.030103 | 0.030103 | 0.030103 | 0.0 | 0.29 Comm | 0.057036 | 0.057036 | 0.057036 | 0.0 | 0.54 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.01 Other | | 0.1581 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134726 ave 134726 max 134726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134726 Ave neighs/atom = 1161.43 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 : 1868999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868999 -19.698529 -19.698529 -6.9050394 4.2184315 -5.4427043 -19.490845 -19.698529 0 1869000 -19.698542 -19.698542 2.8458866 6.1109346 2.4460295 -0.019304432 -19.698542 0 1869100 -19.698798 -19.698798 0.31149819 0.53046214 0.2350424 0.16899005 -19.698798 0 1869200 -19.698799 -19.698799 0.12371954 0.065775011 0.21395232 0.091431302 -19.698799 0 1869300 -19.6988 -19.6988 -0.017398183 0.062997997 -0.12041783 0.0052252838 -19.6988 0 1869400 -19.6988 -19.6988 0.072823272 0.19382948 0.04572644 -0.021086106 -19.6988 0 1869500 -19.6988 -19.6988 -0.0010415718 -0.0020503056 -0.0042222859 0.0031478763 -19.6988 0 1869600 -19.6988 -19.6988 -0.0053223469 -0.0054229294 -0.0034545656 -0.0070895458 -19.6988 0 1869700 -19.6988 -19.6988 -8.6833735e-05 0.00095097651 -0.0016463913 0.00043491356 -19.6988 0 1869800 -19.6988 -19.6988 -0.00029484417 -0.00019950402 -0.00017866194 -0.00050636654 -19.6988 0 1869900 -19.6988 -19.6988 -1.0691578e-06 -8.0045039e-06 -2.8267706e-06 7.6238011e-06 -19.6988 0 1870000 -19.6988 -19.6988 2.6674616e-07 3.4107527e-07 4.1825806e-07 4.0905144e-08 -19.6988 0 1870099 -19.6988 -19.6988 1.1574646e-07 1.3687147e-07 1.1000895e-07 1.0035895e-07 -19.6988 0 Loop time of 16.4179 on 1 procs for 1100 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6985293494 -19.6988002954 -19.6988002954 Force two-norm initial, final = 0.088142 8.72069e-10 Force max component initial, final = 0.0818076 5.74314e-10 Final line search alpha, max atom move = 1 5.74314e-10 Iterations, force evaluations = 1100 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.017 | 16.017 | 16.017 | 0.0 | 97.56 Neigh | 0.061902 | 0.061902 | 0.061902 | 0.0 | 0.38 Comm | 0.09039 | 0.09039 | 0.09039 | 0.0 | 0.55 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.0011797 | 0.0011797 | 0.0011797 | 0.0 | 0.01 Other | | 0.2472 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134714 ave 134714 max 134714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134714 Ave neighs/atom = 1161.33 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 : 1870099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870099 -19.705499 -19.705499 -8.0516438 5.3987045 -6.8208834 -22.732753 -19.705499 0 1870100 -19.705516 -19.705516 3.4176921 7.363256 2.7369043 0.15291599 -19.705516 0 1870200 -19.705865 -19.705865 0.41227138 -0.037403486 1.0115169 0.26270068 -19.705865 0 1870300 -19.70587 -19.70587 0.052469952 0.020694274 0.11537375 0.02134183 -19.70587 0 1870400 -19.705871 -19.705871 0.067363634 -0.019109081 0.11292075 0.10827923 -19.705871 0 1870500 -19.705872 -19.705872 -0.074949015 -0.18987666 0.0077151597 -0.042685549 -19.705872 0 1870600 -19.705872 -19.705872 -0.049666654 0.024209904 -0.094762066 -0.0784478 -19.705872 0 1870700 -19.705872 -19.705872 -0.037973889 -0.073458487 -0.01740323 -0.023059951 -19.705872 0 1870800 -19.705872 -19.705872 -0.022245811 -0.0090691135 -0.055656223 -0.0020120973 -19.705872 0 1870900 -19.705872 -19.705872 0.0022777096 0.0032335536 0.0014076128 0.0021919624 -19.705872 0 1871000 -19.705872 -19.705872 -0.00012901075 -5.8370866e-05 -0.00045461922 0.00012595783 -19.705872 0 1871100 -19.705872 -19.705872 -1.4371235e-05 9.6844121e-05 -1.2967689e-05 -0.00012699014 -19.705872 0 1871171 -19.705872 -19.705872 9.8164369e-08 -1.4955809e-05 1.6503668e-05 -1.2533655e-06 -19.705872 0 Loop time of 16.3423 on 1 procs for 1072 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 = -19.7054986546 -19.7058722547 -19.7058722547 Force two-norm initial, final = 0.103744 1.14501e-07 Force max component initial, final = 0.0953936 6.9241e-08 Final line search alpha, max atom move = 0.5 3.46205e-08 Iterations, force evaluations = 1072 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.946 | 15.946 | 15.946 | 0.0 | 97.58 Neigh | 0.067828 | 0.067828 | 0.067828 | 0.0 | 0.42 Comm | 0.090715 | 0.090715 | 0.090715 | 0.0 | 0.56 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.0012457 | 0.0012457 | 0.0012457 | 0.0 | 0.01 Other | | 0.2359 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134769 ave 134769 max 134769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134769 Ave neighs/atom = 1161.8 Neighbor list builds = 35 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1871171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871171 -19.713056 -19.713056 -8.5930653 6.5048715 -8.0984655 -24.185602 -19.713056 0 1871200 -19.71344 -19.71344 -0.67180896 -0.80505667 -0.69129003 -0.51908018 -19.71344 0 1871300 -19.713482 -19.713482 0.029988644 0.0095437206 0.001605785 0.078816426 -19.713482 0 1871400 -19.713483 -19.713483 0.14526104 0.14488284 0.13906657 0.15183371 -19.713483 0 1871500 -19.713483 -19.713483 0.054822443 0.057863966 0.049996149 0.056607215 -19.713483 0 1871600 -19.713483 -19.713483 -0.013926249 0.0076582785 -0.016160857 -0.033276168 -19.713483 0 1871700 -19.713483 -19.713483 -0.0054645176 -0.001337646 -0.011356894 -0.0036990132 -19.713483 0 1871800 -19.713483 -19.713483 -0.0020739924 -0.0069336087 0.0054614534 -0.0047498219 -19.713483 0 1871900 -19.713483 -19.713483 1.3546783e-05 0.00022543096 -6.0401655e-05 -0.00012438896 -19.713483 0 1872000 -19.713483 -19.713483 -3.4180658e-05 -2.0719386e-05 -6.4272619e-05 -1.7549969e-05 -19.713483 0 1872100 -19.713483 -19.713483 -2.3374193e-05 -2.5399223e-05 -2.058327e-05 -2.4140085e-05 -19.713483 0 1872200 -19.713483 -19.713483 -4.2322419e-06 -6.3271319e-06 -3.2449812e-06 -3.1246127e-06 -19.713483 0 1872228 -19.713483 -19.713483 8.1951098e-09 9.1712055e-09 1.3220168e-08 2.1939564e-09 -19.713483 0 Loop time of 16.1067 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7130555365 -19.7134832164 -19.7134832164 Force two-norm initial, final = 0.112117 2.44889e-09 Force max component initial, final = 0.101464 5.71189e-10 Final line search alpha, max atom move = 0.5 2.85594e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.718 | 15.718 | 15.718 | 0.0 | 97.58 Neigh | 0.065639 | 0.065639 | 0.065639 | 0.0 | 0.41 Comm | 0.089401 | 0.089401 | 0.089401 | 0.0 | 0.56 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.01 Other | | 0.2325 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134913 ave 134913 max 134913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134913 Ave neighs/atom = 1163.04 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 : 1872228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872228 -19.720278 -19.720278 -7.9958412 7.7469792 -9.1061575 -22.628345 -19.720278 0 1872300 -19.720653 -19.720653 0.62407965 0.3910299 -0.39860296 1.879812 -19.720653 0 1872400 -19.720663 -19.720663 -0.0063104093 -0.10486515 0.1451102 -0.059176282 -19.720663 0 1872500 -19.720663 -19.720663 -0.068485838 -0.1478577 -0.077470945 0.019871133 -19.720663 0 1872600 -19.720663 -19.720663 -0.11489427 -0.088961481 -0.0046796759 -0.25104166 -19.720663 0 1872700 -19.720663 -19.720663 -0.00042252973 0.0017637507 -0.001499488 -0.0015318519 -19.720663 0 1872800 -19.720663 -19.720663 5.4507516e-05 -0.00045489097 0.00024563619 0.00037277733 -19.720663 0 1872892 -19.720663 -19.720663 -0.00017023969 -0.00035878422 -0.00020271171 5.0776861e-05 -19.720663 0 Loop time of 10.1994 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7202784166 -19.7206631469 -19.7206631469 Force two-norm initial, final = 0.108901 1.74574e-06 Force max component initial, final = 0.094906 1.50413e-06 Final line search alpha, max atom move = 1 1.50413e-06 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9357 | 9.9357 | 9.9357 | 0.0 | 97.41 Neigh | 0.058194 | 0.058194 | 0.058194 | 0.0 | 0.57 Comm | 0.057453 | 0.057453 | 0.057453 | 0.0 | 0.56 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.01 Other | | 0.1471 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134946 ave 134946 max 134946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134946 Ave neighs/atom = 1163.33 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 : 1872892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872892 -19.72578 -19.72578 -5.9590908 8.7895736 -9.6629772 -17.003869 -19.72578 0 1872900 -19.72594 -19.72594 -0.05078441 -1.0119352 2.642008 -1.7824261 -19.72594 0 1873000 -19.726009 -19.726009 0.28587563 0.27620556 0.34353549 0.23788583 -19.726009 0 1873100 -19.726016 -19.726016 0.010718661 -0.005936247 0.020608289 0.017483942 -19.726016 0 1873200 -19.726016 -19.726016 0.003327025 0.0026019133 0.0029581456 0.0044210161 -19.726016 0 1873300 -19.726016 -19.726016 0.014676797 0.013876719 0.015633433 0.014520239 -19.726016 0 1873400 -19.726016 -19.726016 -0.00041739008 0.0011970623 -0.0036396749 0.0011904423 -19.726016 0 1873500 -19.726016 -19.726016 -0.0017332219 0.0028348225 -1.2748679e-05 -0.0080217394 -19.726016 0 1873600 -19.726016 -19.726016 2.6411845e-07 1.8797506e-05 -1.3780502e-05 -4.2246488e-06 -19.726016 0 1873601 -19.726016 -19.726016 2.6411845e-07 1.8797506e-05 -1.3780502e-05 -4.2246488e-06 -19.726016 0 Loop time of 10.9014 on 1 procs for 709 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 = -19.7257804867 -19.7260161175 -19.7260161175 Force two-norm initial, final = 0.091043 3.90788e-07 Force max component initial, final = 0.0712989 7.87886e-08 Final line search alpha, max atom move = 0.5 3.93943e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.563 | 10.563 | 10.563 | 0.0 | 96.89 Neigh | 0.11746 | 0.11746 | 0.11746 | 0.0 | 1.08 Comm | 0.064004 | 0.064004 | 0.064004 | 0.0 | 0.59 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.01 Other | | 0.1563 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134918 ave 134918 max 134918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134918 Ave neighs/atom = 1163.09 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 : 1873601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873601 -19.727841 -19.727841 -2.0687816 9.6025246 -9.5072573 -6.3016121 -19.727841 0 1873700 -19.727919 -19.727919 -0.095305571 -0.10623011 -0.092065762 -0.087620842 -19.727919 0 1873800 -19.727921 -19.727921 0.033586819 0.083257319 0.10114948 -0.083646339 -19.727921 0 1873900 -19.727921 -19.727921 -0.027604159 -0.026450693 -0.023053585 -0.033308199 -19.727921 0 1874000 -19.727921 -19.727921 -0.047393856 -0.044995999 -0.036539969 -0.060645601 -19.727921 0 1874100 -19.727921 -19.727921 0.019446636 0.043043216 0.032012738 -0.016716045 -19.727921 0 1874200 -19.727921 -19.727921 0.0068136327 -0.0040393825 -0.0046943702 0.029174651 -19.727921 0 1874300 -19.727921 -19.727921 -0.019167826 -0.018671802 -0.016804863 -0.022026813 -19.727921 0 1874400 -19.727921 -19.727921 0.049444058 0.059732952 0.060942421 0.027656801 -19.727921 0 1874500 -19.727921 -19.727921 0.00037258005 0.00023843258 -0.0010647151 0.0019440227 -19.727921 0 1874600 -19.727921 -19.727921 -0.0014609975 -0.0020579902 0.0003172158 -0.0026422182 -19.727921 0 1874622 -19.727921 -19.727921 0.00073040003 -0.0010906178 0.0020228486 0.0012589693 -19.727921 0 Loop time of 15.5409 on 1 procs for 1021 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7278411745 -19.7279209452 -19.7279209452 Force two-norm initial, final = 0.0630284 1.12084e-05 Force max component initial, final = 0.0402572 8.4816e-06 Final line search alpha, max atom move = 1 8.4816e-06 Iterations, force evaluations = 1021 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.207 | 15.207 | 15.207 | 0.0 | 97.85 Neigh | 0.023445 | 0.023445 | 0.023445 | 0.0 | 0.15 Comm | 0.084145 | 0.084145 | 0.084145 | 0.0 | 0.54 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 0.01 Other | | 0.2249 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134880 ave 134880 max 134880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134880 Ave neighs/atom = 1162.76 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 : 1874622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874622 -19.724969 -19.724969 3.5483907 9.8059588 -8.4908362 9.3300496 -19.724969 0 1874700 -19.725096 -19.725096 -0.018452625 0.10281089 -0.30716512 0.14899635 -19.725096 0 1874800 -19.7251 -19.7251 0.068386678 0.11753105 0.23544199 -0.14781301 -19.7251 0 1874900 -19.725101 -19.725101 -0.0080218556 -0.0067299875 -0.014137102 -0.0031984775 -19.725101 0 1875000 -19.725101 -19.725101 0.0022430796 0.0070043201 0.0044911104 -0.0047661916 -19.725101 0 1875100 -19.725101 -19.725101 -0.0027449049 -0.0044109623 -0.0054297179 0.0016059655 -19.725101 0 1875200 -19.725101 -19.725101 8.0256974e-05 6.002962e-05 0.00017793689 2.8044114e-06 -19.725101 0 1875300 -19.725101 -19.725101 -0.00019289254 -0.00042687197 -0.00047427325 0.0003224676 -19.725101 0 1875328 -19.725101 -19.725101 -7.2075523e-07 -3.7288116e-07 -7.5660702e-07 -1.0327775e-06 -19.725101 0 Loop time of 10.7558 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7249690632 -19.7251010752 -19.7251010752 Force two-norm initial, final = 0.0679214 1.33359e-07 Force max component initial, final = 0.0411076 3.01687e-08 Final line search alpha, max atom move = 0.5 1.50843e-08 Iterations, force evaluations = 706 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.51 | 10.51 | 10.51 | 0.0 | 97.72 Neigh | 0.031021 | 0.031021 | 0.031021 | 0.0 | 0.29 Comm | 0.058732 | 0.058732 | 0.058732 | 0.0 | 0.55 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.01 Other | | 0.1551 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134890 ave 134890 max 134890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134890 Ave neighs/atom = 1162.84 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 : 1875328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875328 -19.71676 -19.71676 9.828115 9.0799168 -6.763668 27.168096 -19.71676 0 1875400 -19.717282 -19.717282 -2.6723038 -2.3703311 -2.6808906 -2.9656898 -19.717282 0 1875500 -19.717298 -19.717298 0.20815405 0.1488559 0.1611979 0.31440836 -19.717298 0 1875600 -19.717298 -19.717298 -0.0092437919 -0.11760977 0.055595894 0.034282503 -19.717298 0 1875700 -19.7173 -19.7173 0.069571229 0.10803979 0.11130364 -0.010629742 -19.7173 0 1875800 -19.7173 -19.7173 0.0089291465 0.013869845 0.008213078 0.0047045167 -19.7173 0 1875900 -19.7173 -19.7173 -0.0011107198 -0.0014861648 -0.0014102244 -0.00043577012 -19.7173 0 1876000 -19.7173 -19.7173 0.0012209943 0.0017005878 0.002610099 -0.00064770379 -19.7173 0 1876100 -19.7173 -19.7173 -9.4493089e-07 -1.7089791e-06 -1.9166873e-06 7.9087371e-07 -19.7173 0 1876200 -19.7173 -19.7173 1.9497948e-06 1.8268182e-06 2.0009004e-06 2.0216656e-06 -19.7173 0 1876300 -19.7173 -19.7173 -5.0206292e-08 -3.9337565e-08 -3.4540009e-08 -7.6741303e-08 -19.7173 0 1876396 -19.7173 -19.7173 1.3622559e-09 1.5620413e-09 3.9759295e-10 2.1271334e-09 -19.7173 0 Loop time of 16.2922 on 1 procs for 1068 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7167598287 -19.7173002713 -19.7173002713 Force two-norm initial, final = 0.12566 1.1312e-11 Force max component initial, final = 0.113902 8.91741e-12 Final line search alpha, max atom move = 1 8.91741e-12 Iterations, force evaluations = 1068 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.875 | 15.875 | 15.875 | 0.0 | 97.44 Neigh | 0.090133 | 0.090133 | 0.090133 | 0.0 | 0.55 Comm | 0.091218 | 0.091218 | 0.091218 | 0.0 | 0.56 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.0011883 | 0.0011883 | 0.0011883 | 0.0 | 0.01 Other | | 0.2348 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134897 ave 134897 max 134897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134897 Ave neighs/atom = 1162.91 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876396 -19.704294 -19.704294 15.283926 7.3052673 -4.7056181 43.252128 -19.704294 0 1876400 -19.704426 -19.704426 -17.974184 -32.215663 -31.45028 9.7433902 -19.704426 0 1876500 -19.705462 -19.705462 0.15821444 -0.053633609 0.44778479 0.080492146 -19.705462 0 1876600 -19.705469 -19.705469 0.026561734 -0.3120154 0.14242474 0.24927586 -19.705469 0 1876700 -19.70547 -19.70547 0.066435792 0.12861512 -0.02238042 0.093072676 -19.70547 0 1876800 -19.705472 -19.705472 -0.008285086 -0.016718334 0.013366509 -0.021503433 -19.705472 0 1876900 -19.705472 -19.705472 -0.018182247 0.029608711 -0.059060592 -0.025094859 -19.705472 0 1877000 -19.705472 -19.705472 -0.019369345 -0.06214324 0.00064418952 0.0033910142 -19.705472 0 1877100 -19.705472 -19.705472 -0.00080469451 -0.021518477 0.027500851 -0.0083964575 -19.705472 0 1877200 -19.705472 -19.705472 0.00088161957 0.00039913975 0.00079704315 0.0014486758 -19.705472 0 1877300 -19.705472 -19.705472 0.00079574938 0.00063224771 0.0017678356 -1.2835115e-05 -19.705472 0 1877400 -19.705472 -19.705472 0.001908502 0.0033042796 0.0040298707 -0.0016086445 -19.705472 0 1877453 -19.705472 -19.705472 -7.7042157e-07 -1.4924393e-06 1.077534e-06 -1.8963594e-06 -19.705472 0 Loop time of 16.1382 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.704293758 -19.7054719889 -19.7054719889 Force two-norm initial, final = 0.188416 5.4972e-07 Force max component initial, final = 0.181382 1.2444e-07 Final line search alpha, max atom move = 0.5 6.22199e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.704 | 15.704 | 15.704 | 0.0 | 97.31 Neigh | 0.10874 | 0.10874 | 0.10874 | 0.0 | 0.67 Comm | 0.091602 | 0.091602 | 0.091602 | 0.0 | 0.57 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.01 Other | | 0.2326 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134825 ave 134825 max 134825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134825 Ave neighs/atom = 1162.28 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 : 1877453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877453 -19.68954 -19.68954 18.820042 4.953969 -2.8181499 54.324306 -19.68954 0 1877500 -19.691198 -19.691198 -2.0598986 0.91095933 -4.062337 -3.028318 -19.691198 0 1877600 -19.691267 -19.691267 0.072217403 0.086154169 0.0097326146 0.12076542 -19.691267 0 1877700 -19.69127 -19.69127 -0.069258161 -0.016884764 -0.11287481 -0.07801491 -19.69127 0 1877800 -19.69127 -19.69127 0.0092977047 0.0049187825 0.017419253 0.0055550785 -19.69127 0 1877900 -19.69127 -19.69127 -0.00040236562 -0.00029411343 0.0002600869 -0.0011730703 -19.69127 0 1877938 -19.69127 -19.69127 0.00083151319 0.00027335868 0.0016392241 0.0005819568 -19.69127 0 Loop time of 7.45067 on 1 procs for 485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6895397578 -19.6912704898 -19.6912704898 Force two-norm initial, final = 0.233289 7.64873e-06 Force max component initial, final = 0.227909 6.88068e-06 Final line search alpha, max atom move = 1 6.88068e-06 Iterations, force evaluations = 485 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1928 | 7.1928 | 7.1928 | 0.0 | 96.54 Neigh | 0.10564 | 0.10564 | 0.10564 | 0.0 | 1.42 Comm | 0.044921 | 0.044921 | 0.044921 | 0.0 | 0.60 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.01 Other | | 0.1066 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134731 ave 134731 max 134731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134731 Ave neighs/atom = 1161.47 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 : 1877938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877938 -19.674344 -19.674344 20.149584 2.4848691 -1.3954719 59.359353 -19.674344 0 1878000 -19.676273 -19.676273 -0.15842751 -0.21100812 0.16987035 -0.43414477 -19.676273 0 1878100 -19.676326 -19.676326 -0.1419657 -0.045961525 -0.1934783 -0.18645726 -19.676326 0 1878200 -19.676327 -19.676327 -0.053812309 -0.16712594 0.070608214 -0.064919204 -19.676327 0 1878300 -19.676328 -19.676328 -0.0012342278 0.10375791 -0.10089758 -0.0065630139 -19.676328 0 1878400 -19.676329 -19.676329 0.0029628544 -0.00471999 0.0015121888 0.012096364 -19.676329 0 1878500 -19.676329 -19.676329 -0.0033103894 -0.0055615171 -0.00033491315 -0.0040347379 -19.676329 0 1878600 -19.676329 -19.676329 0.0032995957 0.0026223485 0.0044760145 0.002800424 -19.676329 0 1878700 -19.676329 -19.676329 -0.00061731939 -0.0022286955 -0.00087848818 0.0012552256 -19.676329 0 1878800 -19.676329 -19.676329 -7.8607139e-05 -9.4840675e-05 -0.0002264449 8.5464157e-05 -19.676329 0 1878900 -19.676329 -19.676329 -6.8608144e-05 -0.00011008172 -6.4876742e-05 -3.0865972e-05 -19.676329 0 1878947 -19.676329 -19.676329 7.7444182e-06 5.5709354e-06 -6.1420187e-06 2.3804338e-05 -19.676329 0 Loop time of 15.3891 on 1 procs for 1009 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6743444603 -19.6763288863 -19.6763288863 Force two-norm initial, final = 0.253825 1.0602e-07 Force max component initial, final = 0.249161 9.99108e-08 Final line search alpha, max atom move = 1 9.99108e-08 Iterations, force evaluations = 1009 2015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.974 | 14.974 | 14.974 | 0.0 | 97.30 Neigh | 0.10433 | 0.10433 | 0.10433 | 0.0 | 0.68 Comm | 0.08709 | 0.08709 | 0.08709 | 0.0 | 0.57 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.01 Other | | 0.2221 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134659 ave 134659 max 134659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134659 Ave neighs/atom = 1160.85 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 : 1878947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878947 -19.659909 -19.659909 19.787825 0.49616203 -0.46529081 59.332603 -19.659909 0 1879000 -19.661768 -19.661768 -0.2225017 -0.2044364 -0.22411249 -0.2389562 -19.661768 0 1879100 -19.661844 -19.661844 -0.38949876 -1.1362159 0.36994675 -0.40222711 -19.661844 0 1879200 -19.661847 -19.661847 0.029478004 0.0078539472 0.050052448 0.030527618 -19.661847 0 1879300 -19.661847 -19.661847 0.0072776589 -0.011149792 0.062745265 -0.029762496 -19.661847 0 1879400 -19.661847 -19.661847 0.0039199024 -0.013339126 0.022545886 0.0025529471 -19.661847 0 1879500 -19.661847 -19.661847 0.0010510329 -0.00072358203 0.0029814329 0.00089524781 -19.661847 0 1879600 -19.661847 -19.661847 0.00047326332 -0.00057381257 0.0012272877 0.00076631481 -19.661847 0 1879700 -19.661847 -19.661847 -0.00045545237 -0.00011981274 0.00013419222 -0.0013807366 -19.661847 0 1879800 -19.661847 -19.661847 -0.0003772741 -4.8014349e-06 -0.00032092933 -0.00080609155 -19.661847 0 1879900 -19.661847 -19.661847 -0.00013146916 -0.00014265902 -3.2738527e-05 -0.00021900992 -19.661847 0 1880000 -19.661847 -19.661847 -1.0119357e-05 -1.3208815e-06 -1.2575614e-05 -1.6461574e-05 -19.661847 0 1880004 -19.661847 -19.661847 -3.9706664e-08 4.5034715e-09 -1.2348641e-07 -1.3704957e-10 -19.661847 0 Loop time of 16.1778 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6599086887 -19.6618474205 -19.6618474205 Force two-norm initial, final = 0.253454 4.51891e-08 Force max component initial, final = 0.249191 1.10073e-08 Final line search alpha, max atom move = 0.5 5.50366e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.694 | 15.694 | 15.694 | 0.0 | 97.01 Neigh | 0.15501 | 0.15501 | 0.15501 | 0.0 | 0.96 Comm | 0.094274 | 0.094274 | 0.094274 | 0.0 | 0.58 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.01 Other | | 0.2331 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134524 ave 134524 max 134524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134524 Ave neighs/atom = 1159.69 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 : 1880004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880004 -19.646839 -19.646839 18.305838 -0.99333071 0.07176972 55.839075 -19.646839 0 1880100 -19.64853 -19.64853 0.55565638 0.66755369 0.34248484 0.65693061 -19.64853 0 1880200 -19.64854 -19.64854 -0.0070012033 -0.070498238 -0.031393725 0.080888354 -19.64854 0 1880300 -19.64854 -19.64854 -0.0081636536 -0.10900322 0.076911301 0.0076009572 -19.64854 0 1880400 -19.648541 -19.648541 -0.05805784 -0.050725058 -0.00098039794 -0.12246807 -19.648541 0 1880500 -19.648541 -19.648541 0.00075188277 0.021661682 -0.018020842 -0.0013851917 -19.648541 0 1880600 -19.648541 -19.648541 0.0022275493 0.00088067836 0.0033047545 0.0024972151 -19.648541 0 1880700 -19.648541 -19.648541 -2.965537e-05 0.0010256449 -0.00061737415 -0.00049723689 -19.648541 0 1880800 -19.648541 -19.648541 -3.7713249e-05 -4.1712315e-05 -4.2469329e-05 -2.8958102e-05 -19.648541 0 1880900 -19.648541 -19.648541 3.9568131e-06 6.6646547e-07 1.5214905e-06 9.6824834e-06 -19.648541 0 1881000 -19.648541 -19.648541 -4.8401866e-08 9.0304076e-08 1.0628601e-07 -3.4179568e-07 -19.648541 0 1881100 -19.648541 -19.648541 -3.1956867e-08 -5.478428e-08 -2.8154395e-08 -1.2931927e-08 -19.648541 0 1881200 -19.648541 -19.648541 1.1275517e-08 1.2160832e-08 7.3676923e-09 1.4298028e-08 -19.648541 0 1881221 -19.648541 -19.648541 -4.7225124e-10 -1.5097553e-10 -3.0890262e-10 -9.5687555e-10 -19.648541 0 Loop time of 18.5418 on 1 procs for 1217 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 = -19.6468392632 -19.6485407017 -19.6485407017 Force two-norm initial, final = 0.238577 5.47501e-12 Force max component initial, final = 0.234655 4.02099e-12 Final line search alpha, max atom move = 0.5 2.01049e-12 Iterations, force evaluations = 1217 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.047 | 18.047 | 18.047 | 0.0 | 97.33 Neigh | 0.12013 | 0.12013 | 0.12013 | 0.0 | 0.65 Comm | 0.10518 | 0.10518 | 0.10518 | 0.0 | 0.57 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.001312 | 0.001312 | 0.001312 | 0.0 | 0.01 Other | | 0.268 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134433 ave 134433 max 134433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134433 Ave neighs/atom = 1158.91 Neighbor list builds = 62 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881221 -19.635378 -19.635378 16.26098 -1.9019999 0.34307449 50.341864 -19.635378 0 1881300 -19.636744 -19.636744 0.059799369 -0.048452543 0.14101456 0.086836089 -19.636744 0 1881400 -19.63676 -19.63676 0.0072484058 0.013033463 0.027498404 -0.01878665 -19.63676 0 1881500 -19.636761 -19.636761 0.0067058956 -0.026527587 0.0098578209 0.036787453 -19.636761 0 1881600 -19.636761 -19.636761 -0.004671364 -0.00360786 -0.0046722645 -0.0057339674 -19.636761 0 1881700 -19.636761 -19.636761 0.00083454367 0.0063978682 0.0048616377 -0.0087558749 -19.636761 0 1881800 -19.636761 -19.636761 0.011294482 0.011800276 0.0099115114 0.012171659 -19.636761 0 1881900 -19.636761 -19.636761 5.1478204e-05 -0.0017573268 -0.0025628046 0.0044745661 -19.636761 0 1882000 -19.636761 -19.636761 0.00036714819 -0.0010996454 0.0013443022 0.00085678767 -19.636761 0 1882100 -19.636761 -19.636761 2.8396547e-05 1.6936561e-05 4.1032636e-05 2.7220445e-05 -19.636761 0 1882200 -19.636761 -19.636761 8.7904523e-06 -1.1450563e-06 1.1690936e-05 1.5825478e-05 -19.636761 0 1882285 -19.636761 -19.636761 -9.1350548e-07 -9.3583174e-07 -9.0842261e-07 -8.9626209e-07 -19.636761 0 Loop time of 16.1859 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6353776293 -19.6367606468 -19.6367606468 Force two-norm initial, final = 0.215241 1.31664e-08 Force max component initial, final = 0.211673 3.93727e-09 Final line search alpha, max atom move = 0.5 1.96863e-09 Iterations, force evaluations = 1064 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.758 | 15.758 | 15.758 | 0.0 | 97.36 Neigh | 0.1007 | 0.1007 | 0.1007 | 0.0 | 0.62 Comm | 0.091718 | 0.091718 | 0.091718 | 0.0 | 0.57 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0011973 | 0.0011973 | 0.0011973 | 0.0 | 0.01 Other | | 0.2341 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134350 ave 134350 max 134350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134350 Ave neighs/atom = 1158.19 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 : 1882285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882285 -19.625577 -19.625577 13.985162 -2.3617329 0.43003989 43.887179 -19.625577 0 1882300 -19.626434 -19.626434 -2.714457 -10.881665 6.4703473 -3.7320538 -19.626434 0 1882400 -19.626629 -19.626629 -0.14947619 -0.11247385 -0.19076919 -0.14518553 -19.626629 0 1882500 -19.626634 -19.626634 -0.071920178 -0.082024556 -0.093642195 -0.040093783 -19.626634 0 1882600 -19.626634 -19.626634 -0.0044868509 -0.0050406126 -0.0096908032 0.001270863 -19.626634 0 1882700 -19.626634 -19.626634 0.014615033 0.017792848 0.0077713102 0.018280941 -19.626634 0 1882800 -19.626634 -19.626634 -0.0037006842 -0.0035001404 -0.0029634304 -0.0046384819 -19.626634 0 1882900 -19.626634 -19.626634 0.0027384263 0.0017137716 0.0039167163 0.0025847911 -19.626634 0 1882991 -19.626634 -19.626634 -1.4620184e-07 -3.7924217e-07 7.6921488e-07 -8.2857823e-07 -19.626634 0 Loop time of 10.7592 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6255774747 -19.6266343702 -19.6266343702 Force two-norm initial, final = 0.187809 3.73342e-07 Force max component initial, final = 0.184629 8.64356e-08 Final line search alpha, max atom move = 0.5 4.32178e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.464 | 10.464 | 10.464 | 0.0 | 97.26 Neigh | 0.077159 | 0.077159 | 0.077159 | 0.0 | 0.72 Comm | 0.061264 | 0.061264 | 0.061264 | 0.0 | 0.57 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.01 Other | | 0.1558 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134334 ave 134334 max 134334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134334 Ave neighs/atom = 1158.05 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1882991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882991 -19.617404 -19.617404 11.673133 -2.4591733 0.43256848 37.046003 -19.617404 0 1883000 -19.617928 -19.617928 1.0539518 2.5579841 2.8890158 -2.2851444 -19.617928 0 1883100 -19.618162 -19.618162 0.083189485 0.05079907 0.11893742 0.079831965 -19.618162 0 1883200 -19.618166 -19.618166 0.01667791 0.037720221 0.0028342969 0.0094792136 -19.618166 0 1883300 -19.618166 -19.618166 -0.021092229 0.0061156583 -0.017406975 -0.051985369 -19.618166 0 1883400 -19.618166 -19.618166 -0.009808932 -0.0063035659 0.026472947 -0.049596177 -19.618166 0 1883500 -19.618166 -19.618166 0.005150037 0.012204066 -0.019790254 0.023036299 -19.618166 0 1883600 -19.618166 -19.618166 -0.0094419957 0.0059610223 -0.017300765 -0.016986244 -19.618166 0 1883700 -19.618166 -19.618166 9.5432609e-05 4.6400492e-05 0.00041104495 -0.00017114762 -19.618166 0 1883800 -19.618166 -19.618166 -0.0053836021 -0.006588722 -0.0080791808 -0.0014829035 -19.618166 0 1883900 -19.618166 -19.618166 -0.0010438843 -0.00071039253 -0.00094325141 -0.0014780089 -19.618166 0 1883986 -19.618166 -19.618166 -7.7491163e-07 8.4176289e-06 -8.4810555e-06 -2.2613082e-06 -19.618166 0 Loop time of 15.1313 on 1 procs for 995 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6174044872 -19.6181661684 -19.6181661684 Force two-norm initial, final = 0.15868 5.97694e-08 Force max component initial, final = 0.155922 3.57084e-08 Final line search alpha, max atom move = 1 3.57084e-08 Iterations, force evaluations = 995 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.749 | 14.749 | 14.749 | 0.0 | 97.47 Neigh | 0.077267 | 0.077267 | 0.077267 | 0.0 | 0.51 Comm | 0.084743 | 0.084743 | 0.084743 | 0.0 | 0.56 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.01 Other | | 0.2193 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134290 ave 134290 max 134290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134290 Ave neighs/atom = 1157.67 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1883986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883986 -19.610791 -19.610791 9.4391321 -2.2911384 0.41224487 30.19629 -19.610791 0 1884000 -19.611201 -19.611201 1.8219763 1.4217942 1.8412688 2.2028659 -19.611201 0 1884100 -19.611299 -19.611299 -0.18159227 -0.27060228 -0.16551193 -0.10866259 -19.611299 0 1884200 -19.611305 -19.611305 0.0036152404 0.0038551495 -0.016358266 0.023348838 -19.611305 0 1884300 -19.611305 -19.611305 -0.039629925 -0.071519892 -0.04848107 0.0011111865 -19.611305 0 1884400 -19.611305 -19.611305 0.0017506669 0.0028698799 0.0015088148 0.0008733061 -19.611305 0 1884500 -19.611305 -19.611305 0.0033612619 0.0038906092 0.0047271368 0.0014660396 -19.611305 0 1884600 -19.611305 -19.611305 0.00041514074 0.00052768546 0.00044620998 0.00027152678 -19.611305 0 1884700 -19.611305 -19.611305 -3.264551e-05 -4.73046e-05 -4.428085e-05 -6.3510788e-06 -19.611305 0 1884702 -19.611305 -19.611305 5.6004578e-06 1.024467e-05 1.1784337e-05 -5.227634e-06 -19.611305 0 Loop time of 10.8905 on 1 procs for 716 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 = -19.6107913771 -19.6113052116 -19.6113052116 Force two-norm initial, final = 0.12945 1.48657e-07 Force max component initial, final = 0.127143 4.96335e-08 Final line search alpha, max atom move = 0.5 2.48168e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.609 | 10.609 | 10.609 | 0.0 | 97.41 Neigh | 0.061916 | 0.061916 | 0.061916 | 0.0 | 0.57 Comm | 0.061377 | 0.061377 | 0.061377 | 0.0 | 0.56 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.01 Other | | 0.1574 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134262 ave 134262 max 134262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134262 Ave neighs/atom = 1157.43 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 : 1884702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884702 -19.605666 -19.605666 7.2936817 -1.9322467 0.30574777 23.507544 -19.605666 0 1884800 -19.605981 -19.605981 -0.036969784 -0.1045822 -0.11676958 0.11044243 -19.605981 0 1884900 -19.605983 -19.605983 0.019313196 -0.126295 0.030943752 0.15329083 -19.605983 0 1885000 -19.605983 -19.605983 -0.026278324 0.25679366 -0.24212911 -0.093499519 -19.605983 0 1885100 -19.605984 -19.605984 -0.017525374 -0.026418023 -0.0074606996 -0.018697398 -19.605984 0 1885200 -19.605984 -19.605984 -0.00073357849 -0.0003743396 -0.0015431623 -0.00028323359 -19.605984 0 1885300 -19.605984 -19.605984 -7.1969776e-05 -0.00010842206 -2.0260169e-05 -8.7227099e-05 -19.605984 0 1885400 -19.605984 -19.605984 -7.3243195e-06 5.0834409e-06 -1.6802329e-05 -1.025407e-05 -19.605984 0 1885431 -19.605984 -19.605984 1.2740802e-08 4.0361087e-07 -1.1122135e-06 7.4682507e-07 -19.605984 0 Loop time of 11.0819 on 1 procs for 729 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 = -19.6056662739 -19.605983811 -19.605983811 Force two-norm initial, final = 0.100843 2.91452e-08 Force max component initial, final = 0.0990131 7.86977e-09 Final line search alpha, max atom move = 0.5 3.93489e-09 Iterations, force evaluations = 729 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.808 | 10.808 | 10.808 | 0.0 | 97.52 Neigh | 0.051192 | 0.051192 | 0.051192 | 0.0 | 0.46 Comm | 0.061978 | 0.061978 | 0.061978 | 0.0 | 0.56 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.01 Other | | 0.1602 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134321 ave 134321 max 134321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134321 Ave neighs/atom = 1157.94 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 : 1885431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885431 -19.601963 -19.601963 5.2413752 -1.4919657 0.23526393 16.980827 -19.601963 0 1885500 -19.602125 -19.602125 0.30585692 0.34040833 0.34268105 0.23448137 -19.602125 0 1885600 -19.602134 -19.602134 0.098189528 0.019539052 0.11843646 0.15659307 -19.602134 0 1885700 -19.602134 -19.602134 -0.0099026794 -0.0045763815 0.10211004 -0.1272417 -19.602134 0 1885800 -19.602134 -19.602134 0.041864026 0.047987649 0.05167369 0.02593074 -19.602134 0 1885900 -19.602134 -19.602134 0.0043829065 -0.00012179241 0.0035525831 0.0097179288 -19.602134 0 1886000 -19.602134 -19.602134 0.0014602389 -2.9865236e-05 -0.0015609948 0.0059715768 -19.602134 0 1886100 -19.602134 -19.602134 -0.0024004638 -0.0054123715 -0.0044646577 0.0026756377 -19.602134 0 1886200 -19.602134 -19.602134 0.00029461877 0.00044439665 0.0006876204 -0.00024816072 -19.602134 0 1886300 -19.602134 -19.602134 -0.00078462767 -0.0022350056 -0.0012575841 0.0011387067 -19.602134 0 1886400 -19.602134 -19.602134 9.6029089e-05 0.00016849029 0.0002503233 -0.00013072632 -19.602134 0 1886488 -19.602134 -19.602134 -3.0386905e-06 1.6707382e-06 -5.0769637e-06 -5.7098462e-06 -19.602134 0 Loop time of 16.0371 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6019629293 -19.6021342734 -19.6021342734 Force two-norm initial, final = 0.0729061 7.07631e-07 Force max component initial, final = 0.0715418 1.51196e-07 Final line search alpha, max atom move = 0.5 7.55979e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.685 | 15.685 | 15.685 | 0.0 | 97.80 Neigh | 0.030803 | 0.030803 | 0.030803 | 0.0 | 0.19 Comm | 0.087406 | 0.087406 | 0.087406 | 0.0 | 0.55 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.01 Other | | 0.2326 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134290 ave 134290 max 134290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134290 Ave neighs/atom = 1157.67 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 : 1886488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886488 -19.599628 -19.599628 3.28674 -0.94860851 0.13755596 10.671272 -19.599628 0 1886500 -19.599685 -19.599685 -0.17965447 0.052180178 -0.18622582 -0.40491775 -19.599685 0 1886600 -19.5997 -19.5997 0.23387059 0.11228516 0.18906597 0.40026064 -19.5997 0 1886700 -19.5997 -19.5997 0.15058742 0.12433051 0.098780255 0.22865149 -19.5997 0 1886800 -19.5997 -19.5997 0.069368635 0.059734483 0.059229917 0.089141505 -19.5997 0 1886900 -19.5997 -19.5997 -0.002071223 -0.10263726 -0.00010706616 0.096530658 -19.5997 0 1887000 -19.5997 -19.5997 1.5862394e-05 0.00034111687 -3.0344741e-05 -0.00026318494 -19.5997 0 1887100 -19.5997 -19.5997 0.00046503882 0.00039827372 1.0715426e-05 0.0009861273 -19.5997 0 1887128 -19.5997 -19.5997 0.00072743182 0.00055259258 0.00060627542 0.0010234274 -19.5997 0 Loop time of 9.68391 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5996276275 -19.5997004258 -19.5997004258 Force two-norm initial, final = 0.045864 5.53215e-06 Force max component initial, final = 0.0449679 4.31266e-06 Final line search alpha, max atom move = 1 4.31266e-06 Iterations, force evaluations = 640 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4699 | 9.4699 | 9.4699 | 0.0 | 97.79 Neigh | 0.019283 | 0.019283 | 0.019283 | 0.0 | 0.20 Comm | 0.052996 | 0.052996 | 0.052996 | 0.0 | 0.55 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.01 Other | | 0.1407 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134249 ave 134249 max 134249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134249 Ave neighs/atom = 1157.32 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 : 1887128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887128 -19.598627 -19.598627 1.3977414 -0.45518636 0.046180937 4.6022297 -19.598627 0 1887200 -19.598644 -19.598644 -0.078881613 -0.098593349 0.0011152991 -0.13916679 -19.598644 0 1887300 -19.598645 -19.598645 0.19726973 0.32865543 -0.064859644 0.32801339 -19.598645 0 1887400 -19.598645 -19.598645 0.044675938 -0.010688524 0.16290395 -0.018187611 -19.598645 0 1887500 -19.598646 -19.598646 -0.0070170039 -0.0037125923 -0.0073264132 -0.010012006 -19.598646 0 1887600 -19.598646 -19.598646 -0.00068585529 -0.001348798 -0.0042176343 0.0035088664 -19.598646 0 1887700 -19.598646 -19.598646 0.0002417954 7.5741854e-05 0.00032271396 0.00032693038 -19.598646 0 1887800 -19.598646 -19.598646 0.00017804661 0.00031694448 0.00022195766 -4.7623318e-06 -19.598646 0 1887900 -19.598646 -19.598646 -5.3972558e-05 -6.073898e-05 -5.8768827e-05 -4.2409868e-05 -19.598646 0 1888000 -19.598646 -19.598646 -4.1516964e-06 4.1723761e-05 3.3403192e-05 -8.7582042e-05 -19.598646 0 1888100 -19.598646 -19.598646 3.8170492e-05 3.5319204e-05 3.6410179e-05 4.2782092e-05 -19.598646 0 1888141 -19.598646 -19.598646 5.0717218e-06 1.8247716e-05 1.7347766e-05 -2.0380316e-05 -19.598646 0 Loop time of 15.3313 on 1 procs for 1013 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5986265073 -19.5986455069 -19.5986455069 Force two-norm initial, final = 0.019915 1.37839e-07 Force max component initial, final = 0.0193959 8.58919e-08 Final line search alpha, max atom move = 1 8.58919e-08 Iterations, force evaluations = 1013 2023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.005 | 15.005 | 15.005 | 0.0 | 97.87 Neigh | 0.019158 | 0.019158 | 0.019158 | 0.0 | 0.12 Comm | 0.083049 | 0.083049 | 0.083049 | 0.0 | 0.54 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0011122 | 0.0011122 | 0.0011122 | 0.0 | 0.01 Other | | 0.2227 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134265 ave 134265 max 134265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134265 Ave neighs/atom = 1157.46 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 : 1888141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888141 -19.598945 -19.598945 -0.36297251 0.18258671 -0.015555369 -1.2559489 -19.598945 0 1888200 -19.598952 -19.598952 -0.13198678 -0.30810507 -0.1554247 0.067569429 -19.598952 0 1888300 -19.598952 -19.598952 0.022829557 0.16757054 -0.092880382 -0.0062014869 -19.598952 0 1888400 -19.598953 -19.598953 -0.075171534 -0.086486018 -0.010167418 -0.12886117 -19.598953 0 1888500 -19.598953 -19.598953 0.034914533 0.036565519 0.042296328 0.025881752 -19.598953 0 1888600 -19.598953 -19.598953 0.014456064 0.010240705 -0.0066548942 0.039782381 -19.598953 0 1888700 -19.598953 -19.598953 0.017796175 0.0033789028 0.01735171 0.032657911 -19.598953 0 1888800 -19.598953 -19.598953 0.0039391114 0.004021349 0.0024321144 0.0053638709 -19.598953 0 1888900 -19.598953 -19.598953 -0.00091616252 -0.0011349947 -0.00078870365 -0.00082478921 -19.598953 0 1889000 -19.598953 -19.598953 -6.3865298e-05 6.0165573e-06 -0.0003618652 0.00016425274 -19.598953 0 1889100 -19.598953 -19.598953 1.9709981e-05 5.4196206e-05 -0.00014451424 0.00014944797 -19.598953 0 1889200 -19.598953 -19.598953 0.00030379705 0.00037348708 0.00033588588 0.0002020182 -19.598953 0 1889300 -19.598953 -19.598953 -0.00035506984 -0.00037351149 -0.00025171504 -0.00043998299 -19.598953 0 1889325 -19.598953 -19.598953 -4.8021476e-06 -5.0732827e-06 -6.0379325e-06 -3.2952277e-06 -19.598953 0 Loop time of 17.9538 on 1 procs for 1184 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5989454833 -19.5989529561 -19.5989529561 Force two-norm initial, final = 0.0059112 4.07602e-08 Force max component initial, final = 0.00529342 2.54476e-08 Final line search alpha, max atom move = 1 2.54476e-08 Iterations, force evaluations = 1184 2365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.583 | 17.583 | 17.583 | 0.0 | 97.93 Neigh | 0.011493 | 0.011493 | 0.011493 | 0.0 | 0.06 Comm | 0.096728 | 0.096728 | 0.096728 | 0.0 | 0.54 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0013056 | 0.0013056 | 0.0013056 | 0.0 | 0.01 Other | | 0.2613 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134289 ave 134289 max 134289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134289 Ave neighs/atom = 1157.66 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 : 1889325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889325 -19.60059 -19.60059 -2.1679178 0.64514693 -0.12094476 -7.0279555 -19.60059 0 1889400 -19.600626 -19.600626 -0.1293775 0.20834125 -0.51731473 -0.079159033 -19.600626 0 1889500 -19.600627 -19.600627 0.0041621113 0.0026672595 -0.022734587 0.032553661 -19.600627 0 1889600 -19.600627 -19.600627 -0.0054496288 0.02043932 -0.0049745863 -0.03181362 -19.600627 0 1889700 -19.600627 -19.600627 -0.012569363 0.0066556406 -0.12272841 0.078364684 -19.600627 0 1889800 -19.600627 -19.600627 -8.2424617e-05 -0.035001406 -0.015555 0.050309133 -19.600627 0 1889900 -19.600627 -19.600627 0.0020819188 -0.032163947 0.019222914 0.019186789 -19.600627 0 1890000 -19.600627 -19.600627 9.4580199e-05 -0.013352748 0.013400011 0.00023647781 -19.600627 0 1890100 -19.600627 -19.600627 0.010146797 0.0059428847 0.0028255242 0.021671983 -19.600627 0 1890200 -19.600627 -19.600627 0.0029632363 -0.00014182346 0.0025314507 0.0065000816 -19.600627 0 1890300 -19.600627 -19.600627 0.00045790577 0.00051986755 -0.00016113155 0.0010149813 -19.600627 0 1890382 -19.600627 -19.600627 -1.0868665e-07 -1.310227e-07 -1.2706988e-07 -6.796737e-08 -19.600627 0 Loop time of 16.0539 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6005900473 -19.6006268383 -19.6006268383 Force two-norm initial, final = 0.0302571 2.60118e-08 Force max component initial, final = 0.0296201 6.55575e-09 Final line search alpha, max atom move = 0.5 3.27788e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.712 | 15.712 | 15.712 | 0.0 | 97.87 Neigh | 0.01915 | 0.01915 | 0.01915 | 0.0 | 0.12 Comm | 0.087186 | 0.087186 | 0.087186 | 0.0 | 0.54 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.01 Other | | 0.2338 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134260 ave 134260 max 134260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134260 Ave neighs/atom = 1157.41 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 : 1890382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890382 -19.603586 -19.603586 -3.9278891 1.1263406 -0.22303496 -12.686973 -19.603586 0 1890400 -19.603673 -19.603673 -0.17490509 -0.15491358 -0.35214863 -0.017653042 -19.603673 0 1890500 -19.603692 -19.603692 -0.037841824 0.0711309 -0.066868833 -0.11778754 -19.603692 0 1890600 -19.603693 -19.603693 -0.017426751 0.16044947 -0.14788654 -0.064843186 -19.603693 0 1890700 -19.603693 -19.603693 -0.070787934 0.0045212767 -0.15663114 -0.060253937 -19.603693 0 1890800 -19.603693 -19.603693 -0.011825705 -0.022896106 -0.011249192 -0.0013318177 -19.603693 0 1890900 -19.603693 -19.603693 0.00094623895 0.0039989016 0.003139776 -0.0042999607 -19.603693 0 1891000 -19.603693 -19.603693 1.0728643e-05 -4.5587576e-06 -1.0025035e-05 4.6769722e-05 -19.603693 0 1891015 -19.603693 -19.603693 -2.4742532e-05 -1.163012e-05 -4.0539242e-06 -5.8543552e-05 -19.603693 0 Loop time of 9.606 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6035862768 -19.603692878 -19.603692878 Force two-norm initial, final = 0.0544904 4.17131e-07 Force max component initial, final = 0.0534661 2.46716e-07 Final line search alpha, max atom move = 1 2.46716e-07 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3744 | 9.3744 | 9.3744 | 0.0 | 97.59 Neigh | 0.038309 | 0.038309 | 0.038309 | 0.0 | 0.40 Comm | 0.053262 | 0.053262 | 0.053262 | 0.0 | 0.55 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.01 Other | | 0.1391 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134276 ave 134276 max 134276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134276 Ave neighs/atom = 1157.55 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 : 1891015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891015 -19.60798 -19.60798 -5.6543518 1.5318883 -0.28960508 -18.205339 -19.60798 0 1891100 -19.608195 -19.608195 -0.11197459 0.042655532 0.065901051 -0.44448035 -19.608195 0 1891200 -19.608197 -19.608197 0.11270101 0.13036428 0.11602709 0.091711679 -19.608197 0 1891300 -19.608197 -19.608197 -0.075925744 -0.1056375 -0.1126575 -0.0094822343 -19.608197 0 1891400 -19.608197 -19.608197 0.0033286092 0.0070308717 0.0013632312 0.0015917248 -19.608197 0 1891500 -19.608197 -19.608197 -0.021196469 -0.012873032 -0.029708339 -0.021008035 -19.608197 0 1891600 -19.608197 -19.608197 -0.0035149491 -0.0124006 0.001908927 -5.3174175e-05 -19.608197 0 1891700 -19.608197 -19.608197 0.0025853186 0.0027504112 0.0034051251 0.0016004196 -19.608197 0 1891800 -19.608197 -19.608197 -0.0002687908 -5.2150421e-05 -0.00051071628 -0.00024350569 -19.608197 0 1891900 -19.608197 -19.608197 2.5730831e-05 5.4866094e-05 6.6997385e-06 1.562666e-05 -19.608197 0 1891932 -19.608197 -19.608197 2.4120648e-07 -2.9975807e-06 3.6783447e-06 4.2855407e-08 -19.608197 0 Loop time of 13.9566 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6079802241 -19.6081973712 -19.6081973712 Force two-norm initial, final = 0.0781222 3.09438e-08 Force max component initial, final = 0.0767097 1.54958e-08 Final line search alpha, max atom move = 1 1.54958e-08 Iterations, force evaluations = 917 1833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.601 | 13.601 | 13.601 | 0.0 | 97.45 Neigh | 0.07314 | 0.07314 | 0.07314 | 0.0 | 0.52 Comm | 0.078416 | 0.078416 | 0.078416 | 0.0 | 0.56 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.00 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.01 Other | | 0.2031 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134306 ave 134306 max 134306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134306 Ave neighs/atom = 1157.81 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 : 1891932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891932 -19.613834 -19.613834 -7.3608222 1.8362852 -0.34976047 -23.568991 -19.613834 0 1892000 -19.614185 -19.614185 0.054342445 0.51729365 -0.37415055 0.019884235 -19.614185 0 1892100 -19.614193 -19.614193 0.21998501 0.48827061 -0.096963626 0.26864805 -19.614193 0 1892200 -19.614198 -19.614198 0.057798289 -0.083446141 0.044565462 0.21227555 -19.614198 0 1892300 -19.614202 -19.614202 -0.057446235 -0.74997452 0.17502513 0.40261068 -19.614202 0 1892400 -19.614202 -19.614202 -0.0013887079 -0.0033358135 -0.0033681558 0.0025378455 -19.614202 0 1892500 -19.614202 -19.614202 0.00012221452 0.00013562453 0.00022602825 4.9907569e-06 -19.614202 0 1892600 -19.614202 -19.614202 -0.00012208743 -0.00020901753 -7.4125836e-05 -8.3118934e-05 -19.614202 0 1892700 -19.614202 -19.614202 -2.6260561e-05 -1.1393705e-05 -4.5292172e-05 -2.2095807e-05 -19.614202 0 1892800 -19.614202 -19.614202 9.8776626e-07 2.0985185e-06 9.9766027e-07 -1.3288003e-07 -19.614202 0 1892900 -19.614202 -19.614202 7.8967677e-08 3.7821746e-08 -6.6279819e-08 2.653611e-07 -19.614202 0 1893000 -19.614202 -19.614202 9.2931588e-09 2.3272368e-08 1.6414644e-08 -1.1807536e-08 -19.614202 0 1893100 -19.614202 -19.614202 6.9386587e-10 -1.9277946e-10 3.4551044e-09 -1.1807273e-09 -19.614202 0 1893200 -19.614202 -19.614202 -1.3048348e-10 -1.7633111e-10 1.5738241e-11 -2.3085756e-10 -19.614202 0 1893232 -19.614202 -19.614202 5.7273041e-11 2.6572382e-11 5.3286774e-11 9.1959965e-11 -19.614202 0 Loop time of 19.7229 on 1 procs for 1300 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6138337163 -19.6142022469 -19.6142022469 Force two-norm initial, final = 0.101072 6.73191e-13 Force max component initial, final = 0.0992873 3.87391e-13 Final line search alpha, max atom move = 1 3.87391e-13 Iterations, force evaluations = 1300 2597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.264 | 19.264 | 19.264 | 0.0 | 97.67 Neigh | 0.061608 | 0.061608 | 0.061608 | 0.0 | 0.31 Comm | 0.10853 | 0.10853 | 0.10853 | 0.0 | 0.55 Output | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.00 Modify | 0.0014136 | 0.0014136 | 0.0014136 | 0.0 | 0.01 Other | | 0.2866 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134333 ave 134333 max 134333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134333 Ave neighs/atom = 1158.04 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 : 1893232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893232 -19.621215 -19.621215 -9.1040523 1.9968151 -0.41378375 -28.895188 -19.621215 0 1893300 -19.621758 -19.621758 -0.22177796 -0.35177063 -0.21950537 -0.094057878 -19.621758 0 1893400 -19.621777 -19.621777 0.088512658 0.070663143 0.14448832 0.050386513 -19.621777 0 1893500 -19.621777 -19.621777 0.063344124 0.049375435 0.061791923 0.078865013 -19.621777 0 1893600 -19.621777 -19.621777 0.071189878 0.3684146 -0.23034207 0.075497102 -19.621777 0 1893700 -19.621777 -19.621777 0.0047447091 0.018786094 -0.016089036 0.011537069 -19.621777 0 1893800 -19.621777 -19.621777 0.0079831858 0.015655473 0.0005210956 0.0077729885 -19.621777 0 1893900 -19.621777 -19.621777 0.0082886966 0.0084977782 0.013502241 0.0028660711 -19.621777 0 1894000 -19.621777 -19.621777 0.0050910165 0.0066834823 0.0035623408 0.0050272263 -19.621777 0 1894100 -19.621777 -19.621777 -7.7479011e-05 -1.8872643e-07 -0.00010889695 -0.00012335136 -19.621777 0 1894200 -19.621777 -19.621777 3.633414e-06 5.3240118e-05 -5.1604495e-05 9.2646192e-06 -19.621777 0 1894289 -19.621777 -19.621777 2.1570196e-10 9.0969474e-10 -2.2525098e-10 -3.7337877e-11 -19.621777 0 Loop time of 16.1145 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6212154088 -19.6217772743 -19.6217772743 Force two-norm initial, final = 0.123809 5.81248e-10 Force max component initial, final = 0.121688 1.2266e-10 Final line search alpha, max atom move = 0.5 6.13298e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.704 | 15.704 | 15.704 | 0.0 | 97.45 Neigh | 0.085176 | 0.085176 | 0.085176 | 0.0 | 0.53 Comm | 0.090308 | 0.090308 | 0.090308 | 0.0 | 0.56 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.01 Other | | 0.2333 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134443 ave 134443 max 134443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134443 Ave neighs/atom = 1158.99 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 : 1894289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894289 -19.630193 -19.630193 -10.807885 1.9909197 -0.41833145 -33.996242 -19.630193 0 1894300 -19.630817 -19.630817 1.491388 0.3125181 0.30892007 3.8527257 -19.630817 0 1894400 -19.630974 -19.630974 0.19941326 0.27881178 0.12248348 0.19694451 -19.630974 0 1894500 -19.630986 -19.630986 0.12327705 0.083351902 -0.037849083 0.32432834 -19.630986 0 1894600 -19.630986 -19.630986 0.0048038278 0.013486311 0.0094656816 -0.0085405089 -19.630986 0 1894700 -19.630986 -19.630986 0.017721179 0.018835329 0.018894121 0.015434087 -19.630986 0 1894800 -19.630986 -19.630986 3.4211907e-05 0.001077401 0.00088163418 -0.0018563995 -19.630986 0 1894900 -19.630986 -19.630986 -0.0016742299 -0.0018831968 -0.0016587813 -0.0014807115 -19.630986 0 1894995 -19.630986 -19.630986 -2.3455113e-09 1.7548226e-06 -1.6242117e-06 -1.3764738e-07 -19.630986 0 Loop time of 10.8434 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6301925162 -19.630985961 -19.630985961 Force two-norm initial, final = 0.145548 4.18371e-08 Force max component initial, final = 0.143118 1.01622e-08 Final line search alpha, max atom move = 0.5 5.08111e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.496 | 10.496 | 10.496 | 0.0 | 96.80 Neigh | 0.12578 | 0.12578 | 0.12578 | 0.0 | 1.16 Comm | 0.064147 | 0.064147 | 0.064147 | 0.0 | 0.59 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.01 Other | | 0.1561 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134416 ave 134416 max 134416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134416 Ave neighs/atom = 1158.76 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894995 -19.640805 -19.640805 -12.528026 1.7018317 -0.38570345 -38.900205 -19.640805 0 1895000 -19.641473 -19.641473 -16.744936 -8.8333634 -9.8301342 -31.57131 -19.641473 0 1895100 -19.641844 -19.641844 0.088155243 0.10200987 0.096555527 0.065900335 -19.641844 0 1895200 -19.641861 -19.641861 -0.04651315 -0.051576565 -0.097826412 0.0098635268 -19.641861 0 1895300 -19.641861 -19.641861 -0.0098485425 -0.03136133 0.004030992 -0.0022152889 -19.641861 0 1895400 -19.641861 -19.641861 0.0099814243 0.045753994 0.0042779489 -0.020087671 -19.641861 0 1895500 -19.641861 -19.641861 0.0017574027 0.0030685545 0.0037287243 -0.0015250708 -19.641861 0 1895600 -19.641861 -19.641861 0.00022500346 0.00014355154 0.00030473823 0.00022672062 -19.641861 0 1895700 -19.641861 -19.641861 3.8590114e-09 -4.3686994e-07 1.9530089e-07 2.5314608e-07 -19.641861 0 1895706 -19.641861 -19.641861 -2.7421059e-08 -6.9894741e-07 2.7231014e-06 -2.1064172e-06 -19.641861 0 Loop time of 10.9117 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6408052001 -19.6418611792 -19.6418611792 Force two-norm initial, final = 0.166379 3.12041e-08 Force max component initial, final = 0.163693 1.14538e-08 Final line search alpha, max atom move = 0.5 5.72692e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.578 | 10.578 | 10.578 | 0.0 | 96.94 Neigh | 0.11129 | 0.11129 | 0.11129 | 0.0 | 1.02 Comm | 0.063781 | 0.063781 | 0.063781 | 0.0 | 0.58 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.00075245 | 0.00075245 | 0.00075245 | 0.0 | 0.01 Other | | 0.1573 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134448 ave 134448 max 134448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134448 Ave neighs/atom = 1159.03 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 : 1895706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895706 -19.653026 -19.653026 -14.060144 1.1548505 -0.25338198 -43.081901 -19.653026 0 1895800 -19.654299 -19.654299 0.49560439 0.59218975 -0.83063157 1.725255 -19.654299 0 1895900 -19.65435 -19.65435 -0.0095859896 -0.07619031 -0.19437795 0.24181029 -19.65435 0 1896000 -19.654352 -19.654352 -0.064203986 -0.013711089 -0.12590545 -0.052995419 -19.654352 0 1896100 -19.654352 -19.654352 -0.028617919 -0.030441702 -0.02724418 -0.028167875 -19.654352 0 1896200 -19.654352 -19.654352 -0.0050360558 -0.0063613868 -0.011236644 0.0024898633 -19.654352 0 1896300 -19.654352 -19.654352 -0.0025996554 -0.0030115907 -0.00026482049 -0.0045225551 -19.654352 0 1896400 -19.654352 -19.654352 -8.4469915e-05 -2.8576533e-05 -0.00012395256 -0.00010088065 -19.654352 0 1896500 -19.654352 -19.654352 2.257523e-06 -6.3326472e-05 3.6361047e-05 3.3737994e-05 -19.654352 0 1896600 -19.654352 -19.654352 -5.1445422e-06 -6.5654002e-06 -4.539134e-06 -4.3290924e-06 -19.654352 0 1896665 -19.654352 -19.654352 -4.8384271e-07 -1.0543101e-07 -1.1131559e-06 -2.3294118e-07 -19.654352 0 Loop time of 14.7007 on 1 procs for 959 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6530259844 -19.6543522228 -19.6543522228 Force two-norm initial, final = 0.184132 4.81093e-09 Force max component initial, final = 0.1812 4.67961e-09 Final line search alpha, max atom move = 1 4.67961e-09 Iterations, force evaluations = 959 1917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.243 | 14.243 | 14.243 | 0.0 | 96.88 Neigh | 0.15893 | 0.15893 | 0.15893 | 0.0 | 1.08 Comm | 0.08653 | 0.08653 | 0.08653 | 0.0 | 0.59 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.00 Modify | 0.0010166 | 0.0010166 | 0.0010166 | 0.0 | 0.01 Other | | 0.2113 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134542 ave 134542 max 134542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134542 Ave neighs/atom = 1159.84 Neighbor list builds = 83 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1896665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896665 -19.666681 -19.666681 -15.306583 0.28380363 0.059549926 -46.263102 -19.666681 0 1896700 -19.668094 -19.668094 0.17810005 -0.12985448 0.71185095 -0.047696307 -19.668094 0 1896800 -19.668243 -19.668243 0.16915009 -0.094647216 0.076576675 0.5255208 -19.668243 0 1896900 -19.668244 -19.668244 -0.015236573 -0.016722729 -0.011018301 -0.017968689 -19.668244 0 1897000 -19.668244 -19.668244 -0.029415484 -0.0047261208 -0.031788466 -0.051731864 -19.668244 0 1897100 -19.668245 -19.668245 -0.025575738 -0.023131641 -0.02496985 -0.028625723 -19.668245 0 1897200 -19.668245 -19.668245 -0.0072018044 -0.023775791 -0.026462358 0.028632737 -19.668245 0 1897300 -19.668245 -19.668245 0.0048181024 0.003122723 0.0031228357 0.0082087485 -19.668245 0 1897376 -19.668245 -19.668245 -4.279033e-07 2.3569337e-05 1.313786e-05 -3.7990907e-05 -19.668245 0 Loop time of 10.9063 on 1 procs for 711 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 = -19.6666810035 -19.6682446663 -19.6682446663 Force two-norm initial, final = 0.197637 3.82372e-07 Force max component initial, final = 0.194474 1.59708e-07 Final line search alpha, max atom move = 0.5 7.98539e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.585 | 10.585 | 10.585 | 0.0 | 97.05 Neigh | 0.10005 | 0.10005 | 0.10005 | 0.0 | 0.92 Comm | 0.063349 | 0.063349 | 0.063349 | 0.0 | 0.58 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.00 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.01 Other | | 0.1568 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134672 ave 134672 max 134672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134672 Ave neighs/atom = 1160.97 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 : 1897376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897376 -19.681343 -19.681343 -16.071927 -1.0443696 0.6071048 -47.778518 -19.681343 0 1897400 -19.682845 -19.682845 -0.74548762 -1.1272086 0.34172592 -1.4509802 -19.682845 0 1897500 -19.68304 -19.68304 0.21563989 0.2796451 0.14702355 0.22025103 -19.68304 0 1897600 -19.683042 -19.683042 -0.085568526 0.0036772466 -0.17191368 -0.088469143 -19.683042 0 1897700 -19.683042 -19.683042 -0.001479398 -0.00063602665 -0.0022574811 -0.0015446862 -19.683042 0 1897800 -19.683042 -19.683042 0.00083870101 0.00090425452 0.00097339276 0.00063845575 -19.683042 0 1897842 -19.683042 -19.683042 0.0013978189 0.00071016335 0.00084760862 0.0026356849 -19.683042 0 Loop time of 7.17762 on 1 procs for 466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6813431242 -19.6830418154 -19.6830418154 Force two-norm initial, final = 0.204143 1.20683e-05 Force max component initial, final = 0.200729 1.10739e-05 Final line search alpha, max atom move = 1 1.10739e-05 Iterations, force evaluations = 466 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9429 | 6.9429 | 6.9429 | 0.0 | 96.73 Neigh | 0.088093 | 0.088093 | 0.088093 | 0.0 | 1.23 Comm | 0.042717 | 0.042717 | 0.042717 | 0.0 | 0.60 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.01 Other | | 0.1032 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134708 ave 134708 max 134708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134708 Ave neighs/atom = 1161.28 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 : 1897842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897842 -19.696182 -19.696182 -15.900682 -2.7712874 1.5420373 -46.472796 -19.696182 0 1897900 -19.697748 -19.697748 0.2397512 -1.5224572 -0.38063673 2.6223475 -19.697748 0 1898000 -19.697813 -19.697813 -0.21178247 -0.32135598 0.18829011 -0.50228152 -19.697813 0 1898100 -19.697816 -19.697816 0.032475707 -0.055762806 0.54718263 -0.39399271 -19.697816 0 1898200 -19.697818 -19.697818 0.053928055 -0.50020262 0.21803123 0.44395555 -19.697818 0 1898300 -19.697819 -19.697819 -0.00081090362 -0.023929684 -0.025286468 0.04678344 -19.697819 0 1898400 -19.697819 -19.697819 0.038827908 0.028311548 0.051539732 0.036632445 -19.697819 0 1898500 -19.697819 -19.697819 -0.014143607 -0.024880629 -0.0064302882 -0.011119903 -19.697819 0 1898600 -19.697819 -19.697819 -0.00036971247 -0.0004710967 -8.5196128e-05 -0.00055284459 -19.697819 0 1898700 -19.697819 -19.697819 -6.9337253e-06 1.2584548e-05 0.00010993464 -0.00014332037 -19.697819 0 1898800 -19.697819 -19.697819 -0.00016396091 -0.00017696062 -0.00014390277 -0.00017101933 -19.697819 0 1898832 -19.697819 -19.697819 9.0589767e-05 5.4583744e-05 6.9634488e-05 0.00014755107 -19.697819 0 Loop time of 15.2061 on 1 procs for 990 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6961818676 -19.6978192564 -19.6978192564 Force two-norm initial, final = 0.198946 7.32667e-07 Force max component initial, final = 0.195129 6.1959e-07 Final line search alpha, max atom move = 1 6.1959e-07 Iterations, force evaluations = 990 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.724 | 14.724 | 14.724 | 0.0 | 96.83 Neigh | 0.17245 | 0.17245 | 0.17245 | 0.0 | 1.13 Comm | 0.089604 | 0.089604 | 0.089604 | 0.0 | 0.59 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.01 Other | | 0.2182 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134811 ave 134811 max 134811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134811 Ave neighs/atom = 1162.16 Neighbor list builds = 90 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1898832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898832 -19.709842 -19.709842 -14.428612 -4.9112331 2.9398461 -41.31445 -19.709842 0 1898900 -19.711124 -19.711124 0.91384285 4.2361595 -0.68127156 -0.81335934 -19.711124 0 1899000 -19.711155 -19.711155 -0.067492089 -0.0019040693 0.13291643 -0.33348863 -19.711155 0 1899100 -19.711156 -19.711156 -0.022466333 -0.071777235 0.040661658 -0.036283423 -19.711156 0 1899200 -19.711157 -19.711157 0.023463535 -0.01626433 0.023092021 0.063562915 -19.711157 0 1899300 -19.711157 -19.711157 -0.0088841976 -0.017811567 -0.0065202218 -0.0023208041 -19.711157 0 1899400 -19.711157 -19.711157 -0.001333711 -0.0022582919 0.0049446294 -0.0066874704 -19.711157 0 1899500 -19.711157 -19.711157 0.0056407134 0.0039330517 0.0088619325 0.0041271559 -19.711157 0 1899600 -19.711157 -19.711157 -0.0015257077 0.00067493245 -0.0016319866 -0.0036200691 -19.711157 0 1899700 -19.711157 -19.711157 -0.0027482865 -0.0034740912 -0.0013241407 -0.0034466277 -19.711157 0 1899741 -19.711157 -19.711157 0.0001675105 0.00064293007 0.00012680067 -0.00026719925 -19.711157 0 Loop time of 13.9659 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7098423297 -19.7111567149 -19.7111567149 Force two-norm initial, final = 0.178113 3.17877e-06 Force max component initial, final = 0.173375 2.69657e-06 Final line search alpha, max atom move = 1 2.69657e-06 Iterations, force evaluations = 909 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.535 | 13.535 | 13.535 | 0.0 | 96.91 Neigh | 0.14723 | 0.14723 | 0.14723 | 0.0 | 1.05 Comm | 0.081772 | 0.081772 | 0.081772 | 0.0 | 0.59 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.01 Other | | 0.2008 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134923 ave 134923 max 134923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134923 Ave neighs/atom = 1163.13 Neighbor list builds = 77 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1899741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899741 -19.720549 -19.720549 -11.200975 -7.0532951 4.848904 -31.398533 -19.720549 0 1899800 -19.721299 -19.721299 0.12235317 -0.030930434 -1.1287554 1.5267454 -19.721299 0 1899900 -19.721335 -19.721335 -0.32267805 -0.66736289 -0.26013715 -0.040534099 -19.721335 0 1900000 -19.721336 -19.721336 -0.093737491 0.043039195 -0.17373548 -0.15051619 -19.721336 0 1900100 -19.721336 -19.721336 0.018437639 0.023727297 0.0016679366 0.029917682 -19.721336 0 1900200 -19.721337 -19.721337 0.0031616302 0.0041934634 0.0073587738 -0.0020673466 -19.721337 0 1900300 -19.721337 -19.721337 -0.00020779572 0.001463755 -6.362118e-06 -0.0020807801 -19.721337 0 1900400 -19.721337 -19.721337 0.0010027078 0.0016204876 0.0016972899 -0.00030965415 -19.721337 0 1900464 -19.721337 -19.721337 1.6824949e-06 1.365683e-06 1.4658809e-06 2.2159207e-06 -19.721337 0 Loop time of 11.1402 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7205490064 -19.7213366362 -19.7213366362 Force two-norm initial, final = 0.13894 2.73704e-07 Force max component initial, final = 0.1317 5.82206e-08 Final line search alpha, max atom move = 0.5 2.91103e-08 Iterations, force evaluations = 723 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.813 | 10.813 | 10.813 | 0.0 | 97.07 Neigh | 0.10208 | 0.10208 | 0.10208 | 0.0 | 0.92 Comm | 0.064361 | 0.064361 | 0.064361 | 0.0 | 0.58 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.01 Other | | 0.1594 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135024 ave 135024 max 135024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135024 Ave neighs/atom = 1164 Neighbor list builds = 53 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 : 1900464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900464 -19.726643 -19.726643 -6.3418923 -8.7956136 7.0636038 -17.293667 -19.726643 0 1900500 -19.726903 -19.726903 0.6282735 0.45835301 0.8044864 0.6219811 -19.726903 0 1900600 -19.726924 -19.726924 -0.50367707 -0.76906525 -0.10898755 -0.63297841 -19.726924 0 1900700 -19.726927 -19.726927 -0.29262188 -0.48961981 -0.27625959 -0.11198624 -19.726927 0 1900800 -19.726929 -19.726929 0.17518535 0.38602791 0.058786083 0.080742062 -19.726929 0 1900900 -19.726932 -19.726932 0.064636326 0.0248264 0.031994367 0.13708821 -19.726932 0 1901000 -19.726932 -19.726932 -0.0092797553 0.0026608637 -0.015711782 -0.014788347 -19.726932 0 1901100 -19.726932 -19.726932 -0.0019745708 0.0019550768 0.00080427047 -0.0086830598 -19.726932 0 1901200 -19.726932 -19.726932 -0.00032141209 0.00032807158 -9.878097e-05 -0.0011935269 -19.726932 0 1901300 -19.726932 -19.726932 0.00047936893 0.0004020757 0.0012650561 -0.00022902499 -19.726932 0 1901400 -19.726932 -19.726932 1.3012425e-06 1.4339176e-07 2.2980211e-07 3.5305337e-06 -19.726932 0 1901500 -19.726932 -19.726932 -6.8163274e-07 -3.9527279e-06 -6.9756242e-08 1.9775859e-06 -19.726932 0 1901521 -19.726932 -19.726932 2.5078071e-09 1.7539597e-09 2.8170576e-09 2.9524042e-09 -19.726932 0 Loop time of 16.1269 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7266430815 -19.7269317258 -19.7269317258 Force two-norm initial, final = 0.0880142 8.15243e-10 Force max component initial, final = 0.0725124 2.005e-10 Final line search alpha, max atom move = 0.5 1.0025e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.747 | 15.747 | 15.747 | 0.0 | 97.64 Neigh | 0.057382 | 0.057382 | 0.057382 | 0.0 | 0.36 Comm | 0.088523 | 0.088523 | 0.088523 | 0.0 | 0.55 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.01 Other | | 0.2324 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135025 ave 135025 max 135025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135025 Ave neighs/atom = 1164.01 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 : 1901521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901521 -19.727443 -19.727443 -0.7002603 -9.762002 9.0516455 -1.3904244 -19.727443 0 1901600 -19.727507 -19.727507 -0.062020582 -0.06103739 -0.16217389 0.037149531 -19.727507 0 1901700 -19.72751 -19.72751 -0.015535149 -0.034190134 -0.010081472 -0.0023338409 -19.72751 0 1901800 -19.72751 -19.72751 0.069277466 0.083959072 0.071955836 0.05191749 -19.72751 0 1901900 -19.72751 -19.72751 -0.0023580338 0.024640425 0.00776015 -0.039474677 -19.72751 0 1902000 -19.72751 -19.72751 0.00096611515 0.00089443218 0.0007207346 0.0012831787 -19.72751 0 1902100 -19.72751 -19.72751 -0.00059536067 -0.00022684732 -0.00095894631 -0.00060028837 -19.72751 0 1902200 -19.72751 -19.72751 0.0010026701 0.0015977074 0.00042725143 0.00098305157 -19.72751 0 1902230 -19.72751 -19.72751 -1.5964771e-07 3.6544147e-06 -6.4519083e-06 2.3185505e-06 -19.72751 0 Loop time of 10.7732 on 1 procs for 709 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 = -19.7274426568 -19.7275097835 -19.7275097835 Force two-norm initial, final = 0.0566139 2.61847e-07 Force max component initial, final = 0.0409244 5.44072e-08 Final line search alpha, max atom move = 0.5 2.72036e-08 Iterations, force evaluations = 709 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.539 | 10.539 | 10.539 | 0.0 | 97.82 Neigh | 0.019542 | 0.019542 | 0.019542 | 0.0 | 0.18 Comm | 0.058568 | 0.058568 | 0.058568 | 0.0 | 0.54 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.00 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.01 Other | | 0.1556 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135001 ave 135001 max 135001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135001 Ave neighs/atom = 1163.8 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 : 1902230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902230 -19.723708 -19.723708 4.3431675 -9.8519902 10.289652 12.591841 -19.723708 0 1902300 -19.723852 -19.723852 0.13035965 0.45623989 -0.13546057 0.070299616 -19.723852 0 1902400 -19.723853 -19.723853 0.083145285 -0.10294983 0.24937517 0.10301052 -19.723853 0 1902500 -19.723855 -19.723855 -0.01064355 -0.069611296 0.10007951 -0.062398864 -19.723855 0 1902600 -19.723855 -19.723855 -0.001550771 -0.015609718 0.0064081829 0.0045492218 -19.723855 0 1902700 -19.723855 -19.723855 0.00016543773 0.00045719274 0.00048917001 -0.00045004955 -19.723855 0 1902800 -19.723855 -19.723855 4.9778213e-05 0.00020024331 0.00013224534 -0.00018315401 -19.723855 0 1902900 -19.723855 -19.723855 1.2999043e-06 2.3790299e-06 6.2837781e-06 -4.7630951e-06 -19.723855 0 1903000 -19.723855 -19.723855 2.3144105e-06 2.3008467e-06 -5.0908294e-07 5.1514676e-06 -19.723855 0 1903061 -19.723855 -19.723855 -1.6790561e-07 1.2688808e-07 -2.0763625e-07 -4.2296867e-07 -19.723855 0 Loop time of 12.6713 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.72370846 -19.7238551228 -19.7238551228 Force two-norm initial, final = 0.0805749 2.04751e-09 Force max component initial, final = 0.0527866 1.77307e-09 Final line search alpha, max atom move = 1 1.77307e-09 Iterations, force evaluations = 831 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.4 | 12.4 | 12.4 | 0.0 | 97.86 Neigh | 0.019387 | 0.019387 | 0.019387 | 0.0 | 0.15 Comm | 0.068172 | 0.068172 | 0.068172 | 0.0 | 0.54 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.01 Other | | 0.1829 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135057 ave 135057 max 135057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135057 Ave neighs/atom = 1164.28 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 : 1903061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903061 -19.717153 -19.717153 7.8047636 -9.1753758 10.499049 22.090618 -19.717153 0 1903100 -19.717468 -19.717468 0.03658362 0.21881655 -0.1758272 0.066761516 -19.717468 0 1903200 -19.717487 -19.717487 0.22865128 0.13818778 -0.0053243899 0.55309045 -19.717487 0 1903300 -19.717487 -19.717487 0.16354433 0.18725576 0.077742896 0.22563435 -19.717487 0 1903400 -19.717487 -19.717487 0.12541261 0.16542642 0.12922353 0.08158788 -19.717487 0 1903500 -19.717488 -19.717488 -0.017679744 -0.048811355 0.0055016942 -0.0097295701 -19.717488 0 1903600 -19.717488 -19.717488 0.0006193329 0.0039564674 -0.006217491 0.0041190223 -19.717488 0 1903700 -19.717488 -19.717488 0.00010591688 -0.00081931906 0.0026447525 -0.0015076828 -19.717488 0 1903800 -19.717488 -19.717488 0.0012838053 0.0044559659 0.0039138894 -0.0045184394 -19.717488 0 1903900 -19.717488 -19.717488 0.00089050822 0.00085501627 0.0012688542 0.00054765418 -19.717488 0 1904000 -19.717488 -19.717488 0.00035288665 0.00023273657 0.00043637582 0.00038954755 -19.717488 0 1904100 -19.717488 -19.717488 4.4316969e-05 4.0021708e-05 -5.4389973e-06 9.8368196e-05 -19.717488 0 1904200 -19.717488 -19.717488 4.2913527e-06 -7.4401586e-05 5.084214e-05 3.6433504e-05 -19.717488 0 1904300 -19.717488 -19.717488 -6.0026602e-07 -4.0217109e-06 2.8927698e-06 -6.7185697e-07 -19.717488 0 1904383 -19.717488 -19.717488 -3.3949946e-06 2.7889476e-06 -1.021797e-05 -2.7559617e-06 -19.717488 0 Loop time of 20.1813 on 1 procs for 1322 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7171527684 -19.7174878102 -19.7174878102 Force two-norm initial, final = 0.111047 4.68569e-08 Force max component initial, final = 0.0926176 4.28428e-08 Final line search alpha, max atom move = 1 4.28428e-08 Iterations, force evaluations = 1322 2641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.712 | 19.712 | 19.712 | 0.0 | 97.68 Neigh | 0.065643 | 0.065643 | 0.065643 | 0.0 | 0.33 Comm | 0.11062 | 0.11062 | 0.11062 | 0.0 | 0.55 Output | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.00 Modify | 0.0014427 | 0.0014427 | 0.0014427 | 0.0 | 0.01 Other | | 0.2908 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134956 ave 134956 max 134956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134956 Ave neighs/atom = 1163.41 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 : 1904383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904383 -19.724208 -19.724208 -7.9292015 -1.2180283 -0.42090854 -22.148668 -19.724208 0 1904400 -19.724522 -19.724522 -1.0643446 -0.18709967 -1.1884081 -1.817526 -19.724522 0 1904500 -19.724574 -19.724574 0.025480069 0.017673541 0.036355809 0.022410857 -19.724574 0 1904600 -19.724574 -19.724574 0.00044835249 -0.0010140936 -0.06053701 0.062896161 -19.724574 0 1904700 -19.724574 -19.724574 0.0026511386 0.033665772 0.0032394533 -0.02895181 -19.724574 0 1904800 -19.724574 -19.724574 0.020974054 0.014405029 0.03485599 0.013661142 -19.724574 0 1904900 -19.724574 -19.724574 -0.00014981014 4.612204e-05 0.00044590217 -0.00094145464 -19.724574 0 1905000 -19.724574 -19.724574 -1.093521e-06 -1.010772e-05 -2.1667867e-06 8.9939438e-06 -19.724574 0 1905071 -19.724574 -19.724574 1.9955473e-05 2.168787e-05 2.7994646e-05 1.0183902e-05 -19.724574 0 Loop time of 10.5667 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7242084285 -19.7245740609 -19.7245740609 Force two-norm initial, final = 0.0947731 1.54677e-07 Force max component initial, final = 0.0928807 1.1736e-07 Final line search alpha, max atom move = 1 1.1736e-07 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.277 | 10.277 | 10.277 | 0.0 | 97.26 Neigh | 0.076596 | 0.076596 | 0.076596 | 0.0 | 0.72 Comm | 0.060155 | 0.060155 | 0.060155 | 0.0 | 0.57 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.00073647 | 0.00073647 | 0.00073647 | 0.0 | 0.01 Other | | 0.1517 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135055 ave 135055 max 135055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135055 Ave neighs/atom = 1164.27 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 : 1905071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905071 -19.717193 -19.717193 8.6860551 -8.8578248 10.869908 24.046083 -19.717193 0 1905100 -19.717545 -19.717545 -0.24610851 -0.078538086 -0.23904779 -0.42073966 -19.717545 0 1905200 -19.717577 -19.717577 0.029208474 -0.10629391 0.073912401 0.12000694 -19.717577 0 1905300 -19.717577 -19.717577 -0.027733416 -0.0019466486 -0.05058388 -0.030669719 -19.717577 0 1905400 -19.717578 -19.717578 -0.014470956 -0.0046451734 -0.015521083 -0.023246611 -19.717578 0 1905500 -19.717578 -19.717578 0.0044623875 0.0075140179 0.0091193601 -0.0032462155 -19.717578 0 1905600 -19.717578 -19.717578 0.0012844671 -0.00016333013 0.00074669946 0.0032700319 -19.717578 0 1905700 -19.717578 -19.717578 -0.0030526272 -0.0043218077 -0.0046323804 -0.00020369333 -19.717578 0 1905800 -19.717578 -19.717578 -5.9859442e-05 -0.00016889448 5.2412493e-06 -1.5925094e-05 -19.717578 0 1905853 -19.717578 -19.717578 -0.0014222015 -0.00060361408 -0.0011348431 -0.0025281473 -19.717578 0 Loop time of 11.9462 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.717192836 -19.7175775128 -19.7175775128 Force two-norm initial, final = 0.118356 1.19241e-05 Force max component initial, final = 0.100814 1.05987e-05 Final line search alpha, max atom move = 1 1.05987e-05 Iterations, force evaluations = 782 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.629 | 11.629 | 11.629 | 0.0 | 97.34 Neigh | 0.077098 | 0.077098 | 0.077098 | 0.0 | 0.65 Comm | 0.067564 | 0.067564 | 0.067564 | 0.0 | 0.57 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.01 Other | | 0.1715 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135016 ave 135016 max 135016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135016 Ave neighs/atom = 1163.93 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 : 1905853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905853 -19.70997 -19.70997 9.0536609 -7.3540833 9.544668 24.970398 -19.70997 0 1905900 -19.710345 -19.710345 1.5039226 1.3005168 1.7897496 1.4215014 -19.710345 0 1906000 -19.710369 -19.710369 -0.34773986 -0.44493654 -0.33014382 -0.26813923 -19.710369 0 1906100 -19.710373 -19.710373 0.01829892 -0.098445827 0.042729859 0.11061273 -19.710373 0 1906200 -19.710375 -19.710375 -0.0077114199 -0.012111987 -0.0036720377 -0.0073502355 -19.710375 0 1906300 -19.710375 -19.710375 0.00048407195 0.001348653 -0.0013578753 0.0014614381 -19.710375 0 1906396 -19.710375 -19.710375 0.0012622453 0.0027273861 -0.00058421203 0.0016435617 -19.710375 0 Loop time of 8.35409 on 1 procs for 543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7099696632 -19.7103747502 -19.7103747502 Force two-norm initial, final = 0.118029 1.63669e-05 Force max component initial, final = 0.104713 1.14418e-05 Final line search alpha, max atom move = 1 1.14418e-05 Iterations, force evaluations = 543 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1105 | 8.1105 | 8.1105 | 0.0 | 97.08 Neigh | 0.075281 | 0.075281 | 0.075281 | 0.0 | 0.90 Comm | 0.048006 | 0.048006 | 0.048006 | 0.0 | 0.57 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.00 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.01 Other | | 0.1196 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134960 ave 134960 max 134960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134960 Ave neighs/atom = 1163.45 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1906396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906396 -19.703522 -19.703522 8.2455689 -5.8200486 7.8310906 22.725665 -19.703522 0 1906400 -19.703557 -19.703557 -9.2378513 -15.465993 -14.924274 2.6767138 -19.703557 0 1906500 -19.703852 -19.703852 0.38792833 0.64762695 0.41454882 0.10160923 -19.703852 0 1906600 -19.703855 -19.703855 -0.030992037 0.18512443 -0.015365846 -0.2627347 -19.703855 0 1906700 -19.703855 -19.703855 -0.093898466 -0.14740537 0.18952787 -0.32381789 -19.703855 0 1906800 -19.703857 -19.703857 -0.00075901238 -0.0056962641 0.0049592554 -0.0015400285 -19.703857 0 1906900 -19.703857 -19.703857 0.00029197424 0.001053028 -0.0019649383 0.0017878331 -19.703857 0 1907000 -19.703857 -19.703857 2.5259316e-05 -1.7894232e-05 9.1065131e-06 8.4565668e-05 -19.703857 0 1907100 -19.703857 -19.703857 -4.4656813e-07 -3.1962485e-05 -3.3926428e-05 6.4549209e-05 -19.703857 0 1907112 -19.703857 -19.703857 -8.5333714e-08 2.8556503e-07 1.123759e-07 -6.5394207e-07 -19.703857 0 Loop time of 10.924 on 1 procs for 716 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 = -19.7035224018 -19.7038570573 -19.7038570573 Force two-norm initial, final = 0.105361 2.29756e-08 Force max component initial, final = 0.095324 4.357e-09 Final line search alpha, max atom move = 0.5 2.1785e-09 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.662 | 10.662 | 10.662 | 0.0 | 97.60 Neigh | 0.042387 | 0.042387 | 0.042387 | 0.0 | 0.39 Comm | 0.060504 | 0.060504 | 0.060504 | 0.0 | 0.55 Output | 0.00023651 | 0.00023651 | 0.00023651 | 0.0 | 0.00 Modify | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.01 Other | | 0.1581 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134868 ave 134868 max 134868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134868 Ave neighs/atom = 1162.66 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 : 1907112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907112 -19.69833 -19.69833 6.7123934 -4.367957 5.9579857 18.547152 -19.69833 0 1907200 -19.698552 -19.698552 0.22165021 0.1161556 0.81038636 -0.26159133 -19.698552 0 1907300 -19.698554 -19.698554 0.11645651 0.19009277 0.086960328 0.072316435 -19.698554 0 1907400 -19.698554 -19.698554 -0.017523957 -0.14527385 0.00091667511 0.0917853 -19.698554 0 1907500 -19.698555 -19.698555 -0.047307166 0.024298895 -0.02227186 -0.14394853 -19.698555 0 1907600 -19.698555 -19.698555 -0.003932884 -0.0046677909 -0.01064839 0.0035175284 -19.698555 0 1907700 -19.698555 -19.698555 0.00036259036 0.0005656792 0.00042267729 9.9414587e-05 -19.698555 0 1907800 -19.698555 -19.698555 -0.00015751101 -0.00025655978 -0.00015318621 -6.2787047e-05 -19.698555 0 1907808 -19.698555 -19.698555 -2.2670951e-06 5.4585665e-06 1.4081162e-06 -1.3667968e-05 -19.698555 0 Loop time of 10.6366 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.698329706 -19.6985548777 -19.6985548777 Force two-norm initial, final = 0.0850969 9.87359e-08 Force max component initial, final = 0.0778151 5.73427e-08 Final line search alpha, max atom move = 1 5.73427e-08 Iterations, force evaluations = 696 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.364 | 10.364 | 10.364 | 0.0 | 97.44 Neigh | 0.058335 | 0.058335 | 0.058335 | 0.0 | 0.55 Comm | 0.059558 | 0.059558 | 0.059558 | 0.0 | 0.56 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.01 Other | | 0.1533 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134838 ave 134838 max 134838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134838 Ave neighs/atom = 1162.4 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1907808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907808 -19.694637 -19.694637 4.7926403 -2.9432514 4.0792549 13.241917 -19.694637 0 1907900 -19.694756 -19.694756 -0.038597392 0.097670715 -0.09320867 -0.12025422 -19.694756 0 1908000 -19.694756 -19.694756 -0.033137185 -0.011488908 -0.076007113 -0.011915535 -19.694756 0 1908100 -19.694756 -19.694756 -0.0007768323 -0.0052834186 -0.00033161336 0.003284535 -19.694756 0 1908200 -19.694757 -19.694757 -0.027770618 -0.002417675 -0.050592826 -0.030301353 -19.694757 0 1908300 -19.694757 -19.694757 -0.00036468653 1.7890431e-05 -0.00053498516 -0.00057696484 -19.694757 0 1908400 -19.694757 -19.694757 2.91734e-05 1.041268e-05 4.6411613e-05 3.0695907e-05 -19.694757 0 1908500 -19.694757 -19.694757 -6.4555682e-07 -2.129901e-07 -1.3776993e-06 -3.4598106e-07 -19.694757 0 1908535 -19.694757 -19.694757 7.9687575e-11 1.0985235e-09 -5.1252078e-10 -3.4694003e-10 -19.694757 0 Loop time of 11.0681 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.694637014 -19.6947565296 -19.6947565296 Force two-norm initial, final = 0.0604265 4.16344e-11 Force max component initial, final = 0.0555676 8.26972e-12 Final line search alpha, max atom move = 0.5 4.13486e-12 Iterations, force evaluations = 727 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.823 | 10.823 | 10.823 | 0.0 | 97.79 Neigh | 0.023016 | 0.023016 | 0.023016 | 0.0 | 0.21 Comm | 0.060252 | 0.060252 | 0.060252 | 0.0 | 0.54 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.01 Other | | 0.1605 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134750 ave 134750 max 134750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134750 Ave neighs/atom = 1161.64 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 : 1908535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908535 -19.692563 -19.692563 2.7342851 -1.5731582 2.2520232 7.5239903 -19.692563 0 1908600 -19.692606 -19.692606 0.2520248 0.36350244 0.33516452 0.057407434 -19.692606 0 1908700 -19.692607 -19.692607 0.049874221 0.053498371 0.0038252595 0.092299032 -19.692607 0 1908800 -19.692607 -19.692607 -0.0085845405 0.011425331 -0.080249757 0.043070804 -19.692607 0 1908900 -19.692607 -19.692607 0.00077350293 -0.00064010616 0.0021084861 0.00085212881 -19.692607 0 1909000 -19.692607 -19.692607 -0.0010099738 0.00012876069 -0.0011957048 -0.0019629772 -19.692607 0 1909100 -19.692607 -19.692607 -0.00033286515 -0.00038506994 5.8579831e-05 -0.00067210534 -19.692607 0 1909200 -19.692607 -19.692607 -3.3603633e-05 2.6107444e-06 -4.2467947e-05 -6.0953697e-05 -19.692607 0 1909300 -19.692607 -19.692607 -2.9107306e-06 -1.7429536e-06 -5.1050823e-06 -1.8841559e-06 -19.692607 0 1909400 -19.692607 -19.692607 2.1111066e-07 1.3351824e-07 2.4125135e-07 2.5856238e-07 -19.692607 0 1909470 -19.692607 -19.692607 1.3116133e-08 1.1903303e-08 1.1129148e-08 1.6315949e-08 -19.692607 0 Loop time of 14.2134 on 1 procs for 935 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6925632379 -19.6926067737 -19.6926067737 Force two-norm initial, final = 0.0342397 1.08607e-10 Force max component initial, final = 0.0315777 6.84764e-11 Final line search alpha, max atom move = 1 6.84764e-11 Iterations, force evaluations = 935 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.902 | 13.902 | 13.902 | 0.0 | 97.81 Neigh | 0.026804 | 0.026804 | 0.026804 | 0.0 | 0.19 Comm | 0.077483 | 0.077483 | 0.077483 | 0.0 | 0.55 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.01 Other | | 0.2059 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134763 ave 134763 max 134763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134763 Ave neighs/atom = 1161.75 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 : 1909470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909470 -19.692158 -19.692158 0.56061141 -0.32172412 0.4645524 1.539006 -19.692158 0 1909500 -19.692166 -19.692166 -0.44529355 -0.30807893 -0.91989175 -0.10790997 -19.692166 0 1909600 -19.692166 -19.692166 -0.036359815 0.073298624 -0.0099846173 -0.17239345 -19.692166 0 1909700 -19.692166 -19.692166 -0.040231048 0.0058827291 -0.042067201 -0.084508671 -19.692166 0 1909800 -19.692166 -19.692166 0.0006526752 0.0011692539 0.0014800716 -0.00069129995 -19.692166 0 1909900 -19.692166 -19.692166 -8.4065675e-05 -0.00025005757 -0.00018045484 0.00017831539 -19.692166 0 1910000 -19.692166 -19.692166 -0.00010027567 4.8325449e-06 -0.00030834548 2.68593e-06 -19.692166 0 1910100 -19.692166 -19.692166 -2.4315799e-05 -6.6496048e-05 5.5246385e-05 -6.1697733e-05 -19.692166 0 1910176 -19.692166 -19.692166 -9.3215843e-08 3.3397478e-06 -3.4547241e-06 -1.6467127e-07 -19.692166 0 Loop time of 10.7296 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6921575115 -19.6921664147 -19.6921664147 Force two-norm initial, final = 0.00747543 2.63653e-07 Force max component initial, final = 0.00645964 6.50023e-08 Final line search alpha, max atom move = 0.5 3.25012e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.499 | 10.499 | 10.499 | 0.0 | 97.85 Neigh | 0.015542 | 0.015542 | 0.015542 | 0.0 | 0.14 Comm | 0.058206 | 0.058206 | 0.058206 | 0.0 | 0.54 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.00 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.01 Other | | 0.1561 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134750 ave 134750 max 134750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134750 Ave neighs/atom = 1161.64 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 : 1910176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910176 -19.693427 -19.693427 -1.5250542 0.94489938 -1.2405785 -4.2794836 -19.693427 0 1910200 -19.693444 -19.693444 -0.055083868 0.73556609 -0.60957693 -0.29124077 -19.693444 0 1910300 -19.693446 -19.693446 0.067583064 0.13676111 0.13359711 -0.06760903 -19.693446 0 1910400 -19.693446 -19.693446 0.037378301 0.016974218 0.05496646 0.040194226 -19.693446 0 1910500 -19.693446 -19.693446 0.029092935 0.039352158 0.042282186 0.0056444611 -19.693446 0 1910600 -19.693446 -19.693446 0.0021748447 -0.017881724 0.030861536 -0.0064552785 -19.693446 0 1910700 -19.693446 -19.693446 -0.0027457118 0.0035726204 -0.01181951 9.754368e-06 -19.693446 0 1910800 -19.693446 -19.693446 0.0025993624 -0.0027577429 0.013459685 -0.0029038551 -19.693446 0 1910900 -19.693446 -19.693446 -0.0020101468 0.001069236 -0.00023036839 -0.0068693079 -19.693446 0 1911000 -19.693446 -19.693446 -0.00018374716 0.00019119564 0.00015332995 -0.00089576707 -19.693446 0 1911053 -19.693446 -19.693446 -0.0011050387 -0.0014437977 -0.0012063121 -0.00066500626 -19.693446 0 Loop time of 13.3363 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6934268737 -19.6934464797 -19.6934464797 Force two-norm initial, final = 0.0195854 8.39609e-06 Force max component initial, final = 0.0179625 6.05977e-06 Final line search alpha, max atom move = 1 6.05977e-06 Iterations, force evaluations = 877 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.058 | 13.058 | 13.058 | 0.0 | 97.92 Neigh | 0.011564 | 0.011564 | 0.011564 | 0.0 | 0.09 Comm | 0.071818 | 0.071818 | 0.071818 | 0.0 | 0.54 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.01 Other | | 0.1932 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134736 ave 134736 max 134736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134736 Ave neighs/atom = 1161.52 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 : 1911053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911053 -19.696341 -19.696341 -3.5089628 2.2080829 -2.9205482 -9.8144232 -19.696341 0 1911100 -19.696411 -19.696411 0.25973834 0.14603256 1.4029169 -0.76973446 -19.696411 0 1911200 -19.696414 -19.696414 -0.067890636 0.080626734 -0.16115841 -0.12314023 -19.696414 0 1911300 -19.696414 -19.696414 0.0040387007 0.0059272477 0.0017547354 0.0044341189 -19.696414 0 1911400 -19.696414 -19.696414 2.0108817e-05 -3.1316179e-05 0.00012151479 -2.9872161e-05 -19.696414 0 1911428 -19.696414 -19.696414 2.0179937e-07 5.5890427e-08 6.6592474e-07 -1.1641706e-07 -19.696414 0 Loop time of 5.69596 on 1 procs for 375 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 = -19.6963411357 -19.6964140613 -19.6964140613 Force two-norm initial, final = 0.0447167 2.65048e-08 Force max component initial, final = 0.0411926 5.72222e-09 Final line search alpha, max atom move = 0.5 2.86111e-09 Iterations, force evaluations = 375 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5481 | 5.5481 | 5.5481 | 0.0 | 97.40 Neigh | 0.032823 | 0.032823 | 0.032823 | 0.0 | 0.58 Comm | 0.032288 | 0.032288 | 0.032288 | 0.0 | 0.57 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.00 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.01 Other | | 0.08219 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134725 ave 134725 max 134725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134725 Ave neighs/atom = 1161.42 Neighbor list builds = 17 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 : 1911428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911428 -19.700813 -19.700813 -5.3878898 3.3588043 -4.6033167 -14.919157 -19.700813 0 1911500 -19.70097 -19.70097 0.32831382 0.73986276 0.36730217 -0.12222347 -19.70097 0 1911600 -19.700973 -19.700973 0.0014364894 0.019788465 -0.003202814 -0.012276183 -19.700973 0 1911700 -19.700973 -19.700973 -0.001815761 -0.0021116654 -0.002346747 -0.00098887069 -19.700973 0 1911787 -19.700973 -19.700973 5.5450365e-06 -2.115734e-05 -4.9163135e-05 8.6955585e-05 -19.700973 0 Loop time of 5.53898 on 1 procs for 359 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 = -19.7008127195 -19.7009733464 -19.7009733464 Force two-norm initial, final = 0.068094 1.11443e-06 Force max component initial, final = 0.0626111 3.64934e-07 Final line search alpha, max atom move = 0.5 1.82467e-07 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3764 | 5.3764 | 5.3764 | 0.0 | 97.07 Neigh | 0.05044 | 0.05044 | 0.05044 | 0.0 | 0.91 Comm | 0.032236 | 0.032236 | 0.032236 | 0.0 | 0.58 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.01 Other | | 0.07934 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134804 ave 134804 max 134804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134804 Ave neighs/atom = 1162.1 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1911787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911787 -19.706656 -19.706656 -6.882402 4.6592056 -6.1863218 -19.12009 -19.706656 0 1911800 -19.706873 -19.706873 -0.34973817 -0.47876275 -0.043004844 -0.52744691 -19.706873 0 1911900 -19.70692 -19.70692 -0.11908902 -0.083004256 -0.07999795 -0.19426486 -19.70692 0 1912000 -19.70692 -19.70692 -0.0083188452 -0.022432516 0.029915788 -0.032439808 -19.70692 0 1912100 -19.706921 -19.706921 -0.014944923 0.079257384 -0.0623832 -0.061708953 -19.706921 0 1912200 -19.706921 -19.706921 -0.0022937193 -0.0046007468 0.0026901383 -0.0049705493 -19.706921 0 1912300 -19.706921 -19.706921 0.0012753297 0.0031794403 0.00053026471 0.0001162841 -19.706921 0 1912400 -19.706921 -19.706921 -0.0001136864 4.6529968e-05 -0.00028975021 -9.7838966e-05 -19.706921 0 1912467 -19.706921 -19.706921 5.4871695e-06 2.3276005e-06 1.3583153e-05 5.5075548e-07 -19.706921 0 Loop time of 10.3905 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7066564723 -19.7069205564 -19.7069205564 Force two-norm initial, final = 0.0879101 5.87686e-08 Force max component initial, final = 0.0802276 5.6985e-08 Final line search alpha, max atom move = 1 5.6985e-08 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.129 | 10.129 | 10.129 | 0.0 | 97.49 Neigh | 0.052297 | 0.052297 | 0.052297 | 0.0 | 0.50 Comm | 0.057926 | 0.057926 | 0.057926 | 0.0 | 0.56 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.01 Other | | 0.1501 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134821 ave 134821 max 134821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134821 Ave neighs/atom = 1162.25 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 : 1912467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912467 -19.713513 -19.713513 -7.8826479 5.9736397 -7.7205367 -21.901047 -19.713513 0 1912500 -19.713834 -19.713834 -1.6070599 2.6112526 -4.5344918 -2.8979406 -19.713834 0 1912600 -19.713865 -19.713865 -0.023461213 0.0108649 -0.048645851 -0.032602688 -19.713865 0 1912700 -19.713865 -19.713865 0.00080068737 -0.0026544787 0.0086748855 -0.0036183447 -19.713865 0 1912800 -19.713865 -19.713865 0.0044725054 0.0013463804 0.0051011014 0.0069700344 -19.713865 0 1912900 -19.713865 -19.713865 -0.00025621022 0.0014313684 -0.0021955007 -4.4983476e-06 -19.713865 0 1913000 -19.713865 -19.713865 -0.0011009889 -0.00037512564 -0.001856667 -0.001071174 -19.713865 0 1913100 -19.713865 -19.713865 -0.0007066544 -0.0021625406 -0.00012993328 0.00017251064 -19.713865 0 1913173 -19.713865 -19.713865 -2.6986337e-08 -2.3775853e-07 2.2836624e-08 1.3396289e-07 -19.713865 0 Loop time of 10.8231 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7135132708 -19.7138654486 -19.7138654486 Force two-norm initial, final = 0.102131 1.13578e-07 Force max component initial, final = 0.0918768 2.91903e-08 Final line search alpha, max atom move = 0.5 1.45952e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.519 | 10.519 | 10.519 | 0.0 | 97.19 Neigh | 0.085582 | 0.085582 | 0.085582 | 0.0 | 0.79 Comm | 0.061941 | 0.061941 | 0.061941 | 0.0 | 0.57 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.01 Other | | 0.1558 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134859 ave 134859 max 134859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134859 Ave neighs/atom = 1162.58 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 : 1913173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913173 -19.720737 -19.720737 -8.1600467 7.2796954 -9.123367 -22.636468 -19.720737 0 1913200 -19.721074 -19.721074 -0.83352441 -6.2108817 3.7399156 -0.029607102 -19.721074 0 1913300 -19.721111 -19.721111 -1.1004926 -1.3502602 -0.82853077 -1.1226869 -19.721111 0 1913400 -19.721118 -19.721118 0.025858417 0.019443756 0.037852948 0.020278546 -19.721118 0 1913500 -19.721118 -19.721118 -0.015744633 0.0036189093 -0.053947542 0.0030947332 -19.721118 0 1913600 -19.721118 -19.721118 0.0056723012 0.003678855 0.0074280554 0.0059099931 -19.721118 0 1913700 -19.721118 -19.721118 0.00025705196 0.00039169594 -0.0017756074 0.0021550673 -19.721118 0 1913800 -19.721118 -19.721118 -4.3263266e-05 -7.6782094e-05 -5.7740376e-05 4.7326701e-06 -19.721118 0 1913879 -19.721118 -19.721118 -1.6829661e-08 -1.0657179e-07 1.4725257e-07 -9.1169763e-08 -19.721118 0 Loop time of 10.8532 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7207366971 -19.7211183756 -19.7211183756 Force two-norm initial, final = 0.108382 5.13447e-08 Force max component initial, final = 0.0949388 1.26337e-08 Final line search alpha, max atom move = 0.5 6.31686e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.508 | 10.508 | 10.508 | 0.0 | 96.82 Neigh | 0.12421 | 0.12421 | 0.12421 | 0.0 | 1.14 Comm | 0.064007 | 0.064007 | 0.064007 | 0.0 | 0.59 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.01 Other | | 0.1558 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134959 ave 134959 max 134959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134959 Ave neighs/atom = 1163.44 Neighbor list builds = 64 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1913879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913879 -19.727264 -19.727264 -7.2107694 8.6907095 -10.224658 -20.098359 -19.727264 0 1913900 -19.727508 -19.727508 1.4458491 8.2226229 -2.2930821 -1.5919934 -19.727508 0 1914000 -19.727572 -19.727572 0.066785649 0.086346694 0.079106417 0.034903836 -19.727572 0 1914100 -19.727576 -19.727576 0.0055765838 0.02188552 0.021349842 -0.026505611 -19.727576 0 1914200 -19.727576 -19.727576 -0.017285913 -0.023391139 -0.032953682 0.0044870835 -19.727576 0 1914300 -19.727576 -19.727576 0.00017717421 0.00037886658 -0.00080044653 0.00095310257 -19.727576 0 1914400 -19.727576 -19.727576 -3.9001807e-05 -0.00016432527 -0.00020271011 0.00025002995 -19.727576 0 1914435 -19.727576 -19.727576 0.00022138711 0.00082048953 -0.0001031299 -5.3198304e-05 -19.727576 0 Loop time of 8.58347 on 1 procs for 556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7272643908 -19.7275758577 -19.7275758577 Force two-norm initial, final = 0.102671 3.4807e-06 Force max component initial, final = 0.084273 3.43888e-06 Final line search alpha, max atom move = 1 3.43888e-06 Iterations, force evaluations = 556 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2759 | 8.2759 | 8.2759 | 0.0 | 96.42 Neigh | 0.13212 | 0.13212 | 0.13212 | 0.0 | 1.54 Comm | 0.052204 | 0.052204 | 0.052204 | 0.0 | 0.61 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.00 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.01 Other | | 0.1225 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134972 ave 134972 max 134972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134972 Ave neighs/atom = 1163.55 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 : 1914435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914435 -19.731575 -19.731575 -4.6442958 9.9198482 -10.750236 -13.1025 -19.731575 0 1914500 -19.731729 -19.731729 -0.021377476 -0.034491005 -0.017458923 -0.012182499 -19.731729 0 1914600 -19.731733 -19.731733 -0.021334281 -0.22973043 0.0089492447 0.15677834 -19.731733 0 1914700 -19.731733 -19.731733 0.0051025988 -0.12341843 0.10473052 0.033995707 -19.731733 0 1914800 -19.731733 -19.731733 -0.0074968428 0.046895532 -0.03615413 -0.03323193 -19.731733 0 1914900 -19.731733 -19.731733 -0.010547608 -0.018284121 -0.028980423 0.015621721 -19.731733 0 1915000 -19.731733 -19.731733 0.036068847 0.025205549 0.052703043 0.03029795 -19.731733 0 1915100 -19.731733 -19.731733 -0.031845494 -0.048095075 -0.010415256 -0.037026151 -19.731733 0 1915200 -19.731733 -19.731733 -0.0012138835 -0.0014082173 -0.0011948982 -0.0010385351 -19.731733 0 1915300 -19.731733 -19.731733 -0.00019548732 -0.00066236113 -0.00065854739 0.00073444655 -19.731733 0 1915375 -19.731733 -19.731733 -0.00020595034 -0.00024842953 -0.00016447899 -0.00020494249 -19.731733 0 Loop time of 14.3103 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7315750286 -19.7317334797 -19.7317334797 Force two-norm initial, final = 0.0831418 1.53836e-06 Force max component initial, final = 0.0549275 1.04106e-06 Final line search alpha, max atom move = 1 1.04106e-06 Iterations, force evaluations = 940 1877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.988 | 13.988 | 13.988 | 0.0 | 97.75 Neigh | 0.035449 | 0.035449 | 0.035449 | 0.0 | 0.25 Comm | 0.078443 | 0.078443 | 0.078443 | 0.0 | 0.55 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.01 Other | | 0.2072 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134989 ave 134989 max 134989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134989 Ave neighs/atom = 1163.7 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 : 1915375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915375 -19.731925 -19.731925 -0.1870357 10.809196 -10.439203 -0.9310994 -19.731925 0 1915400 -19.731979 -19.731979 -0.17791325 -0.64502751 0.28769615 -0.17640839 -19.731979 0 1915500 -19.731983 -19.731983 -0.10873613 -0.27289569 -0.2005873 0.14727459 -19.731983 0 1915600 -19.731985 -19.731985 -0.10085871 -0.18765766 -0.17567759 0.060759109 -19.731985 0 1915700 -19.731987 -19.731987 -0.2146872 -0.11422965 0.015235528 -0.54506747 -19.731987 0 1915800 -19.731987 -19.731987 -0.0088087982 -0.016294867 -0.020411594 0.010280066 -19.731987 0 1915900 -19.731987 -19.731987 -0.014422767 -0.044230454 0.033130856 -0.032168702 -19.731987 0 1916000 -19.731987 -19.731987 -0.0047500941 -0.0071887702 -0.0023099975 -0.0047515147 -19.731987 0 1916100 -19.731987 -19.731987 0.00043388487 0.00081423532 0.0012683935 -0.0007809742 -19.731987 0 1916200 -19.731987 -19.731987 -0.002125568 -0.0011416371 -0.0005033066 -0.0047317602 -19.731987 0 1916300 -19.731987 -19.731987 -0.0003041948 0.00042448277 -0.00026404924 -0.0010730179 -19.731987 0 1916400 -19.731987 -19.731987 -3.6065692e-05 -0.00014667739 9.9841219e-05 -6.136091e-05 -19.731987 0 1916432 -19.731987 -19.731987 -4.8657388e-08 -7.1946814e-06 -5.4774912e-06 1.25262e-05 -19.731987 0 Loop time of 16.0761 on 1 procs for 1057 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 = -19.7319252542 -19.7319873053 -19.7319873053 Force two-norm initial, final = 0.0635 1.8182e-07 Force max component initial, final = 0.0453075 5.25049e-08 Final line search alpha, max atom move = 0.5 2.62525e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.74 | 15.74 | 15.74 | 0.0 | 97.91 Neigh | 0.0157 | 0.0157 | 0.0157 | 0.0 | 0.10 Comm | 0.086392 | 0.086392 | 0.086392 | 0.0 | 0.54 Output | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.00 Modify | 0.0011075 | 0.0011075 | 0.0011075 | 0.0 | 0.01 Other | | 0.2329 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134970 ave 134970 max 134970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134970 Ave neighs/atom = 1163.53 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 : 1916432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916432 -19.727041 -19.727041 5.8155574 10.940037 -9.2057441 15.71238 -19.727041 0 1916500 -19.727276 -19.727276 0.2293896 0.19377 0.28336075 0.21103805 -19.727276 0 1916600 -19.727281 -19.727281 -0.080962901 0.11910222 -0.47177584 0.10978491 -19.727281 0 1916700 -19.727282 -19.727282 -0.12624978 -0.1213466 -0.022618723 -0.23478402 -19.727282 0 1916800 -19.727283 -19.727283 -0.0014649096 0.011678909 0.0058970373 -0.021970675 -19.727283 0 1916900 -19.727284 -19.727284 -0.00079966523 0.0042929586 -0.0020908316 -0.0046011227 -19.727284 0 1916984 -19.727284 -19.727284 -0.00045009042 -0.00049523601 -0.00043252944 -0.0004225058 -19.727284 0 Loop time of 8.48129 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7270406923 -19.7272835215 -19.7272835215 Force two-norm initial, final = 0.0903956 3.5503e-06 Force max component initial, final = 0.0658592 2.0758e-06 Final line search alpha, max atom move = 1 2.0758e-06 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2599 | 8.2599 | 8.2599 | 0.0 | 97.39 Neigh | 0.050538 | 0.050538 | 0.050538 | 0.0 | 0.60 Comm | 0.047687 | 0.047687 | 0.047687 | 0.0 | 0.56 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00062346 | 0.00062346 | 0.00062346 | 0.0 | 0.01 Other | | 0.1224 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134942 ave 134942 max 134942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134942 Ave neighs/atom = 1163.29 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 : 1916984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916984 -19.716939 -19.716939 12.146302 10.00065 -7.1897374 33.627994 -19.716939 0 1917000 -19.717564 -19.717564 1.2125985 1.5068287 1.4797263 0.65124058 -19.717564 0 1917100 -19.717697 -19.717697 -0.22902449 -0.3410953 0.27428914 -0.6202673 -19.717697 0 1917200 -19.717706 -19.717706 0.097597655 0.65485105 -0.343018 -0.019040083 -19.717706 0 1917300 -19.717709 -19.717709 -0.077734128 0.18840472 -0.071514795 -0.35009231 -19.717709 0 1917400 -19.717719 -19.717719 -0.19508089 -0.16240105 -0.13800101 -0.28484063 -19.717719 0 1917500 -19.717719 -19.717719 0.015943356 0.019879172 0.028369527 -0.00041863016 -19.717719 0 1917600 -19.717719 -19.717719 2.9543234e-05 -0.00014041211 -0.00034341154 0.00057245335 -19.717719 0 1917690 -19.717719 -19.717719 -5.3577488e-08 -3.1080512e-06 2.4804737e-06 4.6684505e-07 -19.717719 0 Loop time of 10.8576 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7169394107 -19.7177187905 -19.7177187905 Force two-norm initial, final = 0.152858 2.15382e-07 Force max component initial, final = 0.140975 5.4512e-08 Final line search alpha, max atom move = 0.5 2.7256e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.504 | 10.504 | 10.504 | 0.0 | 96.75 Neigh | 0.13276 | 0.13276 | 0.13276 | 0.0 | 1.22 Comm | 0.064234 | 0.064234 | 0.064234 | 0.0 | 0.59 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.00 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.01 Other | | 0.1553 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134836 ave 134836 max 134836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134836 Ave neighs/atom = 1162.38 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1917690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917690 -19.703069 -19.703069 17.203082 7.9160189 -5.0155656 48.708794 -19.703069 0 1917700 -19.704116 -19.704116 7.3552165 -2.8746656 1.8264386 23.113877 -19.704116 0 1917800 -19.704517 -19.704517 -0.1958418 -0.031126083 0.22270513 -0.77910444 -19.704517 0 1917900 -19.704527 -19.704527 -0.02824286 -0.021090365 -0.053139828 -0.010498386 -19.704527 0 1918000 -19.704527 -19.704527 -0.040379617 -0.0066086359 -0.050297066 -0.064233148 -19.704527 0 1918100 -19.704527 -19.704527 0.028214193 0.037774106 0.043353236 0.0035152357 -19.704527 0 1918200 -19.704527 -19.704527 0.0057687399 -0.005103411 -0.0053967429 0.027806374 -19.704527 0 1918300 -19.704527 -19.704527 -0.0055955726 -0.0025007927 -0.0085869423 -0.0056989829 -19.704527 0 1918400 -19.704527 -19.704527 0.00015629371 0.00076530783 -0.00052626333 0.00022983662 -19.704527 0 1918500 -19.704527 -19.704527 -5.263335e-06 -0.00011424923 7.5075058e-05 2.3384169e-05 -19.704527 0 1918546 -19.704527 -19.704527 -1.2591617e-07 2.8273036e-06 -3.2481351e-06 4.3083025e-08 -19.704527 0 Loop time of 13.1402 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7030690271 -19.7045272115 -19.7045272115 Force two-norm initial, final = 0.21181 2.08418e-08 Force max component initial, final = 0.204262 1.36283e-08 Final line search alpha, max atom move = 1 1.36283e-08 Iterations, force evaluations = 856 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.753 | 12.753 | 12.753 | 0.0 | 97.05 Neigh | 0.12037 | 0.12037 | 0.12037 | 0.0 | 0.92 Comm | 0.076005 | 0.076005 | 0.076005 | 0.0 | 0.58 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.01 Other | | 0.1894 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134777 ave 134777 max 134777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134777 Ave neighs/atom = 1161.87 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1918546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918546 -19.687481 -19.687481 20.149635 5.2932575 -3.0745576 58.230206 -19.687481 0 1918600 -19.689375 -19.689375 0.11247769 0.18250694 0.26326963 -0.10834349 -19.689375 0 1918700 -19.68944 -19.68944 -0.080083786 -0.032646114 -0.087571833 -0.12003341 -19.68944 0 1918800 -19.68944 -19.68944 -0.011013982 -0.065271122 -0.0056943786 0.037923555 -19.68944 0 1918900 -19.68944 -19.68944 -0.0070116995 -0.0058571041 -0.0092585287 -0.0059194658 -19.68944 0 1919000 -19.68944 -19.68944 0.003243462 -0.0024272102 0.010076776 0.0020808205 -19.68944 0 1919100 -19.68944 -19.68944 -0.0045949509 -0.0084816463 -0.0013560338 -0.0039471727 -19.68944 0 1919200 -19.68944 -19.68944 0.0017117104 0.00033413512 0.0032912047 0.0015097914 -19.68944 0 1919269 -19.68944 -19.68944 -9.1755211e-05 -3.9485614e-05 6.2707058e-05 -0.00029848708 -19.68944 0 Loop time of 11.0652 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6874809056 -19.6894402503 -19.6894402503 Force two-norm initial, final = 0.250054 1.76064e-06 Force max component initial, final = 0.244303 1.25217e-06 Final line search alpha, max atom move = 0.5 6.26085e-07 Iterations, force evaluations = 723 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.748 | 10.748 | 10.748 | 0.0 | 97.13 Neigh | 0.093586 | 0.093586 | 0.093586 | 0.0 | 0.85 Comm | 0.063738 | 0.063738 | 0.063738 | 0.0 | 0.58 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.01 Other | | 0.1592 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134727 ave 134727 max 134727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134727 Ave neighs/atom = 1161.44 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 : 1919269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919269 -19.671883 -19.671883 20.974078 2.7272471 -1.6202485 61.815234 -19.671883 0 1919300 -19.673795 -19.673795 0.64298225 0.38238891 0.38376472 1.1627931 -19.673795 0 1919400 -19.674005 -19.674005 0.15249386 -0.042504126 0.25317589 0.24680983 -19.674005 0 1919500 -19.674011 -19.674011 0.13981543 0.29147821 0.21235487 -0.084386801 -19.674011 0 1919600 -19.674012 -19.674012 0.13057609 0.055174736 0.058539101 0.27801444 -19.674012 0 1919700 -19.674012 -19.674012 -0.066351614 -0.09086014 -0.13229647 0.024101768 -19.674012 0 1919800 -19.674012 -19.674012 0.0018199035 -0.024101316 0.013729237 0.01583179 -19.674012 0 1919900 -19.674012 -19.674012 0.033055179 0.053195495 0.020547286 0.025422756 -19.674012 0 1920000 -19.674013 -19.674013 7.6262679e-05 -0.0032780502 0.0028762108 0.00063062743 -19.674013 0 1920100 -19.674013 -19.674013 0.00082028337 0.0007477877 0.0011052297 0.00060783272 -19.674013 0 1920200 -19.674013 -19.674013 -5.7334665e-06 -6.1803143e-06 -3.314008e-06 -7.7060771e-06 -19.674013 0 1920300 -19.674013 -19.674013 4.45387e-08 2.7450677e-08 2.8265528e-08 7.7899895e-08 -19.674013 0 1920326 -19.674013 -19.674013 8.5935612e-11 3.2981429e-09 -2.7869932e-09 -2.5334282e-10 -19.674013 0 Loop time of 16.1489 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6718832953 -19.6740125176 -19.6740125176 Force two-norm initial, final = 0.264363 1.15103e-10 Force max component initial, final = 0.259487 2.79433e-11 Final line search alpha, max atom move = 0.5 1.39716e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.706 | 15.706 | 15.706 | 0.0 | 97.26 Neigh | 0.11639 | 0.11639 | 0.11639 | 0.0 | 0.72 Comm | 0.092118 | 0.092118 | 0.092118 | 0.0 | 0.57 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.0011978 | 0.0011978 | 0.0011978 | 0.0 | 0.01 Other | | 0.2327 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134655 ave 134655 max 134655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134655 Ave neighs/atom = 1160.82 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 : 1920326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920326 -19.657304 -19.657304 20.175332 0.60427344 -0.71862798 60.64035 -19.657304 0 1920400 -19.659271 -19.659271 -0.82854088 0.21664357 -1.250802 -1.4514642 -19.659271 0 1920500 -19.659311 -19.659311 0.037583419 0.11459931 0.53479607 -0.53664513 -19.659311 0 1920600 -19.659315 -19.659315 0.13095196 0.30472193 0.038840733 0.049293219 -19.659315 0 1920700 -19.659316 -19.659316 -0.026414055 -0.010330417 -0.062368175 -0.0065435743 -19.659316 0 1920800 -19.659316 -19.659316 -0.00056232994 -0.0060545319 0.0017213403 0.0026462017 -19.659316 0 1920900 -19.659316 -19.659316 0.0015213482 0.0053286849 0.0027952557 -0.0035598959 -19.659316 0 1921000 -19.659316 -19.659316 -0.00011700861 -0.00016113858 -0.00020455059 1.4663341e-05 -19.659316 0 1921046 -19.659316 -19.659316 -3.4159403e-07 -1.9477715e-05 1.5183426e-06 1.693459e-05 -19.659316 0 Loop time of 11.0485 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6573035422 -19.659315549 -19.659315549 Force two-norm initial, final = 0.259058 4.258e-07 Force max component initial, final = 0.254707 9.59325e-08 Final line search alpha, max atom move = 0.5 4.79662e-08 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.701 | 10.701 | 10.701 | 0.0 | 96.85 Neigh | 0.12236 | 0.12236 | 0.12236 | 0.0 | 1.11 Comm | 0.065225 | 0.065225 | 0.065225 | 0.0 | 0.59 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.00 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.01 Other | | 0.1591 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134532 ave 134532 max 134532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134532 Ave neighs/atom = 1159.76 Neighbor list builds = 63 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1921046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921046 -19.644225 -19.644225 18.469891 -0.8761465 -0.16703259 56.452851 -19.644225 0 1921100 -19.645884 -19.645884 2.5146914 10.683194 -4.9885136 1.8493943 -19.645884 0 1921200 -19.645954 -19.645954 0.00056953771 0.016689063 0.049934283 -0.064914733 -19.645954 0 1921300 -19.645955 -19.645955 -0.018912968 -0.0065557712 0.003167421 -0.053350553 -19.645955 0 1921400 -19.645955 -19.645955 -0.026248649 -0.029706543 -0.031513608 -0.017525794 -19.645955 0 1921500 -19.645955 -19.645955 0.0011386324 0.0011557981 0.00081671341 0.0014433857 -19.645955 0 1921553 -19.645955 -19.645955 0.0010128617 0.00055926215 0.0013633231 0.0011159999 -19.645955 0 Loop time of 7.7821 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6442250052 -19.6459548487 -19.6459548487 Force two-norm initial, final = 0.241194 7.81281e-06 Force max component initial, final = 0.23726 5.73268e-06 Final line search alpha, max atom move = 1 5.73268e-06 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.519 | 7.519 | 7.519 | 0.0 | 96.62 Neigh | 0.10323 | 0.10323 | 0.10323 | 0.0 | 1.33 Comm | 0.046807 | 0.046807 | 0.046807 | 0.0 | 0.60 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00054359 | 0.00054359 | 0.00054359 | 0.0 | 0.01 Other | | 0.1123 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134383 ave 134383 max 134383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134383 Ave neighs/atom = 1158.47 Neighbor list builds = 53 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1921553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921553 -19.63282 -19.63282 16.292344 -1.8083067 0.1363015 50.549038 -19.63282 0 1921600 -19.634136 -19.634136 -2.5864639 -8.0282462 -1.4555163 1.7243708 -19.634136 0 1921700 -19.634206 -19.634206 -0.039477642 0.47547243 -0.13691007 -0.45699529 -19.634206 0 1921800 -19.634207 -19.634207 0.055587098 0.15103342 -0.037778731 0.053506599 -19.634207 0 1921900 -19.634207 -19.634207 0.0011412219 0.037360478 -0.11332274 0.079385926 -19.634207 0 1922000 -19.634208 -19.634208 -0.015753794 -0.026412013 -0.013877085 -0.0069722855 -19.634208 0 1922100 -19.634208 -19.634208 0.0005757736 0.0013691764 0.001959001 -0.0016008566 -19.634208 0 1922200 -19.634208 -19.634208 0.00082520162 -0.00045743384 -0.0006482048 0.0035812435 -19.634208 0 1922300 -19.634208 -19.634208 0.0004093703 0.0006468807 0.00067117959 -8.9949396e-05 -19.634208 0 1922400 -19.634208 -19.634208 0.00084705983 0.00092312148 0.00090718152 0.00071087648 -19.634208 0 1922500 -19.634208 -19.634208 0.00032657052 0.00024496493 0.00024782114 0.00048692548 -19.634208 0 1922600 -19.634208 -19.634208 0.0001584386 3.1139085e-05 2.5042408e-05 0.00041913432 -19.634208 0 1922610 -19.634208 -19.634208 -2.8641127e-08 3.448665e-06 -3.6289033e-06 9.4314973e-08 -19.634208 0 Loop time of 16.1084 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6328198856 -19.6342078767 -19.6342078767 Force two-norm initial, final = 0.216109 1.17761e-07 Force max component initial, final = 0.212568 2.66211e-08 Final line search alpha, max atom move = 0.5 1.33106e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.669 | 15.669 | 15.669 | 0.0 | 97.27 Neigh | 0.11266 | 0.11266 | 0.11266 | 0.0 | 0.70 Comm | 0.092012 | 0.092012 | 0.092012 | 0.0 | 0.57 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.01 Other | | 0.233 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134334 ave 134334 max 134334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134334 Ave neighs/atom = 1158.05 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1922610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922610 -19.623104 -19.623104 13.92446 -2.2911687 0.26145624 43.803091 -19.623104 0 1922700 -19.624134 -19.624134 -0.48503672 -0.12899276 -0.80586261 -0.52025478 -19.624134 0 1922800 -19.624155 -19.624155 0.01131659 0.068076161 -0.0026766508 -0.03144974 -19.624155 0 1922900 -19.624155 -19.624155 -0.0017316093 0.0017876817 -0.0083397201 0.0013572106 -19.624155 0 1923000 -19.624155 -19.624155 -0.00035491012 0.003344195 -0.00077785707 -0.0036310683 -19.624155 0 1923100 -19.624155 -19.624155 0.00042235313 0.00064026696 0.00090900475 -0.00028221231 -19.624155 0 1923152 -19.624155 -19.624155 7.8572213e-05 9.9668663e-05 5.2957346e-05 8.3090629e-05 -19.624155 0 Loop time of 8.34286 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6231040936 -19.624155473 -19.624155473 Force two-norm initial, final = 0.187438 6.69034e-07 Force max component initial, final = 0.184297 4.19566e-07 Final line search alpha, max atom move = 1 4.19566e-07 Iterations, force evaluations = 542 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0838 | 8.0838 | 8.0838 | 0.0 | 96.89 Neigh | 0.088784 | 0.088784 | 0.088784 | 0.0 | 1.06 Comm | 0.049076 | 0.049076 | 0.049076 | 0.0 | 0.59 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.01 Other | | 0.1205 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134310 ave 134310 max 134310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134310 Ave neighs/atom = 1157.84 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 : 1923152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923152 -19.615023 -19.615023 11.574196 -2.4001027 0.28511203 36.837579 -19.615023 0 1923200 -19.615741 -19.615741 0.10793877 0.055731371 0.089192153 0.17889278 -19.615741 0 1923300 -19.615776 -19.615776 -0.04724321 -0.17883741 0.12032589 -0.083218118 -19.615776 0 1923400 -19.615776 -19.615776 -0.0018275467 -0.0012893656 -0.00099714385 -0.0031961307 -19.615776 0 1923500 -19.615776 -19.615776 -0.00012547273 0.00021251165 -0.00061852574 2.9595894e-05 -19.615776 0 1923600 -19.615776 -19.615776 8.6403375e-05 -3.2935059e-05 0.00023831182 5.3833364e-05 -19.615776 0 1923700 -19.615776 -19.615776 2.4151193e-05 -2.3669546e-06 1.2510703e-05 6.2309829e-05 -19.615776 0 1923763 -19.615776 -19.615776 -6.6993609e-05 -2.7089935e-05 -0.00012890953 -4.4981364e-05 -19.615776 0 Loop time of 9.35165 on 1 procs for 611 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6150227248 -19.6157759047 -19.6157759047 Force two-norm initial, final = 0.157778 6.10017e-07 Force max component initial, final = 0.155063 5.42821e-07 Final line search alpha, max atom move = 1 5.42821e-07 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0769 | 9.0769 | 9.0769 | 0.0 | 97.06 Neigh | 0.084963 | 0.084963 | 0.084963 | 0.0 | 0.91 Comm | 0.05432 | 0.05432 | 0.05432 | 0.0 | 0.58 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.00 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.01 Other | | 0.1346 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134266 ave 134266 max 134266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134266 Ave neighs/atom = 1157.47 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 : 1923763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923763 -19.608499 -19.608499 9.3173433 -2.2473703 0.27367123 29.925729 -19.608499 0 1923800 -19.608962 -19.608962 0.93753819 3.109176 -0.096939565 -0.19962191 -19.608962 0 1923900 -19.609001 -19.609001 0.01112577 -0.057569798 0.014740113 0.076206997 -19.609001 0 1924000 -19.609003 -19.609003 0.20771767 0.14102395 0.31341786 0.16871118 -19.609003 0 1924100 -19.609003 -19.609003 -0.11015202 -0.13040836 -0.087060453 -0.11298724 -19.609003 0 1924200 -19.609004 -19.609004 -0.013243183 -0.0053305064 -0.021765249 -0.012633794 -19.609004 0 1924300 -19.609004 -19.609004 -0.0024153477 0.00024031622 -0.0035142543 -0.003972105 -19.609004 0 1924400 -19.609004 -19.609004 -4.1399631e-05 -0.0007150358 0.0012876727 -0.00069683576 -19.609004 0 1924500 -19.609004 -19.609004 -1.9985867e-05 -0.00011973935 -0.00014842578 0.00020820753 -19.609004 0 1924600 -19.609004 -19.609004 1.4069659e-05 -2.917651e-05 -0.00021736514 0.00028875063 -19.609004 0 1924641 -19.609004 -19.609004 -7.2905865e-06 -1.5169636e-05 -6.7024214e-06 2.97659e-10 -19.609004 0 Loop time of 13.3735 on 1 procs for 878 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6084989417 -19.6090042657 -19.6090042657 Force two-norm initial, final = 0.128287 1.06617e-07 Force max component initial, final = 0.126019 6.39035e-08 Final line search alpha, max atom move = 0.5 3.19517e-08 Iterations, force evaluations = 878 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.022 | 13.022 | 13.022 | 0.0 | 97.37 Neigh | 0.081262 | 0.081262 | 0.081262 | 0.0 | 0.61 Comm | 0.075864 | 0.075864 | 0.075864 | 0.0 | 0.57 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.00 Modify | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.01 Other | | 0.1928 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134258 ave 134258 max 134258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134258 Ave neighs/atom = 1157.4 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1924641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924641 -19.603455 -19.603455 7.2063436 -1.885976 0.23027696 23.27473 -19.603455 0 1924700 -19.60375 -19.60375 0.092610282 0.080404024 0.10108608 0.096340745 -19.60375 0 1924800 -19.603765 -19.603765 -0.076406352 -0.14007181 0.024581876 -0.11372913 -19.603765 0 1924900 -19.603766 -19.603766 -0.13226829 -0.01327698 -0.28168684 -0.10184106 -19.603766 0 1925000 -19.603766 -19.603766 -0.0054129293 -0.0047357409 -0.0032985184 -0.0082045285 -19.603766 0 1925100 -19.603766 -19.603766 -0.0019526968 0.0057510756 -0.00084574621 -0.01076342 -19.603766 0 1925200 -19.603766 -19.603766 -3.6835636e-05 -0.0080118574 0.0044931571 0.0034081933 -19.603766 0 1925300 -19.603766 -19.603766 0.00062191429 0.00065233678 0.00086269487 0.00035071121 -19.603766 0 1925400 -19.603766 -19.603766 0.00011013641 0.00010386594 5.1070119e-05 0.00017547318 -19.603766 0 1925500 -19.603766 -19.603766 8.2531571e-06 1.0786369e-06 1.7864674e-05 5.8161603e-06 -19.603766 0 1925600 -19.603766 -19.603766 6.0851612e-05 1.7329159e-05 2.9813895e-05 0.00013541178 -19.603766 0 1925700 -19.603766 -19.603766 1.2637455e-05 1.2299916e-05 1.3456417e-05 1.2156033e-05 -19.603766 0 1925728 -19.603766 -19.603766 -1.0910277e-06 -8.868945e-07 -1.1792197e-06 -1.206969e-06 -19.603766 0 Loop time of 16.4819 on 1 procs for 1087 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 = -19.603454938 -19.6037658447 -19.6037658447 Force two-norm initial, final = 0.099835 1.09868e-08 Force max component initial, final = 0.0980437 5.08432e-09 Final line search alpha, max atom move = 0.5 2.54216e-09 Iterations, force evaluations = 1087 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.108 | 16.108 | 16.108 | 0.0 | 97.73 Neigh | 0.04323 | 0.04323 | 0.04323 | 0.0 | 0.26 Comm | 0.090338 | 0.090338 | 0.090338 | 0.0 | 0.55 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0011349 | 0.0011349 | 0.0011349 | 0.0 | 0.01 Other | | 0.2391 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134285 ave 134285 max 134285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134285 Ave neighs/atom = 1157.63 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 : 1925728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925728 -19.599823 -19.599823 5.1447879 -1.4483424 0.13889999 16.743806 -19.599823 0 1925800 -19.599985 -19.599985 -0.051019041 -0.075761946 -0.022119857 -0.055175319 -19.599985 0 1925900 -19.599988 -19.599988 0.046704788 0.030406377 0.047932293 0.061775694 -19.599988 0 1926000 -19.599989 -19.599989 -0.044342743 0.028398237 -0.021339647 -0.14008682 -19.599989 0 1926100 -19.599989 -19.599989 -0.0046072468 -0.013753875 0.0022536779 -0.0023215432 -19.599989 0 1926200 -19.599989 -19.599989 -0.00059782539 -0.00014962917 0.00061642164 -0.0022602686 -19.599989 0 1926300 -19.599989 -19.599989 -0.00050428505 0.00068343013 -0.0025928102 0.00039652489 -19.599989 0 1926400 -19.599989 -19.599989 -2.7196668e-05 -0.00013256955 2.5463265e-05 2.5516281e-05 -19.599989 0 1926434 -19.599989 -19.599989 1.3666353e-08 -1.6584151e-06 1.3026878e-06 3.9672643e-07 -19.599989 0 Loop time of 10.7293 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5998228348 -19.5999894165 -19.5999894165 Force two-norm initial, final = 0.0718801 9.41602e-08 Force max component initial, final = 0.0705512 2.48951e-08 Final line search alpha, max atom move = 0.5 1.24476e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.455 | 10.455 | 10.455 | 0.0 | 97.44 Neigh | 0.057868 | 0.057868 | 0.057868 | 0.0 | 0.54 Comm | 0.060254 | 0.060254 | 0.060254 | 0.0 | 0.56 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.00 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.01 Other | | 0.1557 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134257 ave 134257 max 134257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134257 Ave neighs/atom = 1157.39 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1926434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926434 -19.597547 -19.597547 3.2102565 -0.93481264 0.10533334 10.460249 -19.597547 0 1926500 -19.597614 -19.597614 -0.36808418 -0.46676548 -0.64682161 0.009334555 -19.597614 0 1926600 -19.597616 -19.597616 -0.10359762 0.065734468 -0.049779485 -0.32674785 -19.597616 0 1926700 -19.597617 -19.597617 0.14236716 0.04089087 0.17219245 0.21401816 -19.597617 0 1926800 -19.597617 -19.597617 -0.0021481479 -0.015536693 0.01895964 -0.0098673905 -19.597617 0 1926900 -19.597617 -19.597617 -1.2859794e-05 0.00063278037 -0.0049647622 0.0042934024 -19.597617 0 1927000 -19.597617 -19.597617 0.0075993654 -0.033392892 0.011504901 0.044686088 -19.597617 0 1927100 -19.597617 -19.597617 -0.00067754626 -0.0017497647 -0.00029399466 1.1120607e-05 -19.597617 0 1927200 -19.597617 -19.597617 -7.4153775e-05 -0.0022671048 0.00019595234 0.0018486911 -19.597617 0 1927300 -19.597617 -19.597617 -7.9443129e-05 -0.00023435103 -0.00016152384 0.00015754548 -19.597617 0 1927357 -19.597617 -19.597617 2.7097418e-05 1.9560861e-05 7.4670596e-05 -1.2939204e-05 -19.597617 0 Loop time of 13.9854 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.597547227 -19.5976173005 -19.5976173005 Force two-norm initial, final = 0.0449606 3.72846e-07 Force max component initial, final = 0.0440835 3.14726e-07 Final line search alpha, max atom move = 1 3.14726e-07 Iterations, force evaluations = 923 1843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.685 | 13.685 | 13.685 | 0.0 | 97.85 Neigh | 0.019847 | 0.019847 | 0.019847 | 0.0 | 0.14 Comm | 0.075799 | 0.075799 | 0.075799 | 0.0 | 0.54 Output | 0.00027061 | 0.00027061 | 0.00027061 | 0.0 | 0.00 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.01 Other | | 0.2034 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134273 ave 134273 max 134273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134273 Ave neighs/atom = 1157.53 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 : 1927357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927357 -19.596594 -19.596594 1.348916 -0.409075 0.025406586 4.4304165 -19.596594 0 1927400 -19.596611 -19.596611 0.11206223 -0.055571138 0.24239704 0.14936078 -19.596611 0 1927500 -19.596611 -19.596611 0.22791681 0.29383985 0.2118012 0.17810938 -19.596611 0 1927600 -19.596612 -19.596612 0.012916298 -0.013761435 -0.040085409 0.092595739 -19.596612 0 1927700 -19.596612 -19.596612 0.042978692 0.018435088 0.062888175 0.047612812 -19.596612 0 1927800 -19.596612 -19.596612 0.005755003 -0.0046635299 0.0027284414 0.019200097 -19.596612 0 1927900 -19.596612 -19.596612 0.0077869737 0.010184775 -0.00010057941 0.013276725 -19.596612 0 1928000 -19.596612 -19.596612 0.010284354 0.02066308 0.00011375916 0.010076223 -19.596612 0 1928100 -19.596612 -19.596612 0.0014613184 0.0014828724 0.0014917199 0.0014093628 -19.596612 0 1928153 -19.596612 -19.596612 -8.8727871e-05 0.00015214018 0.000147076 -0.0005653998 -19.596612 0 Loop time of 12.0571 on 1 procs for 796 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5965943352 -19.5966122577 -19.5966122577 Force two-norm initial, final = 0.0191669 2.64747e-06 Force max component initial, final = 0.0186738 2.38311e-06 Final line search alpha, max atom move = 1 2.38311e-06 Iterations, force evaluations = 796 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.8 | 11.8 | 11.8 | 0.0 | 97.87 Neigh | 0.015365 | 0.015365 | 0.015365 | 0.0 | 0.13 Comm | 0.065318 | 0.065318 | 0.065318 | 0.0 | 0.54 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.01 Other | | 0.1752 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134253 ave 134253 max 134253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134253 Ave neighs/atom = 1157.35 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 : 1928153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928153 -19.59695 -19.59695 -0.43201508 0.17337857 -0.017697133 -1.4517267 -19.59695 0 1928200 -19.596957 -19.596957 -0.010719112 0.028784995 -0.077506313 0.016563984 -19.596957 0 1928300 -19.596958 -19.596958 -0.031161558 -0.053990687 -0.0018268083 -0.037667179 -19.596958 0 1928400 -19.596958 -19.596958 -0.015143306 -0.030430559 -0.0075139715 -0.0074853871 -19.596958 0 1928500 -19.596958 -19.596958 -0.011114739 -0.042283692 -0.023876839 0.032816316 -19.596958 0 1928600 -19.596958 -19.596958 3.4521353e-05 -0.00014947721 -0.00023898647 0.00049202774 -19.596958 0 1928700 -19.596958 -19.596958 -2.8667808e-05 -5.9818019e-05 -2.3461614e-05 -2.7237915e-06 -19.596958 0 1928800 -19.596958 -19.596958 -5.3337268e-07 -1.2493289e-06 3.5105577e-08 -3.8589475e-07 -19.596958 0 1928850 -19.596958 -19.596958 1.3756145e-08 -2.8984962e-07 5.5429548e-07 -2.2317743e-07 -19.596958 0 Loop time of 10.5341 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5969501871 -19.5969579304 -19.5969579304 Force two-norm initial, final = 0.00666999 3.31708e-09 Force max component initial, final = 0.00611921 2.33639e-09 Final line search alpha, max atom move = 1 2.33639e-09 Iterations, force evaluations = 697 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.316 | 10.316 | 10.316 | 0.0 | 97.93 Neigh | 0.007709 | 0.007709 | 0.007709 | 0.0 | 0.07 Comm | 0.056715 | 0.056715 | 0.056715 | 0.0 | 0.54 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.00 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.01 Other | | 0.1529 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134285 ave 134285 max 134285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134285 Ave neighs/atom = 1157.63 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 : 1928850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928850 -19.598622 -19.598622 -2.2043846 0.66449183 -0.095780654 -7.181865 -19.598622 0 1928900 -19.598658 -19.598658 -0.072057279 0.076253525 -0.33936658 0.04694122 -19.598658 0 1929000 -19.598659 -19.598659 -0.021086371 0.17406273 -0.15998391 -0.077337928 -19.598659 0 1929100 -19.598659 -19.598659 0.050018262 0.11935349 0.036480413 -0.0057791174 -19.598659 0 1929200 -19.59866 -19.59866 -0.0076201683 0.10475601 -0.10531905 -0.022297463 -19.59866 0 1929300 -19.59866 -19.59866 0.0076953138 0.013061922 0.005316951 0.0047070687 -19.59866 0 1929400 -19.59866 -19.59866 0.00024352208 0.0025476846 -0.00044593518 -0.0013711832 -19.59866 0 1929500 -19.59866 -19.59866 -1.0607014e-05 1.0685798e-06 -1.0833472e-05 -2.2056149e-05 -19.59866 0 1929556 -19.59866 -19.59866 -1.1310895e-09 -3.0613192e-08 3.1833613e-08 -4.613689e-09 -19.59866 0 Loop time of 10.6994 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5986217918 -19.5986598298 -19.5986598298 Force two-norm initial, final = 0.0309163 3.72981e-09 Force max component initial, final = 0.0302719 9.04216e-10 Final line search alpha, max atom move = 0.5 4.52108e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.469 | 10.469 | 10.469 | 0.0 | 97.85 Neigh | 0.015368 | 0.015368 | 0.015368 | 0.0 | 0.14 Comm | 0.058178 | 0.058178 | 0.058178 | 0.0 | 0.54 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.01 Other | | 0.1558 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134272 ave 134272 max 134272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134272 Ave neighs/atom = 1157.52 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 : 1929556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929556 -19.601636 -19.601636 -3.9692808 1.1108177 -0.18502225 -12.833638 -19.601636 0 1929600 -19.601738 -19.601738 -0.24265728 -0.011962065 -0.23914029 -0.47686947 -19.601738 0 1929700 -19.601742 -19.601742 -0.11866174 0.027522493 0.079336393 -0.46284411 -19.601742 0 1929800 -19.601743 -19.601743 -0.097779164 -0.080454612 0.11158304 -0.32446592 -19.601743 0 1929900 -19.601744 -19.601744 -0.17215313 -0.2096499 -0.12168253 -0.18512696 -19.601744 0 1930000 -19.601745 -19.601745 0.0011980863 0.0036484003 -0.0022978901 0.0022437486 -19.601745 0 1930100 -19.601745 -19.601745 0.0058029205 -0.00219682 0.024107182 -0.0045016001 -19.601745 0 1930200 -19.601745 -19.601745 0.0012765805 0.00095959299 0.0016792195 0.0011909289 -19.601745 0 1930262 -19.601745 -19.601745 8.8644075e-09 3.7269858e-07 -1.0102384e-07 -2.4508152e-07 -19.601745 0 Loop time of 10.713 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6016361833 -19.6017449158 -19.6017449158 Force two-norm initial, final = 0.0551069 4.74529e-08 Force max component initial, final = 0.0540897 9.14905e-09 Final line search alpha, max atom move = 0.5 4.57452e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.447 | 10.447 | 10.447 | 0.0 | 97.52 Neigh | 0.050086 | 0.050086 | 0.050086 | 0.0 | 0.47 Comm | 0.059829 | 0.059829 | 0.059829 | 0.0 | 0.56 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.00 Modify | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.01 Other | | 0.1552 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134244 ave 134244 max 134244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134244 Ave neighs/atom = 1157.28 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 : 1930262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930262 -19.606041 -19.606041 -5.6614229 1.520275 -0.21510676 -18.289437 -19.606041 0 1930300 -19.60624 -19.60624 0.11181635 0.25043505 -0.01105201 0.096066013 -19.60624 0 1930400 -19.60626 -19.60626 -0.3659942 -0.46459901 -0.26982386 -0.36355973 -19.60626 0 1930500 -19.60626 -19.60626 -0.011224573 -0.012421552 0.031114339 -0.052366507 -19.60626 0 1930600 -19.60626 -19.60626 -0.016679877 -4.4014498e-05 -0.040497155 -0.0094984625 -19.60626 0 1930700 -19.60626 -19.60626 0.0031216349 0.0030831683 0.0059964932 0.00028524312 -19.60626 0 1930800 -19.60626 -19.60626 -0.00055487389 -0.00086053476 0.0017776467 -0.0025817336 -19.60626 0 1930900 -19.60626 -19.60626 0.0039144382 0.0047877135 0.0039639594 0.0029916416 -19.60626 0 1931000 -19.60626 -19.60626 0.00099960779 0.0014845155 -0.00046104748 0.0019753554 -19.60626 0 1931071 -19.60626 -19.60626 -2.2239537e-05 0.00013062503 -0.00041765489 0.00022031125 -19.60626 0 Loop time of 12.3119 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6060406741 -19.60626036 -19.60626036 Force two-norm initial, final = 0.0784796 2.22563e-06 Force max component initial, final = 0.0770718 1.75964e-06 Final line search alpha, max atom move = 1 1.75964e-06 Iterations, force evaluations = 809 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.997 | 11.997 | 11.997 | 0.0 | 97.44 Neigh | 0.066374 | 0.066374 | 0.066374 | 0.0 | 0.54 Comm | 0.069208 | 0.069208 | 0.069208 | 0.0 | 0.56 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.00 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.01 Other | | 0.1784 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134269 ave 134269 max 134269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134269 Ave neighs/atom = 1157.49 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 : 1931071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931071 -19.611899 -19.611899 -7.3994075 1.8005314 -0.2678888 -23.730865 -19.611899 0 1931100 -19.612234 -19.612234 -2.6315045 -2.5193853 -1.4304087 -3.9447194 -19.612234 0 1931200 -19.612258 -19.612258 -0.77536622 -1.8819902 -0.92974928 0.48564083 -19.612258 0 1931300 -19.612268 -19.612268 -0.21443034 -0.51739263 -0.15957887 0.033680473 -19.612268 0 1931400 -19.61227 -19.61227 -0.084884581 -0.060308942 -0.069396206 -0.12494859 -19.61227 0 1931500 -19.612272 -19.612272 0.010964794 -0.080103469 -0.0020459464 0.1150438 -19.612272 0 1931600 -19.612272 -19.612272 -0.00024343047 -0.0096377348 -0.021339729 0.030247172 -19.612272 0 1931700 -19.612272 -19.612272 -0.0017929867 -0.0066162103 -0.0099926643 0.011229915 -19.612272 0 1931800 -19.612272 -19.612272 -0.0067440947 -0.00021029502 0.0026368145 -0.022658804 -19.612272 0 1931900 -19.612272 -19.612272 -0.00025421597 -8.2013328e-05 -0.00078164363 0.00010100903 -19.612272 0 1932000 -19.612272 -19.612272 -5.9614286e-05 -0.00010621764 -8.0377116e-05 7.7518933e-06 -19.612272 0 1932049 -19.612272 -19.612272 3.5509161e-06 3.307808e-06 3.2708487e-06 4.0740914e-06 -19.612272 0 Loop time of 14.9026 on 1 procs for 978 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6118993521 -19.61227197 -19.61227197 Force two-norm initial, final = 0.101745 3.43632e-08 Force max component initial, final = 0.099979 1.71642e-08 Final line search alpha, max atom move = 1 1.71642e-08 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.537 | 14.537 | 14.537 | 0.0 | 97.55 Neigh | 0.065516 | 0.065516 | 0.065516 | 0.0 | 0.44 Comm | 0.082994 | 0.082994 | 0.082994 | 0.0 | 0.56 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.01 Other | | 0.2157 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134346 ave 134346 max 134346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134346 Ave neighs/atom = 1158.16 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1932049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932049 -19.619288 -19.619288 -9.1225083 1.9483023 -0.29595403 -29.019873 -19.619288 0 1932100 -19.619811 -19.619811 0.036650053 0.85559749 -1.4059882 0.66034082 -19.619811 0 1932200 -19.619847 -19.619847 -0.082212937 -0.15071381 -0.027444605 -0.068480394 -19.619847 0 1932300 -19.619855 -19.619855 0.0031459404 -0.0061685442 0.0059623157 0.0096440496 -19.619855 0 1932400 -19.619855 -19.619855 -0.0010004105 0.00084403657 -0.0012224462 -0.0026228218 -19.619855 0 1932500 -19.619855 -19.619855 -9.5024404e-05 0.00025050109 -0.00087824069 0.00034266639 -19.619855 0 1932600 -19.619855 -19.619855 0.0017022123 0.0019054442 -5.0121375e-05 0.003251314 -19.619855 0 1932700 -19.619855 -19.619855 4.1550906e-05 8.8824101e-05 4.0934922e-05 -5.1063036e-06 -19.619855 0 1932732 -19.619855 -19.619855 2.6689348e-05 4.7643261e-05 -4.2575954e-06 3.6682378e-05 -19.619855 0 Loop time of 10.4925 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6192876108 -19.619854728 -19.619854728 Force two-norm initial, final = 0.124328 2.62359e-07 Force max component initial, final = 0.122225 2.00581e-07 Final line search alpha, max atom move = 1 2.00581e-07 Iterations, force evaluations = 683 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.123 | 10.123 | 10.123 | 0.0 | 96.48 Neigh | 0.15375 | 0.15375 | 0.15375 | 0.0 | 1.47 Comm | 0.064082 | 0.064082 | 0.064082 | 0.0 | 0.61 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.01 Other | | 0.1505 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134403 ave 134403 max 134403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134403 Ave neighs/atom = 1158.65 Neighbor list builds = 80 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1932732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932732 -19.628279 -19.628279 -10.845286 1.938178 -0.28515426 -34.188881 -19.628279 0 1932800 -19.629042 -19.629042 -0.043738868 -1.4245585 0.80867019 0.48467166 -19.629042 0 1932900 -19.629079 -19.629079 0.11208345 0.22531622 -0.0075289992 0.11846313 -19.629079 0 1933000 -19.62908 -19.62908 -0.018365385 -0.13644148 0.029560864 0.051784464 -19.62908 0 1933100 -19.629081 -19.629081 -0.019166832 -0.02027613 -0.030431225 -0.0067931407 -19.629081 0 1933200 -19.629081 -19.629081 -0.006657275 -0.025235414 -0.010895148 0.016158736 -19.629081 0 1933300 -19.629081 -19.629081 0.0020806981 -0.00045071405 -0.0022807705 0.0089735789 -19.629081 0 1933400 -19.629081 -19.629081 0.0090933913 0.009367646 0.0013462739 0.016566254 -19.629081 0 1933500 -19.629081 -19.629081 0.0013849252 0.0015882586 0.0029587083 -0.00039219132 -19.629081 0 1933593 -19.629081 -19.629081 3.1834533e-05 0.00038589904 9.6903154e-05 -0.0003872986 -19.629081 0 Loop time of 13.2053 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6282790864 -19.6290810175 -19.6290810175 Force two-norm initial, final = 0.146355 2.42954e-06 Force max component initial, final = 0.143943 1.63062e-06 Final line search alpha, max atom move = 1 1.63062e-06 Iterations, force evaluations = 861 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.762 | 12.762 | 12.762 | 0.0 | 96.65 Neigh | 0.17247 | 0.17247 | 0.17247 | 0.0 | 1.31 Comm | 0.079467 | 0.079467 | 0.079467 | 0.0 | 0.60 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.01 Other | | 0.1899 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134404 ave 134404 max 134404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134404 Ave neighs/atom = 1158.66 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1933593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933593 -19.638929 -19.638929 -12.60169 1.604016 -0.24380865 -39.165277 -19.638929 0 1933600 -19.639637 -19.639637 -0.88375084 -1.521411 -1.5961205 0.46627895 -19.639637 0 1933700 -19.639988 -19.639988 0.081497395 0.71138442 -1.5551995 1.0883073 -19.639988 0 1933800 -19.639999 -19.639999 0.082161804 0.097582625 0.071940396 0.076962392 -19.639999 0 1933900 -19.64 -19.64 -0.048416359 -0.056737534 -0.04077699 -0.047734552 -19.64 0 1934000 -19.64 -19.64 0.005851235 8.8946414e-05 0.022776875 -0.0053121166 -19.64 0 1934100 -19.64 -19.64 -0.0004783357 -0.0036615722 -0.010476515 0.01270308 -19.64 0 1934200 -19.64 -19.64 -0.011546532 0.0042279692 -0.019200923 -0.019666642 -19.64 0 1934300 -19.64 -19.64 -0.00015715297 0.001654509 0.0016665444 -0.0037925123 -19.64 0 1934400 -19.64 -19.64 9.7561799e-05 3.4772564e-05 0.00020239137 5.5521465e-05 -19.64 0 1934500 -19.64 -19.64 -1.7937469e-05 -0.00020838185 5.9807723e-06 0.00014858867 -19.64 0 1934600 -19.64 -19.64 -6.9449114e-06 4.6670929e-07 -1.7852763e-05 -3.4486808e-06 -19.64 0 1934650 -19.64 -19.64 3.8914548e-09 2.4724794e-09 4.17437e-09 5.0275151e-09 -19.64 0 Loop time of 16.1332 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6389285208 -19.6399996264 -19.6399996264 Force two-norm initial, final = 0.167495 2.78838e-09 Force max component initial, final = 0.164823 6.14867e-10 Final line search alpha, max atom move = 0.5 3.07434e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.676 | 15.676 | 15.676 | 0.0 | 97.17 Neigh | 0.1302 | 0.1302 | 0.1302 | 0.0 | 0.81 Comm | 0.092778 | 0.092778 | 0.092778 | 0.0 | 0.58 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.00 Modify | 0.0011797 | 0.0011797 | 0.0011797 | 0.0 | 0.01 Other | | 0.2328 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134432 ave 134432 max 134432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134432 Ave neighs/atom = 1158.9 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1934650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934650 -19.651235 -19.651235 -14.183481 1.0440387 -0.069136841 -43.525345 -19.651235 0 1934700 -19.652518 -19.652518 -0.6404018 0.70396244 -1.4656516 -1.1595163 -19.652518 0 1934800 -19.652586 -19.652586 0.068557596 0.096445003 0.12098196 -0.011754175 -19.652586 0 1934900 -19.652588 -19.652588 0.0032854877 -0.047725135 -0.015487464 0.073069062 -19.652588 0 1935000 -19.652588 -19.652588 0.0094857169 -0.032637655 -0.017982115 0.07907692 -19.652588 0 1935100 -19.652588 -19.652588 0.021041981 0.014015158 0.077689823 -0.028579039 -19.652588 0 1935200 -19.652588 -19.652588 0.003599119 0.0036286029 0.0054022436 0.0017665104 -19.652588 0 1935300 -19.652588 -19.652588 0.00063975686 0.00067458594 0.0012316521 1.3032492e-05 -19.652588 0 1935356 -19.652588 -19.652588 -1.289394e-07 -6.4195885e-07 1.8150426e-07 7.3636392e-08 -19.652588 0 Loop time of 10.8473 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6512348433 -19.6525881357 -19.6525881357 Force two-norm initial, final = 0.186016 1.61137e-07 Force max component initial, final = 0.18308 3.13425e-08 Final line search alpha, max atom move = 0.5 1.56713e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.484 | 10.484 | 10.484 | 0.0 | 96.65 Neigh | 0.14248 | 0.14248 | 0.14248 | 0.0 | 1.31 Comm | 0.064988 | 0.064988 | 0.064988 | 0.0 | 0.60 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.01 Other | | 0.1553 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134519 ave 134519 max 134519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134519 Ave neighs/atom = 1159.65 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 : 1935356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935356 -19.665065 -19.665065 -15.559605 0.12395456 0.22490325 -47.027674 -19.665065 0 1935400 -19.666592 -19.666592 3.4470093 6.1729983 -1.596165 5.7641947 -19.666592 0 1935500 -19.666677 -19.666677 -0.068204734 -0.09377982 -0.038963322 -0.07187106 -19.666677 0 1935600 -19.666678 -19.666678 0.0085968745 0.0066959195 0.010229933 0.0088647708 -19.666678 0 1935700 -19.666679 -19.666679 0.0045885115 0.0071756059 0.0080448673 -0.0014549386 -19.666679 0 1935800 -19.666679 -19.666679 0.0039450336 0.014492889 0.018410975 -0.021068763 -19.666679 0 1935900 -19.666679 -19.666679 -0.0019543086 -0.0047567012 0.0023385522 -0.0034447769 -19.666679 0 1936000 -19.666679 -19.666679 -0.0011389654 -0.0013893418 -0.0060158119 0.0039882575 -19.666679 0 1936100 -19.666679 -19.666679 -0.002133146 -0.001881978 -0.0019426887 -0.0025747714 -19.666679 0 1936200 -19.666679 -19.666679 -0.00018527289 0.00052748231 0.0005256007 -0.0016089017 -19.666679 0 1936300 -19.666679 -19.666679 0.00016292322 0.00024887325 0.00026077071 -2.08743e-05 -19.666679 0 1936400 -19.666679 -19.666679 0.00011109569 7.915301e-05 7.8766805e-05 0.00017536726 -19.666679 0 1936486 -19.666679 -19.666679 -2.8468875e-06 2.0233288e-06 -1.1392938e-05 8.2894699e-07 -19.666679 0 Loop time of 17.2954 on 1 procs for 1130 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6650648543 -19.6666785518 -19.6666785518 Force two-norm initial, final = 0.2009 5.89793e-08 Force max component initial, final = 0.197703 4.78704e-08 Final line search alpha, max atom move = 1 4.78704e-08 Iterations, force evaluations = 1130 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.819 | 16.819 | 16.819 | 0.0 | 97.24 Neigh | 0.12797 | 0.12797 | 0.12797 | 0.0 | 0.74 Comm | 0.098371 | 0.098371 | 0.098371 | 0.0 | 0.57 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0012298 | 0.0012298 | 0.0012298 | 0.0 | 0.01 Other | | 0.2489 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134637 ave 134637 max 134637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134637 Ave neighs/atom = 1160.66 Neighbor list builds = 67 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1936486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936486 -19.680059 -19.680059 -16.464966 -1.2671635 0.81479795 -48.942531 -19.680059 0 1936500 -19.681491 -19.681491 1.884423 -0.66465621 -0.14560687 6.4635319 -19.681491 0 1936600 -19.681835 -19.681835 0.027531434 0.0031323788 0.20625391 -0.12679198 -19.681835 0 1936700 -19.681844 -19.681844 0.016833638 0.021708527 0.020365793 0.0084265936 -19.681844 0 1936800 -19.681844 -19.681844 0.019683966 0.03415685 0.0040257836 0.020869264 -19.681844 0 1936900 -19.681844 -19.681844 -0.025309719 -0.03096806 -0.061572264 0.016611167 -19.681844 0 1937000 -19.681844 -19.681844 0.00017396004 -0.0002099649 -5.1189489e-05 0.0007830345 -19.681844 0 1937038 -19.681844 -19.681844 0.00010951449 0.00026312727 0.00089983987 -0.00083442369 -19.681844 0 Loop time of 8.53139 on 1 procs for 552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6800590083 -19.6818441652 -19.6818441652 Force two-norm initial, final = 0.209149 6.87944e-06 Force max component initial, final = 0.205632 3.7786e-06 Final line search alpha, max atom move = 1 3.7786e-06 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2266 | 8.2266 | 8.2266 | 0.0 | 96.43 Neigh | 0.13053 | 0.13053 | 0.13053 | 0.0 | 1.53 Comm | 0.051961 | 0.051961 | 0.051961 | 0.0 | 0.61 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.01 Other | | 0.1215 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134680 ave 134680 max 134680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134680 Ave neighs/atom = 1161.03 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 : 1937038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937038 -19.695479 -19.695479 -16.521702 -3.0456558 1.7821983 -48.301649 -19.695479 0 1937100 -19.69715 -19.69715 -1.3634699 3.9477728 -3.6743901 -4.3637923 -19.69715 0 1937200 -19.697252 -19.697252 -0.28895672 -0.30720329 -0.13891853 -0.42074836 -19.697252 0 1937300 -19.697254 -19.697254 0.011490356 0.058380781 -0.013364602 -0.010545111 -19.697254 0 1937400 -19.697254 -19.697254 0.0016914304 -0.0021307024 0.00042273263 0.0067822609 -19.697254 0 1937500 -19.697254 -19.697254 -0.0007779559 -0.0014205293 -0.0012068751 0.00029353669 -19.697254 0 1937600 -19.697254 -19.697254 0.00082002889 0.0010679013 0.00091140421 0.0004807812 -19.697254 0 1937700 -19.697254 -19.697254 -0.0005377055 -0.00051256058 -0.00043326268 -0.00066729323 -19.697254 0 1937744 -19.697254 -19.697254 -4.0968695e-08 5.0751559e-06 -1.4237282e-06 -3.7743338e-06 -19.697254 0 Loop time of 10.9077 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6954793875 -19.6972541217 -19.6972541217 Force two-norm initial, final = 0.206842 1.57252e-07 Force max component initial, final = 0.202818 3.81275e-08 Final line search alpha, max atom move = 0.5 1.90638e-08 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.507 | 10.507 | 10.507 | 0.0 | 96.33 Neigh | 0.1768 | 0.1768 | 0.1768 | 0.0 | 1.62 Comm | 0.067022 | 0.067022 | 0.067022 | 0.0 | 0.61 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.01 Other | | 0.1555 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134831 ave 134831 max 134831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134831 Ave neighs/atom = 1162.34 Neighbor list builds = 92 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1937744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937744 -19.710075 -19.710075 -15.381141 -5.3002686 3.2054865 -44.048642 -19.710075 0 1937800 -19.711502 -19.711502 -0.64863209 1.0615677 -0.90167751 -2.1057864 -19.711502 0 1937900 -19.711571 -19.711571 0.20972648 -0.028063221 0.15389303 0.50334962 -19.711571 0 1938000 -19.711574 -19.711574 0.012624867 -0.075079409 0.08042073 0.032533278 -19.711574 0 1938100 -19.711575 -19.711575 0.079735832 0.10986786 -0.13346522 0.26280485 -19.711575 0 1938200 -19.711576 -19.711576 -0.0079998763 -0.0043624935 -0.0087538191 -0.010883316 -19.711576 0 1938300 -19.711576 -19.711576 0.0010597576 -0.0006915688 0.001722296 0.0021485455 -19.711576 0 1938400 -19.711576 -19.711576 -7.9580311e-05 0.00053858862 -0.0012764231 0.00049909351 -19.711576 0 1938467 -19.711576 -19.711576 6.6854805e-06 -1.1676042e-05 -7.2216639e-07 3.245465e-05 -19.711576 0 Loop time of 11.1289 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7100748801 -19.7115755978 -19.7115755978 Force two-norm initial, final = 0.189946 7.75769e-07 Force max component initial, final = 0.184852 1.36327e-07 Final line search alpha, max atom move = 0.5 6.81634e-08 Iterations, force evaluations = 723 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.781 | 10.781 | 10.781 | 0.0 | 96.87 Neigh | 0.12252 | 0.12252 | 0.12252 | 0.0 | 1.10 Comm | 0.065227 | 0.065227 | 0.065227 | 0.0 | 0.59 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.01 Other | | 0.1592 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134979 ave 134979 max 134979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134979 Ave neighs/atom = 1163.61 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1938467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938467 -19.722116 -19.722116 -12.571129 -7.6537547 5.1628928 -35.222526 -19.722116 0 1938500 -19.723036 -19.723036 1.3460792 2.3760647 0.64931198 1.0128608 -19.723036 0 1938600 -19.723093 -19.723093 0.33497822 0.26666757 0.24838972 0.48987737 -19.723093 0 1938700 -19.723099 -19.723099 -0.17240887 -0.1855209 -0.25230912 -0.079396579 -19.723099 0 1938800 -19.7231 -19.7231 0.1111341 0.13501594 0.18403525 0.014351094 -19.7231 0 1938900 -19.7231 -19.7231 0.0035795313 0.046999362 0.00069778918 -0.036958558 -19.7231 0 1939000 -19.723101 -19.723101 -0.040182908 0.007014895 -0.055495874 -0.072067743 -19.723101 0 1939100 -19.723101 -19.723101 -0.043120546 -0.11917435 -0.020270996 0.010083704 -19.723101 0 1939200 -19.723101 -19.723101 0.003406785 -0.037537302 0.052901514 -0.0051438572 -19.723101 0 1939300 -19.723101 -19.723101 0.00073176833 0.00042360374 0.0010329167 0.00073878458 -19.723101 0 1939400 -19.723101 -19.723101 6.0109269e-06 2.117591e-06 4.1899036e-06 1.1725286e-05 -19.723101 0 1939500 -19.723101 -19.723101 6.3722817e-07 4.3936406e-06 -1.2180563e-05 9.6986072e-06 -19.723101 0 1939600 -19.723101 -19.723101 8.6823963e-08 1.5036826e-07 -7.0656937e-08 1.8076056e-07 -19.723101 0 1939700 -19.723101 -19.723101 -2.064074e-08 1.2915999e-07 -1.0645814e-07 -8.462407e-08 -19.723101 0 1939800 -19.723101 -19.723101 -3.400726e-11 -4.3864944e-10 1.5284988e-11 3.2134268e-10 -19.723101 0 1939865 -19.723101 -19.723101 3.325144e-11 1.5266735e-10 -1.4050054e-11 -3.8862979e-11 -19.723101 0 Loop time of 21.4038 on 1 procs for 1398 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7221162968 -19.7231006412 -19.7231006412 Force two-norm initial, final = 0.155425 7.85258e-13 Force max component initial, final = 0.147737 6.40099e-13 Final line search alpha, max atom move = 1 6.40099e-13 Iterations, force evaluations = 1398 2794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.84 | 20.84 | 20.84 | 0.0 | 97.37 Neigh | 0.13321 | 0.13321 | 0.13321 | 0.0 | 0.62 Comm | 0.12061 | 0.12061 | 0.12061 | 0.0 | 0.56 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.0015233 | 0.0015233 | 0.0015233 | 0.0 | 0.01 Other | | 0.3081 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135060 ave 135060 max 135060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135060 Ave neighs/atom = 1164.31 Neighbor list builds = 69 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1939865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939865 -19.729832 -19.729832 -7.9924445 -9.5627037 7.5128952 -21.927525 -19.729832 0 1939900 -19.730217 -19.730217 0.0374764 -0.4932859 -0.27117578 0.87689088 -19.730217 0 1940000 -19.730254 -19.730254 0.031950943 0.089141377 -0.26338836 0.27009981 -19.730254 0 1940100 -19.730256 -19.730256 0.046351634 0.053112694 -0.07835597 0.16429818 -19.730256 0 1940200 -19.730257 -19.730257 -0.10542029 -0.096152275 -0.029266278 -0.19084232 -19.730257 0 1940300 -19.730257 -19.730257 -0.014211279 -0.031710894 -0.014494891 0.0035719472 -19.730257 0 1940400 -19.730257 -19.730257 -0.051312492 -0.038973703 -0.074707303 -0.040256468 -19.730257 0 1940500 -19.730257 -19.730257 0.0083692425 0.028051834 0.016737574 -0.019681681 -19.730257 0 1940600 -19.730257 -19.730257 0.0015898675 0.001519087 0.0016462088 0.0016043068 -19.730257 0 1940700 -19.730257 -19.730257 -0.0024457892 -0.0035025598 -0.002127962 -0.001706846 -19.730257 0 1940800 -19.730257 -19.730257 -1.9527232e-05 -5.7360857e-05 -2.219075e-05 2.0969909e-05 -19.730257 0 1940900 -19.730257 -19.730257 8.1337682e-08 -4.7724013e-08 5.2260824e-08 2.3947624e-07 -19.730257 0 1940922 -19.730257 -19.730257 1.9199031e-08 2.3189261e-08 1.753863e-08 1.6869203e-08 -19.730257 0 Loop time of 16.1601 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7298315084 -19.730257455 -19.730257455 Force two-norm initial, final = 0.106867 4.71456e-10 Force max component initial, final = 0.0919366 1.0218e-10 Final line search alpha, max atom move = 0.5 5.109e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.772 | 15.772 | 15.772 | 0.0 | 97.60 Neigh | 0.065206 | 0.065206 | 0.065206 | 0.0 | 0.40 Comm | 0.089363 | 0.089363 | 0.089363 | 0.0 | 0.55 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.01 Other | | 0.2323 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135136 ave 135136 max 135136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135136 Ave neighs/atom = 1164.97 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1940922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940922 -19.732247 -19.732247 -2.4106293 -10.71098 9.7065048 -6.2274124 -19.732247 0 1941000 -19.732341 -19.732341 0.20646988 -0.25271197 0.25606494 0.61605667 -19.732341 0 1941100 -19.732344 -19.732344 0.086503467 0.18035042 0.39400342 -0.31484344 -19.732344 0 1941200 -19.732345 -19.732345 -0.32765693 -0.32436425 -0.53803089 -0.12057564 -19.732345 0 1941300 -19.732346 -19.732346 -0.069181792 0.061182653 -0.047398883 -0.22132915 -19.732346 0 1941400 -19.732347 -19.732347 0.17149557 0.33160613 0.018685854 0.16419473 -19.732347 0 1941500 -19.732347 -19.732347 0.0099137013 -0.015461923 0.050533535 -0.0053305082 -19.732347 0 1941600 -19.732347 -19.732347 -0.02026537 -0.0096455524 -0.032768139 -0.01838242 -19.732347 0 1941700 -19.732347 -19.732347 0.00026861491 -4.1677802e-05 0.00023432466 0.00061319785 -19.732347 0 1941800 -19.732347 -19.732347 -3.5829622e-05 -2.1899046e-05 -6.0469799e-05 -2.512002e-05 -19.732347 0 1941900 -19.732347 -19.732347 1.3158343e-05 2.793607e-05 4.0545289e-05 -2.9006331e-05 -19.732347 0 1941979 -19.732347 -19.732347 -1.0394389e-08 -7.6638526e-08 2.0514139e-07 -1.5968603e-07 -19.732347 0 Loop time of 16.1089 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7322473513 -19.7323468222 -19.7323468222 Force two-norm initial, final = 0.0666013 4.81732e-08 Force max component initial, final = 0.0448978 8.80323e-09 Final line search alpha, max atom move = 0.5 4.40161e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.75 | 15.75 | 15.75 | 0.0 | 97.77 Neigh | 0.038318 | 0.038318 | 0.038318 | 0.0 | 0.24 Comm | 0.087454 | 0.087454 | 0.087454 | 0.0 | 0.54 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0011554 | 0.0011554 | 0.0011554 | 0.0 | 0.01 Other | | 0.232 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135048 ave 135048 max 135048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135048 Ave neighs/atom = 1164.21 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 : 1941979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941979 -19.729816 -19.729816 2.9001661 -10.815768 11.152665 8.3636014 -19.729816 0 1942000 -19.729898 -19.729898 -0.16423148 -0.23621025 -0.17919814 -0.077286052 -19.729898 0 1942100 -19.72991 -19.72991 0.58380612 0.63297429 0.23033752 0.88810656 -19.72991 0 1942200 -19.729911 -19.729911 0.25376461 0.17942189 0.46121972 0.12065223 -19.729911 0 1942300 -19.729911 -19.729911 0.085713578 0.1349627 0.0012372413 0.1209408 -19.729911 0 1942400 -19.729911 -19.729911 0.00010010027 0.012002772 -0.0056164155 -0.0060860562 -19.729911 0 1942496 -19.729911 -19.729911 7.1175516e-07 9.2321709e-08 7.8833805e-07 1.2546057e-06 -19.729911 0 Loop time of 7.92644 on 1 procs for 517 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 = -19.7298159302 -19.7299109839 -19.7299109839 Force two-norm initial, final = 0.0745276 7.85788e-09 Force max component initial, final = 0.046746 5.25848e-09 Final line search alpha, max atom move = 0.5 2.62924e-09 Iterations, force evaluations = 517 1033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7335 | 7.7335 | 7.7335 | 0.0 | 97.57 Neigh | 0.034453 | 0.034453 | 0.034453 | 0.0 | 0.43 Comm | 0.043778 | 0.043778 | 0.043778 | 0.0 | 0.55 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.01 Other | | 0.1139 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135085 ave 135085 max 135085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135085 Ave neighs/atom = 1164.53 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 : 1942496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942496 -19.724119 -19.724119 6.7281671 -10.092137 11.487549 18.789089 -19.724119 0 1942500 -19.72415 -19.72415 -8.7535461 -14.432501 -10.700911 -1.1272267 -19.72415 0 1942600 -19.724376 -19.724376 0.046800154 0.086737437 0.030150241 0.023512784 -19.724376 0 1942700 -19.724376 -19.724376 -0.0087366506 0.0039001917 -0.0026735802 -0.027436563 -19.724376 0 1942800 -19.724377 -19.724377 -0.0021682472 -0.00084103285 0.0014968067 -0.0071605156 -19.724377 0 1942900 -19.724377 -19.724377 0.00078686524 0.0013291818 0.00061204668 0.00041936728 -19.724377 0 1943000 -19.724377 -19.724377 1.0117482e-05 0.0011172368 -0.00059232203 -0.00049456231 -19.724377 0 1943100 -19.724377 -19.724377 -0.00034703281 -0.00010707835 0.00034337075 -0.0012773908 -19.724377 0 1943117 -19.724377 -19.724377 -6.0125731e-05 -0.0001999964 -2.250019e-05 4.21194e-05 -19.724377 0 Loop time of 9.50426 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7241193798 -19.724376512 -19.724376512 Force two-norm initial, final = 0.102783 2.04047e-06 Force max component initial, final = 0.0787599 8.38683e-07 Final line search alpha, max atom move = 1 8.38683e-07 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2883 | 9.2883 | 9.2883 | 0.0 | 97.73 Neigh | 0.026767 | 0.026767 | 0.026767 | 0.0 | 0.28 Comm | 0.051718 | 0.051718 | 0.051718 | 0.0 | 0.54 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.01 Other | | 0.1366 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135089 ave 135089 max 135089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135089 Ave neighs/atom = 1164.56 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1943117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943117 -19.730235 -19.730235 -6.8906407 -1.0403326 -0.55659542 -19.074994 -19.730235 0 1943200 -19.730505 -19.730505 -0.34593127 0.30733932 -0.32461051 -1.0205226 -19.730505 0 1943300 -19.730506 -19.730506 0.15112638 0.26255126 0.0026988659 0.18812903 -19.730506 0 1943400 -19.730507 -19.730507 -0.045263315 -0.086740431 -0.09334079 0.044291275 -19.730507 0 1943500 -19.730507 -19.730507 0.020584501 -0.047527849 0.07661518 0.032666172 -19.730507 0 1943600 -19.730507 -19.730507 0.00023898101 0.003636352 -0.00012343122 -0.0027959777 -19.730507 0 1943700 -19.730507 -19.730507 -0.00054041771 -0.0021466646 0.00174123 -0.0012158185 -19.730507 0 1943800 -19.730507 -19.730507 7.7144727e-05 -0.00018410963 -0.0007395106 0.0011550544 -19.730507 0 1943900 -19.730507 -19.730507 0.00041788454 0.00035162886 0.0010385436 -0.00013651884 -19.730507 0 1944000 -19.730507 -19.730507 2.7500915e-05 5.329615e-05 5.1025491e-05 -2.1818897e-05 -19.730507 0 1944073 -19.730507 -19.730507 -3.1986759e-05 -2.1254156e-05 -4.5613162e-05 -2.9092961e-05 -19.730507 0 Loop time of 14.6516 on 1 procs for 956 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7302347052 -19.7305070596 -19.7305070596 Force two-norm initial, final = 0.0816401 2.44615e-07 Force max component initial, final = 0.0799727 1.91185e-07 Final line search alpha, max atom move = 1 1.91185e-07 Iterations, force evaluations = 956 1911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.277 | 14.277 | 14.277 | 0.0 | 97.44 Neigh | 0.081 | 0.081 | 0.081 | 0.0 | 0.55 Comm | 0.082252 | 0.082252 | 0.082252 | 0.0 | 0.56 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.00 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.01 Other | | 0.2105 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135068 ave 135068 max 135068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135068 Ave neighs/atom = 1164.38 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 : 1944073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944073 -19.72366 -19.72366 8.0752045 -9.5738741 11.844792 21.954696 -19.72366 0 1944100 -19.723959 -19.723959 -0.20566003 -1.7840297 1.9058362 -0.7387866 -19.723959 0 1944200 -19.723986 -19.723986 -0.045957142 -0.24659618 0.10148649 0.0072382645 -19.723986 0 1944300 -19.72399 -19.72399 -0.13842692 -0.29582543 0.65210878 -0.77156413 -19.72399 0 1944400 -19.72399 -19.72399 -0.024845844 -0.044047448 -0.014877456 -0.015612629 -19.72399 0 1944500 -19.72399 -19.72399 -0.0013035169 -0.0020150165 0.0046582911 -0.0065538253 -19.72399 0 1944600 -19.72399 -19.72399 0.0062118493 0.006105454 0.0075861205 0.0049439735 -19.72399 0 1944700 -19.72399 -19.72399 0.0016173478 0.0033392188 -0.0039745272 0.005487352 -19.72399 0 1944778 -19.72399 -19.72399 2.5292989e-06 -6.9489074e-05 2.4636051e-05 5.2440921e-05 -19.72399 0 Loop time of 10.777 on 1 procs for 705 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 = -19.7236604127 -19.7239902552 -19.7239902552 Force two-norm initial, final = 0.113464 4.94626e-07 Force max component initial, final = 0.0920276 2.91399e-07 Final line search alpha, max atom move = 0.5 1.457e-07 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.507 | 10.507 | 10.507 | 0.0 | 97.50 Neigh | 0.054182 | 0.054182 | 0.054182 | 0.0 | 0.50 Comm | 0.059792 | 0.059792 | 0.059792 | 0.0 | 0.55 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.00076962 | 0.00076962 | 0.00076962 | 0.0 | 0.01 Other | | 0.1547 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135016 ave 135016 max 135016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135016 Ave neighs/atom = 1163.93 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1944778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944778 -19.716682 -19.716682 8.6976692 -7.9159503 10.438608 23.57035 -19.716682 0 1944800 -19.716999 -19.716999 -0.43507902 -1.5381569 -0.98437198 1.2172918 -19.716999 0 1944900 -19.717046 -19.717046 0.24446581 0.36781003 -0.046624456 0.41221184 -19.717046 0 1945000 -19.717048 -19.717048 0.10688557 0.1361331 -0.029219674 0.21374329 -19.717048 0 1945100 -19.717049 -19.717049 -0.23003637 -0.037327185 -0.35833897 -0.29444294 -19.717049 0 1945200 -19.717051 -19.717051 -0.0046898631 -0.014933561 0.0045951581 -0.0037311863 -19.717051 0 1945300 -19.717051 -19.717051 0.0056016305 0.0013415084 0.0064650955 0.0089982875 -19.717051 0 1945400 -19.717051 -19.717051 -0.0030343255 -0.0018455738 -0.0056793722 -0.0015780305 -19.717051 0 1945500 -19.717051 -19.717051 6.2222853e-05 4.4224423e-05 8.1339549e-05 6.1104588e-05 -19.717051 0 1945506 -19.717051 -19.717051 -3.788027e-06 -9.3620057e-06 4.1315067e-06 -6.133582e-06 -19.717051 0 Loop time of 11.1466 on 1 procs for 728 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 = -19.7166822616 -19.7170505648 -19.7170505648 Force two-norm initial, final = 0.114696 8.26277e-07 Force max component initial, final = 0.0988212 1.6152e-07 Final line search alpha, max atom move = 0.5 8.07598e-08 Iterations, force evaluations = 728 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.846 | 10.846 | 10.846 | 0.0 | 97.30 Neigh | 0.077022 | 0.077022 | 0.077022 | 0.0 | 0.69 Comm | 0.063174 | 0.063174 | 0.063174 | 0.0 | 0.57 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.01 Other | | 0.1597 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134968 ave 134968 max 134968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134968 Ave neighs/atom = 1163.52 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 : 1945506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945506 -19.710352 -19.710352 8.0495828 -6.2406292 8.5735902 21.815787 -19.710352 0 1945600 -19.71066 -19.71066 -0.045369274 -0.035942953 -0.38126329 0.28109842 -19.71066 0 1945700 -19.710666 -19.710666 -0.013607498 -0.17113808 0.21045952 -0.080143934 -19.710666 0 1945800 -19.710666 -19.710666 -0.048550386 -0.064008177 -0.076574975 -0.0050680058 -19.710666 0 1945900 -19.710666 -19.710666 0.012354771 0.009223397 0.019737121 0.0081037959 -19.710666 0 1946000 -19.710666 -19.710666 -0.012453755 -0.0057408444 -0.02141833 -0.01020209 -19.710666 0 1946100 -19.710666 -19.710666 0.0038760657 0.0017609254 0.0083080455 0.0015592262 -19.710666 0 1946200 -19.710666 -19.710666 -0.0016432686 -0.0039828364 -0.00073491295 -0.00021205653 -19.710666 0 1946300 -19.710666 -19.710666 0.00036358017 0.00033513842 0.00053292527 0.00022267681 -19.710666 0 1946400 -19.710666 -19.710666 8.2673668e-06 2.7068683e-06 -3.2643183e-06 2.535955e-05 -19.710666 0 1946500 -19.710666 -19.710666 -9.8859573e-07 -5.2415198e-06 -1.5289398e-06 3.8046724e-06 -19.710666 0 1946600 -19.710666 -19.710666 -1.6403275e-08 -6.6399648e-08 8.8766393e-08 -7.1576568e-08 -19.710666 0 1946700 -19.710666 -19.710666 -3.2664615e-09 2.8222868e-09 5.3944425e-10 -1.3161116e-08 -19.710666 0 1946725 -19.710666 -19.710666 5.5250574e-10 3.2720548e-10 6.9504976e-10 6.35262e-10 -19.710666 0 Loop time of 18.6229 on 1 procs for 1219 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7103522021 -19.7106659019 -19.7106659019 Force two-norm initial, final = 0.103268 4.19095e-12 Force max component initial, final = 0.0914865 2.91522e-12 Final line search alpha, max atom move = 1 2.91522e-12 Iterations, force evaluations = 1219 2435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.172 | 18.172 | 18.172 | 0.0 | 97.58 Neigh | 0.077306 | 0.077306 | 0.077306 | 0.0 | 0.42 Comm | 0.10335 | 0.10335 | 0.10335 | 0.0 | 0.55 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.0013273 | 0.0013273 | 0.0013273 | 0.0 | 0.01 Other | | 0.2687 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134955 ave 134955 max 134955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134955 Ave neighs/atom = 1163.41 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 : 1946725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946725 -19.705216 -19.705216 6.5957192 -4.6549153 6.5325037 17.909569 -19.705216 0 1946800 -19.705425 -19.705425 -0.066415648 0.42966092 0.023911578 -0.65281944 -19.705425 0 1946900 -19.705428 -19.705428 -0.13317402 -0.22524901 -0.17122566 -0.0030473903 -19.705428 0 1947000 -19.705429 -19.705429 -0.016179383 -0.067491515 -0.19090541 0.20985878 -19.705429 0 1947100 -19.70543 -19.70543 0.12992863 0.096090248 0.016183565 0.27751209 -19.70543 0 1947200 -19.70543 -19.70543 -0.01917545 -0.025559583 0.027722793 -0.05968956 -19.70543 0 1947300 -19.70543 -19.70543 -0.014804867 -0.0028723725 -0.019515436 -0.022026794 -19.70543 0 1947400 -19.70543 -19.70543 -0.0027958133 0.0012043151 -0.02017523 0.010583475 -19.70543 0 1947500 -19.70543 -19.70543 -0.00069977454 0.0025156771 -0.0025729418 -0.002042059 -19.70543 0 1947600 -19.70543 -19.70543 0.00043840417 0.0020598881 -0.0013178001 0.00057312456 -19.70543 0 1947700 -19.70543 -19.70543 0.00034721964 0.00059705009 6.4654974e-05 0.00037995386 -19.70543 0 1947782 -19.70543 -19.70543 -3.3021991e-07 -5.3551234e-06 2.864672e-06 1.4997917e-06 -19.70543 0 Loop time of 16.1188 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7052161716 -19.7054304088 -19.7054304088 Force two-norm initial, final = 0.0836043 6.88182e-07 Force max component initial, final = 0.0751222 1.39854e-07 Final line search alpha, max atom move = 0.5 6.99271e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.746 | 15.746 | 15.746 | 0.0 | 97.69 Neigh | 0.050066 | 0.050066 | 0.050066 | 0.0 | 0.31 Comm | 0.088449 | 0.088449 | 0.088449 | 0.0 | 0.55 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.0011654 | 0.0011654 | 0.0011654 | 0.0 | 0.01 Other | | 0.233 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134834 ave 134834 max 134834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134834 Ave neighs/atom = 1162.36 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 : 1947782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947782 -19.70156 -19.70156 4.7277461 -3.1127803 4.4598986 12.83612 -19.70156 0 1947800 -19.701658 -19.701658 -0.52057975 -1.2159526 -0.34958686 0.0038001882 -19.701658 0 1947900 -19.701673 -19.701673 0.25407394 0.20317033 0.32587485 0.23317665 -19.701673 0 1948000 -19.701674 -19.701674 -0.0072953347 0.093279571 0.064795183 -0.17996076 -19.701674 0 1948100 -19.701674 -19.701674 -0.10656225 -0.046611418 -0.14904612 -0.12402922 -19.701674 0 1948200 -19.701674 -19.701674 0.0020970389 0.003702511 0.0020701186 0.00051848708 -19.701674 0 1948300 -19.701674 -19.701674 0.00077588759 0.00087021412 0.0010602337 0.0003972149 -19.701674 0 1948400 -19.701674 -19.701674 2.4529568e-05 4.8019074e-05 3.6832015e-05 -1.1262384e-05 -19.701674 0 1948488 -19.701674 -19.701674 -8.0482104e-10 3.2009214e-08 5.2427289e-10 -3.4947951e-08 -19.701674 0 Loop time of 10.8498 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7015598776 -19.7016741212 -19.7016741212 Force two-norm initial, final = 0.0594418 9.27144e-09 Force max component initial, final = 0.0538515 2.57773e-09 Final line search alpha, max atom move = 0.5 1.28887e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.604 | 10.604 | 10.604 | 0.0 | 97.73 Neigh | 0.02881 | 0.02881 | 0.02881 | 0.0 | 0.27 Comm | 0.05942 | 0.05942 | 0.05942 | 0.0 | 0.55 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.01 Other | | 0.157 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134806 ave 134806 max 134806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134806 Ave neighs/atom = 1162.12 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1948488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948488 -19.699523 -19.699523 2.6588362 -1.6741718 2.4311107 7.2195698 -19.699523 0 1948500 -19.699556 -19.699556 -0.07878208 -0.63817954 0.057645868 0.34418744 -19.699556 0 1948600 -19.699564 -19.699564 -0.62316496 -0.4692249 -0.47458807 -0.92568192 -19.699564 0 1948700 -19.699564 -19.699564 0.074480049 0.077057284 0.029786694 0.11659617 -19.699564 0 1948800 -19.699565 -19.699565 -0.00033319828 -0.038883584 0.067958994 -0.030075005 -19.699565 0 1948900 -19.699565 -19.699565 -0.0022959666 -0.0010739754 -0.0032992456 -0.0025146787 -19.699565 0 1949000 -19.699565 -19.699565 0.00057509394 0.0019940427 -0.00058630597 0.00031754507 -19.699565 0 1949100 -19.699565 -19.699565 -0.00073610395 0.00041675126 -0.0017453543 -0.00087970882 -19.699565 0 1949194 -19.699565 -19.699565 -1.015885e-06 -5.1369242e-07 -1.3111439e-06 -1.2228187e-06 -19.699565 0 Loop time of 10.7627 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6995234303 -19.6995646134 -19.6995646134 Force two-norm initial, final = 0.0333326 2.30681e-07 Force max component initial, final = 0.0302925 5.36114e-08 Final line search alpha, max atom move = 0.5 2.68057e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.528 | 10.528 | 10.528 | 0.0 | 97.82 Neigh | 0.019419 | 0.019419 | 0.019419 | 0.0 | 0.18 Comm | 0.05853 | 0.05853 | 0.05853 | 0.0 | 0.54 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.01 Other | | 0.1557 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134791 ave 134791 max 134791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134791 Ave neighs/atom = 1161.99 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 : 1949194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949194 -19.699166 -19.699166 0.54728786 -0.24490893 0.48850256 1.39827 -19.699166 0 1949200 -19.699172 -19.699172 -0.030515567 -0.030051326 0.02720595 -0.088701323 -19.699172 0 1949300 -19.699174 -19.699174 0.090493127 0.1313397 0.069784775 0.070354904 -19.699174 0 1949400 -19.699175 -19.699175 0.0086964152 0.014681327 -0.00038135785 0.011789276 -19.699175 0 1949500 -19.699175 -19.699175 0.0030707358 -0.0048207248 -0.00011010338 0.014143036 -19.699175 0 1949600 -19.699175 -19.699175 0.009738751 0.022260504 0.027029296 -0.020073548 -19.699175 0 1949700 -19.699175 -19.699175 0.0018487257 0.010658207 0.0050056066 -0.010117636 -19.699175 0 1949800 -19.699175 -19.699175 -0.0028734803 0.0037534501 0.0037277746 -0.016101665 -19.699175 0 1949900 -19.699175 -19.699175 0.0030662385 0.0026566528 0.0029006187 0.0036414439 -19.699175 0 1950000 -19.699175 -19.699175 4.9506784e-05 0.00021875097 0.00025036398 -0.0003205946 -19.699175 0 1950100 -19.699175 -19.699175 -8.5615422e-05 -0.00016114204 -0.00014421713 4.8512908e-05 -19.699175 0 1950200 -19.699175 -19.699175 -9.298794e-05 -0.0003125981 0.00015719923 -0.00012356496 -19.699175 0 1950251 -19.699175 -19.699175 4.7128639e-09 -9.7109889e-08 8.2384212e-08 2.8864269e-08 -19.699175 0 Loop time of 16.0465 on 1 procs for 1057 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 = -19.6991663124 -19.6991747975 -19.6991747975 Force two-norm initial, final = 0.00691406 2.66521e-08 Force max component initial, final = 0.00586744 6.32074e-09 Final line search alpha, max atom move = 0.5 3.16037e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.718 | 15.718 | 15.718 | 0.0 | 97.96 Neigh | 0.0077791 | 0.0077791 | 0.0077791 | 0.0 | 0.05 Comm | 0.086279 | 0.086279 | 0.086279 | 0.0 | 0.54 Output | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.00 Modify | 0.0011628 | 0.0011628 | 0.0011628 | 0.0 | 0.01 Other | | 0.2325 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134778 ave 134778 max 134778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134778 Ave neighs/atom = 1161.88 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 : 1950251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950251 -19.700496 -19.700496 -1.610034 1.0394982 -1.4479144 -4.4216859 -19.700496 0 1950300 -19.700516 -19.700516 -0.12743383 -0.015635633 -0.0909767 -0.27568915 -19.700516 0 1950400 -19.700516 -19.700516 -0.063436988 -0.10486347 0.049727563 -0.13517506 -19.700516 0 1950500 -19.700516 -19.700516 -0.086844881 -0.23101585 -0.052109352 0.022590559 -19.700516 0 1950600 -19.700516 -19.700516 -0.0077157784 -0.020179343 0.013224135 -0.016192127 -19.700516 0 1950700 -19.700516 -19.700516 0.013647893 0.031648814 0.011864553 -0.0025696871 -19.700516 0 1950800 -19.700516 -19.700516 -0.010526454 -0.0086364934 0.0028065679 -0.025749437 -19.700516 0 1950900 -19.700516 -19.700516 -0.0016462408 -0.0080613632 -0.0023958307 0.0055184716 -19.700516 0 1951000 -19.700516 -19.700516 0.00070627331 0.0033140399 -0.0046845689 0.0034893489 -19.700516 0 1951100 -19.700516 -19.700516 0.0013814309 0.0032844929 -0.0032440948 0.0041038946 -19.700516 0 1951200 -19.700516 -19.700516 0.00015066477 0.00051815144 5.4705825e-05 -0.00012086295 -19.700516 0 1951300 -19.700516 -19.700516 -0.00010910857 -0.00032435341 -0.00014921896 0.00014624667 -19.700516 0 1951400 -19.700516 -19.700516 1.6979819e-05 9.0523168e-05 4.0665844e-05 -8.0249553e-05 -19.700516 0 1951500 -19.700516 -19.700516 -2.1289558e-09 1.632785e-08 5.4787209e-08 -7.7501926e-08 -19.700516 0 1951600 -19.700516 -19.700516 -4.4080483e-09 -5.868288e-09 -7.1346605e-09 -2.2119626e-10 -19.700516 0 1951651 -19.700516 -19.700516 -1.3068482e-09 -1.3217042e-09 -1.0392826e-09 -1.5595578e-09 -19.700516 0 Loop time of 21.2478 on 1 procs for 1400 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7004959343 -19.7005163659 -19.7005163659 Force two-norm initial, final = 0.020471 9.68182e-12 Force max component initial, final = 0.0185546 6.54438e-12 Final line search alpha, max atom move = 1 6.54438e-12 Iterations, force evaluations = 1400 2795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.812 | 20.812 | 20.812 | 0.0 | 97.95 Neigh | 0.011605 | 0.011605 | 0.011605 | 0.0 | 0.05 Comm | 0.11413 | 0.11413 | 0.11413 | 0.0 | 0.54 Output | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.00 Modify | 0.0015564 | 0.0015564 | 0.0015564 | 0.0 | 0.01 Other | | 0.3086 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134752 ave 134752 max 134752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134752 Ave neighs/atom = 1161.66 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 : 1951651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951651 -19.703472 -19.703472 -3.5722734 2.425534 -3.3047989 -9.8375552 -19.703472 0 1951700 -19.703542 -19.703542 -0.31839373 -0.47486172 -0.41321047 -0.067109002 -19.703542 0 1951800 -19.703545 -19.703545 -0.18025867 -0.34824907 0.22690184 -0.41942877 -19.703545 0 1951900 -19.703546 -19.703546 -0.084975182 -0.071716687 -0.13782113 -0.045387728 -19.703546 0 1952000 -19.703546 -19.703546 -0.033844765 -0.10099406 0.017006302 -0.017546534 -19.703546 0 1952100 -19.703546 -19.703546 -0.040588104 0.0035942442 -0.040403359 -0.084955197 -19.703546 0 1952200 -19.703546 -19.703546 0.01056216 -0.0039982 0.0051049383 0.030579742 -19.703546 0 1952300 -19.703546 -19.703546 -7.1843331e-05 0.0018103936 0.0037543055 -0.0057802292 -19.703546 0 1952400 -19.703546 -19.703546 0.00019909743 0.00013604943 0.00029643162 0.00016481125 -19.703546 0 1952500 -19.703546 -19.703546 2.8233798e-05 4.1716152e-06 6.7739516e-05 1.2790262e-05 -19.703546 0 1952600 -19.703546 -19.703546 4.3095627e-06 1.4420828e-06 8.7655545e-06 2.7210509e-06 -19.703546 0 1952700 -19.703546 -19.703546 1.4288863e-06 5.7694272e-07 2.6768385e-06 1.0328778e-06 -19.703546 0 1952708 -19.703546 -19.703546 3.0166341e-09 2.6025106e-09 2.5821688e-09 3.8652231e-09 -19.703546 0 Loop time of 16.2337 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7034724699 -19.7035464525 -19.7035464525 Force two-norm initial, final = 0.0454692 4.11559e-09 Force max component initial, final = 0.0412791 1.03237e-09 Final line search alpha, max atom move = 0.5 5.16185e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.88 | 15.88 | 15.88 | 0.0 | 97.82 Neigh | 0.029058 | 0.029058 | 0.029058 | 0.0 | 0.18 Comm | 0.088013 | 0.088013 | 0.088013 | 0.0 | 0.54 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.01 Other | | 0.2355 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134813 ave 134813 max 134813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134813 Ave neighs/atom = 1162.18 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1952708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952708 -19.707988 -19.707988 -5.4322697 3.6407258 -5.1564287 -14.781106 -19.707988 0 1952800 -19.708146 -19.708146 0.02156893 0.043195576 0.044378416 -0.022867203 -19.708146 0 1952900 -19.708148 -19.708148 -0.061742187 -0.04564509 -0.064773043 -0.07480843 -19.708148 0 1953000 -19.708148 -19.708148 -0.0030331925 -0.0055193585 -0.0027517181 -0.00082850097 -19.708148 0 1953100 -19.708148 -19.708148 0.0079516521 0.0051581299 0.0059468298 0.012749996 -19.708148 0 1953200 -19.708148 -19.708148 -0.0033589436 -0.001797663 -0.0050895148 -0.0031896531 -19.708148 0 1953300 -19.708148 -19.708148 0.00099806402 0.0020607174 0.00026367611 0.00066979856 -19.708148 0 1953400 -19.708148 -19.708148 0.0020261474 0.0047192336 -0.00012004895 0.0014792576 -19.708148 0 1953500 -19.708148 -19.708148 0.0027174568 0.0024159143 0.0023181373 0.0034183188 -19.708148 0 1953600 -19.708148 -19.708148 -0.00011324022 -0.00099907407 -0.00086775532 0.0015271087 -19.708148 0 1953700 -19.708148 -19.708148 -0.0005644962 -0.00056154301 -0.00050964726 -0.00062229833 -19.708148 0 1953768 -19.708148 -19.708148 1.3556016e-07 1.1323467e-05 9.6767878e-06 -2.0593575e-05 -19.708148 0 Loop time of 16.1723 on 1 procs for 1060 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 = -19.7079879729 -19.7081475784 -19.7081475784 Force two-norm initial, final = 0.0684931 1.82144e-07 Force max component initial, final = 0.0620158 8.64049e-08 Final line search alpha, max atom move = 0.5 4.32025e-08 Iterations, force evaluations = 1060 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.8 | 15.8 | 15.8 | 0.0 | 97.70 Neigh | 0.047831 | 0.047831 | 0.047831 | 0.0 | 0.30 Comm | 0.089265 | 0.089265 | 0.089265 | 0.0 | 0.55 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.01 Other | | 0.2338 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134877 ave 134877 max 134877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134877 Ave neighs/atom = 1162.73 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 : 1953768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953768 -19.713818 -19.713818 -6.8689017 5.0559846 -6.9367721 -18.725918 -19.713818 0 1953800 -19.714055 -19.714055 -2.3908635 -4.0034714 -1.6910688 -1.4780502 -19.714055 0 1953900 -19.714074 -19.714074 0.013882072 0.0033630156 -0.20727513 0.24555833 -19.714074 0 1954000 -19.714075 -19.714075 0.0093306956 0.024636364 -0.012420562 0.015776285 -19.714075 0 1954100 -19.714075 -19.714075 -0.00049380623 0.00061304394 -0.0014409161 -0.00065354652 -19.714075 0 1954200 -19.714075 -19.714075 0.001249254 0.00071260992 0.0029985782 3.657396e-05 -19.714075 0 1954300 -19.714075 -19.714075 8.9275613e-05 0.00015142352 5.3466259e-05 6.2937062e-05 -19.714075 0 1954400 -19.714075 -19.714075 0.00010002006 0.0001856349 -7.7627131e-06 0.00012218798 -19.714075 0 1954474 -19.714075 -19.714075 -6.0744642e-08 -8.9039346e-08 -5.2726109e-08 -4.0468472e-08 -19.714075 0 Loop time of 10.75 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7138183812 -19.7140747675 -19.7140747675 Force two-norm initial, final = 0.0877293 6.68059e-08 Force max component initial, final = 0.0785537 1.40423e-08 Final line search alpha, max atom move = 0.5 7.02115e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.491 | 10.491 | 10.491 | 0.0 | 97.59 Neigh | 0.042874 | 0.042874 | 0.042874 | 0.0 | 0.40 Comm | 0.059444 | 0.059444 | 0.059444 | 0.0 | 0.55 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.01 Other | | 0.1553 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134905 ave 134905 max 134905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134905 Ave neighs/atom = 1162.97 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 : 1954474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954474 -19.720539 -19.720539 -7.7461152 6.5127746 -8.6438288 -21.107292 -19.720539 0 1954500 -19.720831 -19.720831 -0.40957697 -0.3666597 -0.65055904 -0.21151219 -19.720831 0 1954600 -19.720869 -19.720869 -0.0054887422 -0.044678095 0.002427982 0.025783886 -19.720869 0 1954700 -19.720869 -19.720869 0.0022936504 0.00040401964 0.013082552 -0.0066056205 -19.720869 0 1954800 -19.720869 -19.720869 -0.0064976908 -0.0056259603 -0.010837433 -0.0030296793 -19.720869 0 1954900 -19.720869 -19.720869 -0.00069222979 -0.011386894 -0.00047632263 0.009786527 -19.720869 0 1955000 -19.720869 -19.720869 -1.1525148e-05 0.00017932145 -0.00046517525 0.00025127835 -19.720869 0 1955100 -19.720869 -19.720869 -2.964587e-07 -8.4377281e-06 5.5163087e-06 2.0320433e-06 -19.720869 0 1955200 -19.720869 -19.720869 1.2105508e-05 1.4866352e-05 7.5489924e-06 1.390118e-05 -19.720869 0 1955300 -19.720869 -19.720869 -1.5983383e-07 -3.3737939e-07 -4.2865274e-08 -9.9256828e-08 -19.720869 0 1955400 -19.720869 -19.720869 -7.2816151e-09 -6.0125642e-08 6.2851768e-08 -2.4570972e-08 -19.720869 0 1955469 -19.720869 -19.720869 -1.44209e-10 -4.9950179e-10 6.5776297e-10 -5.9088818e-10 -19.720869 0 Loop time of 15.1934 on 1 procs for 995 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7205386103 -19.7208692203 -19.7208692203 Force two-norm initial, final = 0.100949 5.7528e-12 Force max component initial, final = 0.0885249 2.75827e-12 Final line search alpha, max atom move = 1 2.75827e-12 Iterations, force evaluations = 995 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.798 | 14.798 | 14.798 | 0.0 | 97.40 Neigh | 0.088994 | 0.088994 | 0.088994 | 0.0 | 0.59 Comm | 0.085692 | 0.085692 | 0.085692 | 0.0 | 0.56 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.01 Other | | 0.2194 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134919 ave 134919 max 134919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134919 Ave neighs/atom = 1163.09 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 : 1955469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955469 -19.727403 -19.727403 -7.7529158 8.0171572 -10.141617 -21.134287 -19.727403 0 1955500 -19.727709 -19.727709 0.13625063 -0.059770255 0.10207322 0.36644894 -19.727709 0 1955600 -19.727741 -19.727741 0.0474872 0.082279673 0.033631792 0.026550136 -19.727741 0 1955700 -19.727741 -19.727741 0.031427303 -0.095351455 -0.033178703 0.22281207 -19.727741 0 1955800 -19.727741 -19.727741 0.0052337933 0.0049524814 0.03439863 -0.023649731 -19.727741 0 1955900 -19.727741 -19.727741 -0.0041398466 -0.0058190953 -0.0013719542 -0.0052284904 -19.727741 0 1956000 -19.727741 -19.727741 -0.0012433589 0.0014523429 -0.002343878 -0.0028385417 -19.727741 0 1956100 -19.727741 -19.727741 -0.00025227309 0.00024548621 0.00061291467 -0.0016152201 -19.727741 0 1956200 -19.727741 -19.727741 -8.8628244e-06 -0.00014322278 0.0001496745 -3.3040189e-05 -19.727741 0 1956300 -19.727741 -19.727741 -1.1740219e-05 0.00011521333 -0.00014077579 -9.6582043e-06 -19.727741 0 1956400 -19.727741 -19.727741 -8.7417083e-06 -6.0998543e-05 4.7244174e-05 -1.2470756e-05 -19.727741 0 1956500 -19.727741 -19.727741 -8.7001011e-07 2.1631232e-06 -4.3943981e-06 -3.7875548e-07 -19.727741 0 1956520 -19.727741 -19.727741 -1.1072185e-06 1.8107968e-06 -4.2064957e-06 -9.2595656e-07 -19.727741 0 Loop time of 16.0391 on 1 procs for 1051 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7274028916 -19.7277412032 -19.7277412032 Force two-norm initial, final = 0.10531 1.98508e-08 Force max component initial, final = 0.0886175 1.76363e-08 Final line search alpha, max atom move = 1 1.76363e-08 Iterations, force evaluations = 1051 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.648 | 15.648 | 15.648 | 0.0 | 97.56 Neigh | 0.069731 | 0.069731 | 0.069731 | 0.0 | 0.43 Comm | 0.088727 | 0.088727 | 0.088727 | 0.0 | 0.55 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.0011513 | 0.0011513 | 0.0011513 | 0.0 | 0.01 Other | | 0.2314 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134951 ave 134951 max 134951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134951 Ave neighs/atom = 1163.37 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1956520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956520 -19.733224 -19.733224 -6.4139216 9.6092347 -11.248237 -17.602762 -19.733224 0 1956600 -19.733458 -19.733458 1.2737539 1.1910492 -0.0090035137 2.6392162 -19.733458 0 1956700 -19.73347 -19.73347 0.38099547 0.033082461 0.32527798 0.78462597 -19.73347 0 1956800 -19.733471 -19.733471 -0.052449372 -0.19749401 0.026471752 0.013674137 -19.733471 0 1956900 -19.733472 -19.733472 0.23402621 0.33354653 0.20169016 0.16684196 -19.733472 0 1957000 -19.733472 -19.733472 -0.028186314 0.049048449 -0.026377751 -0.10722964 -19.733472 0 1957100 -19.733472 -19.733472 -0.00074341483 -0.0014491743 -0.0019840039 0.0012029338 -19.733472 0 1957200 -19.733472 -19.733472 0.00039028582 0.00013858695 0.00022353307 0.00080873743 -19.733472 0 1957300 -19.733472 -19.733472 -5.1886213e-06 6.8341174e-05 -0.00011301151 2.9104468e-05 -19.733472 0 1957400 -19.733472 -19.733472 -3.589727e-06 1.9120443e-06 -1.4465454e-05 1.7842287e-06 -19.733472 0 1957500 -19.733472 -19.733472 -6.0182572e-07 -7.310955e-07 -1.4629674e-06 3.8858576e-07 -19.733472 0 1957518 -19.733472 -19.733472 1.2043921e-05 1.631507e-05 8.9873061e-06 1.0829387e-05 -19.733472 0 Loop time of 15.261 on 1 procs for 998 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7332235885 -19.7334718579 -19.7334718579 Force two-norm initial, final = 0.097511 9.11502e-08 Force max component initial, final = 0.0737927 6.83664e-08 Final line search alpha, max atom move = 1 6.83664e-08 Iterations, force evaluations = 998 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.867 | 14.867 | 14.867 | 0.0 | 97.42 Neigh | 0.087296 | 0.087296 | 0.087296 | 0.0 | 0.57 Comm | 0.085579 | 0.085579 | 0.085579 | 0.0 | 0.56 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.00 Modify | 0.0010626 | 0.0010626 | 0.0010626 | 0.0 | 0.01 Other | | 0.2196 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135036 ave 135036 max 135036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135036 Ave neighs/atom = 1164.1 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 : 1957518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957518 -19.736376 -19.736376 -3.3819792 10.968887 -11.701205 -9.4136206 -19.736376 0 1957600 -19.736475 -19.736475 0.2873904 0.50250164 0.28665666 0.073012886 -19.736475 0 1957700 -19.736478 -19.736478 -0.25660159 -0.21840919 -0.24257468 -0.3088209 -19.736478 0 1957800 -19.736481 -19.736481 -0.071814218 -0.034915596 -0.085267772 -0.095259287 -19.736481 0 1957900 -19.736481 -19.736481 0.054196297 -0.042638066 0.21744303 -0.01221607 -19.736481 0 1958000 -19.736482 -19.736482 -0.053928047 -0.079858818 -0.020433797 -0.061491525 -19.736482 0 1958100 -19.736482 -19.736482 -5.3322705e-05 5.262637e-05 0.00016383962 -0.00037643411 -19.736482 0 1958156 -19.736482 -19.736482 -0.00014027296 0.0003500528 0.00055767061 -0.0013285423 -19.736482 0 Loop time of 9.72609 on 1 procs for 638 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7363759262 -19.7364816386 -19.7364816386 Force two-norm initial, final = 0.0784972 6.30195e-06 Force max component initial, final = 0.0490437 5.56855e-06 Final line search alpha, max atom move = 1 5.56855e-06 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5041 | 9.5041 | 9.5041 | 0.0 | 97.72 Neigh | 0.027072 | 0.027072 | 0.027072 | 0.0 | 0.28 Comm | 0.053136 | 0.053136 | 0.053136 | 0.0 | 0.55 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.00 Modify | 0.00072598 | 0.00072598 | 0.00072598 | 0.0 | 0.01 Other | | 0.1409 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135057 ave 135057 max 135057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135057 Ave neighs/atom = 1164.28 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 : 1958156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958156 -19.735145 -19.735145 1.5792777 11.917286 -11.213943 4.0344901 -19.735145 0 1958200 -19.735218 -19.735218 -0.61443139 -1.062049 -0.29421935 -0.48702584 -19.735218 0 1958300 -19.735225 -19.735225 -0.16875597 -0.42018267 -0.24169966 0.15561442 -19.735225 0 1958400 -19.735226 -19.735226 -0.0038059781 0.014444785 0.0023308744 -0.028193594 -19.735226 0 1958500 -19.735226 -19.735226 0.0079150123 -0.0027320618 0.0087752165 0.017701882 -19.735226 0 1958546 -19.735226 -19.735226 -0.0024157712 -0.0043212461 -0.0026651774 -0.00026089016 -19.735226 0 Loop time of 5.92092 on 1 procs for 390 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7351447164 -19.7352258894 -19.7352258894 Force two-norm initial, final = 0.0711212 2.19824e-05 Force max component initial, final = 0.0499446 1.81067e-05 Final line search alpha, max atom move = 1 1.81067e-05 Iterations, force evaluations = 390 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7828 | 5.7828 | 5.7828 | 0.0 | 97.67 Neigh | 0.019483 | 0.019483 | 0.019483 | 0.0 | 0.33 Comm | 0.032501 | 0.032501 | 0.032501 | 0.0 | 0.55 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.00 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.01 Other | | 0.08563 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135002 ave 135002 max 135002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135002 Ave neighs/atom = 1163.81 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 : 1958546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958546 -19.728503 -19.728503 7.8762608 11.960034 -9.7358331 21.404581 -19.728503 0 1958600 -19.728862 -19.728862 -0.23122617 0.056612532 -0.29256995 -0.4577211 -19.728862 0 1958700 -19.728883 -19.728883 -0.0088723668 -0.038577463 0.32479948 -0.31283911 -19.728883 0 1958800 -19.728884 -19.728884 0.010868442 -0.13831184 0.10477557 0.066141592 -19.728884 0 1958900 -19.728885 -19.728885 -0.11456656 -0.12842601 -0.10730097 -0.1079727 -19.728885 0 1959000 -19.728886 -19.728886 0.12667916 0.12340087 0.22474397 0.031892626 -19.728886 0 1959100 -19.728886 -19.728886 0.0055202147 0.019805541 0.011475005 -0.014719901 -19.728886 0 1959200 -19.728886 -19.728886 0.0015750229 0.00087263827 0.006941048 -0.0030886175 -19.728886 0 1959215 -19.728886 -19.728886 -0.0014655741 -0.0017089908 -0.0017301621 -0.00095756957 -19.728886 0 Loop time of 10.2329 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7285032339 -19.7288859556 -19.7288859556 Force two-norm initial, final = 0.112318 1.5134e-05 Force max component initial, final = 0.0897089 7.2543e-06 Final line search alpha, max atom move = 1 7.2543e-06 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9729 | 9.9729 | 9.9729 | 0.0 | 97.46 Neigh | 0.054461 | 0.054461 | 0.054461 | 0.0 | 0.53 Comm | 0.057045 | 0.057045 | 0.057045 | 0.0 | 0.56 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.01 Other | | 0.1474 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134942 ave 134942 max 134942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134942 Ave neighs/atom = 1163.29 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1959215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959215 -19.716851 -19.716851 14.084332 10.733716 -7.5660789 39.085357 -19.716851 0 1959300 -19.717843 -19.717843 -0.20462129 -0.49128556 -0.08217521 -0.040403096 -19.717843 0 1959400 -19.717862 -19.717862 -0.04705453 -0.13059108 -0.10306548 0.092492974 -19.717862 0 1959500 -19.717863 -19.717863 -0.10174569 -0.16310313 0.049805593 -0.19193954 -19.717863 0 1959600 -19.717866 -19.717866 0.021957594 0.021558103 0.027186876 0.017127803 -19.717866 0 1959700 -19.717866 -19.717866 -0.0053441707 0.0223711 0.0043556132 -0.042759225 -19.717866 0 1959800 -19.717866 -19.717866 0.00041598164 0.00037372406 0.00057748526 0.0002967356 -19.717866 0 1959900 -19.717866 -19.717866 -0.00019500605 -0.00093711112 -0.0010729999 0.0014250928 -19.717866 0 1960000 -19.717866 -19.717866 -2.1305608e-05 -2.377369e-05 -3.1258521e-05 -8.8846123e-06 -19.717866 0 1960100 -19.717866 -19.717866 2.6828743e-07 2.0106176e-08 3.2500962e-07 4.597465e-07 -19.717866 0 1960200 -19.717866 -19.717866 -4.436987e-08 4.9780097e-09 -1.5961067e-08 -1.2212655e-07 -19.717866 0 1960271 -19.717866 -19.717866 -1.2174006e-10 -1.4906909e-09 3.6221568e-10 7.6325507e-10 -19.717866 0 Loop time of 16.1943 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.716851484 -19.717865798 -19.717865798 Force two-norm initial, final = 0.175967 9.4943e-12 Force max component initial, final = 0.163845 6.25097e-12 Final line search alpha, max atom move = 0.5 3.12548e-12 Iterations, force evaluations = 1056 2109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.714 | 15.714 | 15.714 | 0.0 | 97.03 Neigh | 0.15368 | 0.15368 | 0.15368 | 0.0 | 0.95 Comm | 0.093422 | 0.093422 | 0.093422 | 0.0 | 0.58 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.01 Other | | 0.2322 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134853 ave 134853 max 134853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134853 Ave neighs/atom = 1162.53 Neighbor list builds = 79 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1960271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960271 -19.701898 -19.701898 18.800684 8.4036855 -5.2087022 53.207069 -19.701898 0 1960300 -19.703475 -19.703475 0.57835952 -4.9861835 7.8638925 -1.1426304 -19.703475 0 1960400 -19.7036 -19.7036 -0.033377248 -0.093417618 0.022656402 -0.029370527 -19.7036 0 1960500 -19.703601 -19.703601 0.009340225 0.091784693 -0.22555637 0.16179235 -19.703601 0 1960600 -19.703601 -19.703601 -0.054362646 -0.1901645 -0.078570496 0.10564706 -19.703601 0 1960700 -19.703601 -19.703601 0.0034116594 -0.00021765712 -0.00041194507 0.01086458 -19.703601 0 1960800 -19.703601 -19.703601 -0.0027789199 -0.00047558235 -0.0084631174 0.00060194 -19.703601 0 1960900 -19.703601 -19.703601 0.00045496419 0.0037621768 -0.0016288101 -0.00076847417 -19.703601 0 1960989 -19.703601 -19.703601 -0.00048261864 -0.0012202311 -0.00098840519 0.00076078039 -19.703601 0 Loop time of 10.9595 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7018978132 -19.7036014045 -19.7036014045 Force two-norm initial, final = 0.231058 1.01592e-05 Force max component initial, final = 0.223124 5.11986e-06 Final line search alpha, max atom move = 1 5.11986e-06 Iterations, force evaluations = 718 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.676 | 10.676 | 10.676 | 0.0 | 97.42 Neigh | 0.062498 | 0.062498 | 0.062498 | 0.0 | 0.57 Comm | 0.061485 | 0.061485 | 0.061485 | 0.0 | 0.56 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.00 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.01 Other | | 0.158 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134773 ave 134773 max 134773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134773 Ave neighs/atom = 1161.84 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 : 1960989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960989 -19.685705 -19.685705 21.19242 5.557273 -3.2445502 61.264537 -19.685705 0 1961000 -19.687338 -19.687338 -25.418791 -36.147698 -37.092502 -3.0161731 -19.687338 0 1961100 -19.687835 -19.687835 3.1648065 3.573898 1.8391488 4.0813726 -19.687835 0 1961200 -19.687848 -19.687848 -0.049009513 -0.11014878 -0.079940367 0.043060612 -19.687848 0 1961300 -19.687848 -19.687848 -0.0084155427 0.018850579 -0.00040218142 -0.043695026 -19.687848 0 1961400 -19.687849 -19.687849 -0.014154677 -0.014511456 -0.014664013 -0.013288562 -19.687849 0 1961500 -19.687849 -19.687849 -0.044643352 -0.04295733 -0.097585917 0.0066131915 -19.687849 0 1961600 -19.687849 -19.687849 -3.9053925e-05 -0.0012944552 -0.00017732009 0.0013546135 -19.687849 0 1961700 -19.687849 -19.687849 -4.6382626e-05 -0.00060925125 -0.00086625854 0.0013363619 -19.687849 0 1961800 -19.687849 -19.687849 8.9003559e-05 0.0001428563 2.7463116e-05 9.6691256e-05 -19.687849 0 1961900 -19.687849 -19.687849 6.5407692e-05 1.0569262e-05 0.00011297485 7.2678969e-05 -19.687849 0 1961973 -19.687849 -19.687849 -8.6060125e-07 6.128154e-08 -4.2715044e-06 1.6284191e-06 -19.687849 0 Loop time of 15.0464 on 1 procs for 984 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6857050135 -19.6878487508 -19.6878487508 Force two-norm initial, final = 0.26307 2.00999e-08 Force max component initial, final = 0.257042 1.79319e-08 Final line search alpha, max atom move = 1 1.79319e-08 Iterations, force evaluations = 984 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.596 | 14.596 | 14.596 | 0.0 | 97.01 Neigh | 0.14556 | 0.14556 | 0.14556 | 0.0 | 0.97 Comm | 0.087311 | 0.087311 | 0.087311 | 0.0 | 0.58 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.01 Other | | 0.216 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134679 ave 134679 max 134679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134679 Ave neighs/atom = 1161.03 Neighbor list builds = 75 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1961973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961973 -19.669836 -19.669836 21.534177 2.8530589 -1.8260929 63.575565 -19.669836 0 1962000 -19.671819 -19.671819 0.25092139 -3.9963969 -6.958794 11.707955 -19.671819 0 1962100 -19.672062 -19.672062 0.29845465 0.37737497 0.38670632 0.13128267 -19.672062 0 1962200 -19.672074 -19.672074 -0.35508954 -0.29571979 0.15348697 -0.9230358 -19.672074 0 1962300 -19.672074 -19.672074 -0.025827512 0.068191262 -0.10395005 -0.041723746 -19.672074 0 1962400 -19.672074 -19.672074 0.0095570581 0.0037380038 0.0040197462 0.020913424 -19.672074 0 1962500 -19.672074 -19.672074 5.1540387e-05 -0.00034153019 -0.00035166668 0.00084781802 -19.672074 0 1962600 -19.672074 -19.672074 -0.0039406403 -0.0068460437 -0.0076487196 0.0026728425 -19.672074 0 1962700 -19.672074 -19.672074 -9.1534123e-05 -5.3860836e-05 -0.00016505144 -5.5690093e-05 -19.672074 0 1962800 -19.672074 -19.672074 1.2859187e-08 -0.00012400521 7.3679013e-06 0.00011667589 -19.672074 0 1962843 -19.672074 -19.672074 1.0126036e-06 4.98345e-05 4.2260168e-05 -8.9056857e-05 -19.672074 0 Loop time of 13.3264 on 1 procs for 870 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6698360929 -19.6720739617 -19.6720739617 Force two-norm initial, final = 0.271923 4.79452e-07 Force max component initial, final = 0.266892 3.73836e-07 Final line search alpha, max atom move = 1 3.73836e-07 Iterations, force evaluations = 870 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.92 | 12.92 | 12.92 | 0.0 | 96.95 Neigh | 0.13621 | 0.13621 | 0.13621 | 0.0 | 1.02 Comm | 0.077993 | 0.077993 | 0.077993 | 0.0 | 0.59 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.00092936 | 0.00092936 | 0.00092936 | 0.0 | 0.01 Other | | 0.1914 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134647 ave 134647 max 134647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134647 Ave neighs/atom = 1160.75 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 : 1962843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962843 -19.655175 -19.655175 20.438694 0.6573079 -0.88998021 61.548754 -19.655175 0 1962900 -19.657149 -19.657149 0.43103174 1.3996175 -0.96584668 0.85932441 -19.657149 0 1963000 -19.657237 -19.657237 0.059284133 0.016434754 0.098781281 0.062636364 -19.657237 0 1963100 -19.657237 -19.657237 -0.052571343 -0.12741405 0.0066430606 -0.036943041 -19.657237 0 1963200 -19.657237 -19.657237 -0.023651347 -0.081393048 -0.045074581 0.055513589 -19.657237 0 1963300 -19.657238 -19.657238 0.0079907573 -0.012004208 0.03165925 0.0043172291 -19.657238 0 1963400 -19.657238 -19.657238 0.00093656399 -0.0024626154 0.0028904387 0.0023818687 -19.657238 0 1963500 -19.657238 -19.657238 0.0032753329 0.0035309649 0.0041415303 0.0021535036 -19.657238 0 1963600 -19.657238 -19.657238 0.00055489807 0.0020565749 -0.0010532145 0.00066133381 -19.657238 0 1963700 -19.657238 -19.657238 0.001765851 0.00072352939 0.001635937 0.0029380866 -19.657238 0 1963800 -19.657238 -19.657238 0.00086468564 0.00035094602 0.00138113 0.00086198094 -19.657238 0 1963900 -19.657238 -19.657238 7.409864e-05 0.00025345654 -0.00025611423 0.00022495361 -19.657238 0 1964000 -19.657238 -19.657238 -1.175502e-05 -7.1034093e-05 0.0001903966 -0.00015462757 -19.657238 0 1964100 -19.657238 -19.657238 -0.00032231289 -0.00056759827 -0.00043260034 3.3259931e-05 -19.657238 0 1964176 -19.657238 -19.657238 -1.5947159e-05 -3.0040799e-05 -2.6735049e-06 -1.5127173e-05 -19.657238 0 Loop time of 20.3287 on 1 procs for 1333 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.655175165 -19.6572377919 -19.6572377919 Force two-norm initial, final = 0.262954 1.54095e-07 Force max component initial, final = 0.258542 1.2628e-07 Final line search alpha, max atom move = 1 1.2628e-07 Iterations, force evaluations = 1333 2662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.795 | 19.795 | 19.795 | 0.0 | 97.38 Neigh | 0.12415 | 0.12415 | 0.12415 | 0.0 | 0.61 Comm | 0.11441 | 0.11441 | 0.11441 | 0.0 | 0.56 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.0014713 | 0.0014713 | 0.0014713 | 0.0 | 0.01 Other | | 0.2929 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134512 ave 134512 max 134512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134512 Ave neighs/atom = 1159.59 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 : 1964176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964176 -19.642111 -19.642111 18.585822 -0.80367627 -0.29668431 56.857825 -19.642111 0 1964200 -19.643645 -19.643645 0.45881395 0.77426249 1.1799543 -0.57777496 -19.643645 0 1964300 -19.643852 -19.643852 -0.15570946 0.3438592 -2.0431459 1.2321583 -19.643852 0 1964400 -19.643858 -19.643858 -0.058964589 -0.035918753 -0.067006507 -0.073968507 -19.643858 0 1964500 -19.643858 -19.643858 -0.030731096 -0.005825697 0.035542281 -0.12190987 -19.643858 0 1964600 -19.643858 -19.643858 0.042249954 0.037492965 0.047127693 0.042129203 -19.643858 0 1964700 -19.643858 -19.643858 0.024692177 0.011995257 0.028770571 0.033310703 -19.643858 0 1964800 -19.643858 -19.643858 0.03295523 0.0088216842 0.025118263 0.064925743 -19.643858 0 1964900 -19.643858 -19.643858 0.0012144565 0.00047484988 0.0028232225 0.0003452971 -19.643858 0 1965000 -19.643858 -19.643858 4.7009575e-05 0.0022288558 -0.0019688158 -0.00011901126 -19.643858 0 1965100 -19.643858 -19.643858 -0.00057411049 -0.0019698367 0.00094345465 -0.00069594945 -19.643858 0 1965200 -19.643858 -19.643858 -2.6246714e-05 -2.1355837e-05 -2.8064736e-05 -2.9319569e-05 -19.643858 0 1965299 -19.643858 -19.643858 3.1745539e-06 1.4128249e-06 2.4569708e-06 5.653866e-06 -19.643858 0 Loop time of 17.11 on 1 procs for 1123 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6421108979 -19.6438582496 -19.6438582496 Force two-norm initial, final = 0.242923 2.67448e-08 Force max component initial, final = 0.238982 2.37634e-08 Final line search alpha, max atom move = 1 2.37634e-08 Iterations, force evaluations = 1123 2241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.639 | 16.639 | 16.639 | 0.0 | 97.25 Neigh | 0.12406 | 0.12406 | 0.12406 | 0.0 | 0.73 Comm | 0.097688 | 0.097688 | 0.097688 | 0.0 | 0.57 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0012398 | 0.0012398 | 0.0012398 | 0.0 | 0.01 Other | | 0.2473 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134379 ave 134379 max 134379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134379 Ave neighs/atom = 1158.44 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1965299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965299 -19.630767 -19.630767 16.277459 -1.7599548 -0.026828548 50.61916 -19.630767 0 1965300 -19.63084 -19.63084 -9.417273 -11.81751 -11.205644 -5.2286647 -19.63084 0 1965400 -19.632138 -19.632138 -0.1765855 0.010775195 -0.30698937 -0.23354234 -19.632138 0 1965500 -19.632155 -19.632155 0.28089247 0.2550028 0.24800029 0.33967432 -19.632155 0 1965600 -19.632155 -19.632155 -0.032730552 -0.010362301 -0.064669564 -0.023159789 -19.632155 0 1965700 -19.632156 -19.632156 -0.053881905 -0.084984931 0.03426483 -0.11092561 -19.632156 0 1965800 -19.632156 -19.632156 0.012419527 0.023618153 0.00076082253 0.012879607 -19.632156 0 1965900 -19.632156 -19.632156 -0.00076854753 -0.0019199805 0.0015380921 -0.0019237542 -19.632156 0 1966000 -19.632156 -19.632156 -0.00045544815 -0.00090353846 -0.0016657539 0.0012029479 -19.632156 0 1966100 -19.632156 -19.632156 0.00028636586 -0.00072316553 -0.0032586886 0.0048409517 -19.632156 0 1966200 -19.632156 -19.632156 0.00050880776 0.00027690122 0.00033225564 0.0009172664 -19.632156 0 1966282 -19.632156 -19.632156 -5.566095e-05 -0.00017825577 -0.00017342377 0.00018469668 -19.632156 0 Loop time of 14.9808 on 1 procs for 983 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6307673351 -19.6321556145 -19.6321556145 Force two-norm initial, final = 0.216404 1.41535e-06 Force max component initial, final = 0.212883 7.76745e-07 Final line search alpha, max atom move = 1 7.76745e-07 Iterations, force evaluations = 983 1963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.569 | 14.569 | 14.569 | 0.0 | 97.25 Neigh | 0.10847 | 0.10847 | 0.10847 | 0.0 | 0.72 Comm | 0.085355 | 0.085355 | 0.085355 | 0.0 | 0.57 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.01 Other | | 0.2163 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134358 ave 134358 max 134358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134358 Ave neighs/atom = 1158.26 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 : 1966282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966282 -19.621132 -19.621132 13.856246 -2.247182 0.13232389 43.683595 -19.621132 0 1966300 -19.622017 -19.622017 -0.4506571 -0.21148998 -0.67991242 -0.46056889 -19.622017 0 1966400 -19.62217 -19.62217 -0.33160776 -2.8846683 0.82662372 1.0632213 -19.62217 0 1966500 -19.622175 -19.622175 -0.044185318 -0.20992825 -0.11222168 0.18959398 -19.622175 0 1966600 -19.622176 -19.622176 -0.018620118 0.0053260386 -0.016772746 -0.044413645 -19.622176 0 1966700 -19.622176 -19.622176 0.030010176 -0.031579389 0.00038012914 0.12122979 -19.622176 0 1966800 -19.622176 -19.622176 0.0012800876 0.0015611263 1.7390866e-05 0.0022617456 -19.622176 0 1966900 -19.622176 -19.622176 0.00035892772 0.00018965548 0.0007534107 0.00013371698 -19.622176 0 1966991 -19.622176 -19.622176 1.0717321e-07 -3.8964184e-06 3.8056344e-06 4.1230368e-07 -19.622176 0 Loop time of 10.8474 on 1 procs for 709 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 = -19.6211318174 -19.622176042 -19.622176042 Force two-norm initial, final = 0.186922 7.81069e-08 Force max component initial, final = 0.183812 1.64039e-08 Final line search alpha, max atom move = 0.5 8.20195e-09 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.527 | 10.527 | 10.527 | 0.0 | 97.05 Neigh | 0.1006 | 0.1006 | 0.1006 | 0.0 | 0.93 Comm | 0.062658 | 0.062658 | 0.062658 | 0.0 | 0.58 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.00 Modify | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.01 Other | | 0.1562 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134238 ave 134238 max 134238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134238 Ave neighs/atom = 1157.22 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1966991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966991 -19.613134 -19.613134 11.490895 -2.3566432 0.17295365 36.656373 -19.613134 0 1967000 -19.613645 -19.613645 1.0518911 2.5265358 2.8574379 -2.2283005 -19.613645 0 1967100 -19.613875 -19.613875 -0.020119372 0.19015201 0.035066105 -0.28557623 -19.613875 0 1967200 -19.613878 -19.613878 0.077147254 -0.059242955 0.15245876 0.13822595 -19.613878 0 1967300 -19.613878 -19.613878 0.036909045 0.07974511 0.02933521 0.0016468166 -19.613878 0 1967400 -19.613878 -19.613878 0.0087580725 -0.0030143827 0.011705297 0.017583303 -19.613878 0 1967500 -19.613878 -19.613878 0.0032456478 -0.0019402676 0.0056236472 0.006053564 -19.613878 0 1967549 -19.613878 -19.613878 -0.00040539378 -0.0010020054 7.9113873e-05 -0.00029328978 -19.613878 0 Loop time of 8.57705 on 1 procs for 558 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6131339239 -19.6138783198 -19.6138783198 Force two-norm initial, final = 0.156994 5.50709e-06 Force max component initial, final = 0.154314 4.22007e-06 Final line search alpha, max atom move = 1 4.22007e-06 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.331 | 8.331 | 8.331 | 0.0 | 97.13 Neigh | 0.071878 | 0.071878 | 0.071878 | 0.0 | 0.84 Comm | 0.04956 | 0.04956 | 0.04956 | 0.0 | 0.58 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.01 Other | | 0.1238 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134202 ave 134202 max 134202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134202 Ave neighs/atom = 1156.91 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 : 1967549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967549 -19.60669 -19.60669 9.2361797 -2.1918509 0.17958767 29.720802 -19.60669 0 1967600 -19.607174 -19.607174 -2.3560933 -5.1145823 2.0967035 -4.0504012 -19.607174 0 1967700 -19.607187 -19.607187 -0.13258914 -0.21986702 -0.032011838 -0.14588856 -19.607187 0 1967800 -19.607187 -19.607187 0.011160519 -0.034769623 0.04341636 0.024834819 -19.607187 0 1967900 -19.607188 -19.607188 0.025275521 0.025792818 0.022108153 0.027925593 -19.607188 0 1968000 -19.607188 -19.607188 -0.0083827024 -0.018190761 -0.012507026 0.0055496794 -19.607188 0 1968100 -19.607188 -19.607188 0.00034418407 -0.0026780863 0.0021776678 0.0015329707 -19.607188 0 1968200 -19.607188 -19.607188 0.0023703092 0.0039069597 0.0015734637 0.0016305042 -19.607188 0 1968300 -19.607188 -19.607188 0.00071645571 -0.00048529088 -0.00037567226 0.0030103303 -19.607188 0 1968400 -19.607188 -19.607188 1.368615e-05 2.5575592e-06 1.8302104e-06 3.667068e-05 -19.607188 0 1968500 -19.607188 -19.607188 5.2479498e-05 2.5498695e-05 2.6104808e-05 0.00010583499 -19.607188 0 1968600 -19.607188 -19.607188 4.0287848e-06 3.6656576e-06 4.5810037e-06 3.8396929e-06 -19.607188 0 1968700 -19.607188 -19.607188 1.0305687e-09 -4.4287266e-08 2.20306e-08 2.5348372e-08 -19.607188 0 1968791 -19.607188 -19.607188 3.0133038e-09 7.6874601e-10 4.3100001e-09 3.9611654e-09 -19.607188 0 Loop time of 18.8321 on 1 procs for 1242 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6066904006 -19.60718794 -19.60718794 Force two-norm initial, final = 0.127395 2.48987e-11 Force max component initial, final = 0.125167 1.81567e-11 Final line search alpha, max atom move = 1 1.81567e-11 Iterations, force evaluations = 1242 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.408 | 18.408 | 18.408 | 0.0 | 97.75 Neigh | 0.046461 | 0.046461 | 0.046461 | 0.0 | 0.25 Comm | 0.10331 | 0.10331 | 0.10331 | 0.0 | 0.55 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.00 Modify | 0.0013375 | 0.0013375 | 0.0013375 | 0.0 | 0.01 Other | | 0.273 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134254 ave 134254 max 134254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134254 Ave neighs/atom = 1157.36 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 : 1968791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968791 -19.60172 -19.60172 7.1191003 -1.8382447 0.15733803 23.038207 -19.60172 0 1968800 -19.601926 -19.601926 0.76762626 1.695028 1.9157609 -1.3079101 -19.601926 0 1968900 -19.602023 -19.602023 -0.088104091 -0.081983906 -0.15830199 -0.024026381 -19.602023 0 1969000 -19.602024 -19.602024 -0.0010255962 0.0019325559 -0.002940246 -0.0020690986 -19.602024 0 1969100 -19.602024 -19.602024 0.0095244797 0.010101003 0.010115914 0.0083565227 -19.602024 0 1969200 -19.602024 -19.602024 -0.0011685859 -0.0020495649 0.0020750682 -0.003531261 -19.602024 0 1969300 -19.602024 -19.602024 -0.00047764175 -0.00055287358 -4.2517032e-05 -0.00083753464 -19.602024 0 1969344 -19.602024 -19.602024 5.0744587e-05 0.00012673428 0.00010142973 -7.5930254e-05 -19.602024 0 Loop time of 8.40859 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6017198373 -19.602024343 -19.602024343 Force two-norm initial, final = 0.0988121 7.68633e-07 Force max component initial, final = 0.0970563 5.34063e-07 Final line search alpha, max atom move = 1 5.34063e-07 Iterations, force evaluations = 553 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1962 | 8.1962 | 8.1962 | 0.0 | 97.47 Neigh | 0.042508 | 0.042508 | 0.042508 | 0.0 | 0.51 Comm | 0.047223 | 0.047223 | 0.047223 | 0.0 | 0.56 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.00 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.01 Other | | 0.1219 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134285 ave 134285 max 134285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134285 Ave neighs/atom = 1157.63 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 : 1969344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969344 -19.598152 -19.598152 5.08582 -1.4005986 0.12743915 16.53062 -19.598152 0 1969400 -19.598309 -19.598309 -0.15468262 -0.32313932 -0.036999342 -0.10390921 -19.598309 0 1969500 -19.598314 -19.598314 -0.0021136566 -0.025348853 -0.080078688 0.099086572 -19.598314 0 1969600 -19.598314 -19.598314 -0.038702682 0.050618237 -0.02354971 -0.14317657 -19.598314 0 1969700 -19.598314 -19.598314 -0.0028417279 0.015696371 0.031160854 -0.055382409 -19.598314 0 1969800 -19.598314 -19.598314 0.0010542188 0.0011616772 -0.0030730226 0.0050740017 -19.598314 0 1969900 -19.598314 -19.598314 0.00012550226 0.00035452994 -0.0010032185 0.0010251954 -19.598314 0 1969950 -19.598314 -19.598314 1.1706668e-05 -0.00021842907 0.0011846812 -0.00093113216 -19.598314 0 Loop time of 9.21614 on 1 procs for 606 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5981520657 -19.5983143369 -19.5983143369 Force two-norm initial, final = 0.0709559 7.16624e-06 Force max component initial, final = 0.0696591 4.99305e-06 Final line search alpha, max atom move = 1 4.99305e-06 Iterations, force evaluations = 606 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9799 | 8.9799 | 8.9799 | 0.0 | 97.44 Neigh | 0.050115 | 0.050115 | 0.050115 | 0.0 | 0.54 Comm | 0.051819 | 0.051819 | 0.051819 | 0.0 | 0.56 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.00 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.01 Other | | 0.1335 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134265 ave 134265 max 134265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134265 Ave neighs/atom = 1157.46 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 : 1969950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969950 -19.595932 -19.595932 3.1375534 -0.92041291 0.086144854 10.246928 -19.595932 0 1970000 -19.595995 -19.595995 0.013665207 -0.2055007 -0.0059543929 0.25245072 -19.595995 0 1970100 -19.595999 -19.595999 0.22080574 -0.080465111 0.56680379 0.17607854 -19.595999 0 1970200 -19.595999 -19.595999 0.14358569 0.16558641 0.15184688 0.11332379 -19.595999 0 1970300 -19.595999 -19.595999 -0.009675537 -0.016114833 0.0068978558 -0.019809634 -19.595999 0 1970400 -19.595999 -19.595999 0.0045067421 0.0064549625 0.00130958 0.0057556838 -19.595999 0 1970500 -19.595999 -19.595999 -5.7137331e-05 -1.9856996e-05 -8.4336754e-05 -6.7218242e-05 -19.595999 0 1970600 -19.595999 -19.595999 2.6194476e-05 4.6314637e-06 1.4238328e-05 5.9713637e-05 -19.595999 0 1970700 -19.595999 -19.595999 2.6039383e-06 2.9179977e-06 3.0544498e-06 1.8393673e-06 -19.595999 0 1970800 -19.595999 -19.595999 5.835829e-07 4.9115377e-07 4.8208469e-07 7.7751025e-07 -19.595999 0 1970813 -19.595999 -19.595999 -1.507131e-06 -8.3507599e-07 -1.0758077e-06 -2.6105093e-06 -19.595999 0 Loop time of 13.0473 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5959316993 -19.5959991299 -19.5959991299 Force two-norm initial, final = 0.0440486 1.2456e-08 Force max component initial, final = 0.0431883 1.10027e-08 Final line search alpha, max atom move = 1 1.10027e-08 Iterations, force evaluations = 863 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.762 | 12.762 | 12.762 | 0.0 | 97.82 Neigh | 0.023168 | 0.023168 | 0.023168 | 0.0 | 0.18 Comm | 0.070968 | 0.070968 | 0.070968 | 0.0 | 0.54 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.01 Other | | 0.1897 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134273 ave 134273 max 134273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134273 Ave neighs/atom = 1157.53 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 : 1970813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970813 -19.595025 -19.595025 1.3044503 -0.35609911 0.020676919 4.248773 -19.595025 0 1970900 -19.595041 -19.595041 -0.034494281 0.084929903 -0.064593177 -0.12381957 -19.595041 0 1971000 -19.595041 -19.595041 0.028643264 0.076812511 0.090935015 -0.081817733 -19.595041 0 1971100 -19.595041 -19.595041 0.017952534 0.035361802 0.059641425 -0.041145624 -19.595041 0 1971200 -19.595042 -19.595042 0.014556989 0.041534541 0.0095930261 -0.0074565997 -19.595042 0 1971300 -19.595042 -19.595042 0.0026635039 -0.0093691967 0.016905875 0.00045383379 -19.595042 0 1971400 -19.595042 -19.595042 0.0062070428 -0.0025980902 0.015137787 0.0060814318 -19.595042 0 1971500 -19.595042 -19.595042 0.0098451826 0.0034978377 0.013798622 0.012239088 -19.595042 0 1971600 -19.595042 -19.595042 -0.0017001673 -0.0036262121 0.0042333022 -0.0057075919 -19.595042 0 1971700 -19.595042 -19.595042 1.2000423e-06 -6.1483824e-06 3.7413849e-06 6.0071245e-06 -19.595042 0 1971800 -19.595042 -19.595042 -3.7604381e-07 -1.0002557e-07 1.1797088e-07 -1.1460767e-06 -19.595042 0 1971870 -19.595042 -19.595042 -2.814369e-09 -7.2889928e-09 3.4015221e-09 -4.5556363e-09 -19.595042 0 Loop time of 15.9991 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5950247901 -19.5950417186 -19.5950417186 Force two-norm initial, final = 0.0183783 5.53227e-10 Force max component initial, final = 0.0179097 1.16571e-10 Final line search alpha, max atom move = 0.5 5.82857e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.663 | 15.663 | 15.663 | 0.0 | 97.90 Neigh | 0.015471 | 0.015471 | 0.015471 | 0.0 | 0.10 Comm | 0.086432 | 0.086432 | 0.086432 | 0.0 | 0.54 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.01 Other | | 0.2331 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134309 ave 134309 max 134309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134309 Ave neighs/atom = 1157.84 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 : 1971870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971870 -19.595418 -19.595418 -0.50695529 0.16715606 -0.046262552 -1.6417594 -19.595418 0 1971900 -19.595425 -19.595425 0.11156659 0.16716597 0.14703085 0.02050295 -19.595425 0 1972000 -19.595426 -19.595426 0.014625072 -0.12355356 0.18954421 -0.022115437 -19.595426 0 1972100 -19.595426 -19.595426 -0.042790269 -0.063602574 0.097634215 -0.16240245 -19.595426 0 1972200 -19.595426 -19.595426 0.0011432601 -0.0099958077 0.047248439 -0.033822851 -19.595426 0 1972300 -19.595426 -19.595426 -0.0036273152 -0.0035730764 -0.0035302757 -0.0037785933 -19.595426 0 1972400 -19.595426 -19.595426 -0.0016907829 -0.0047765706 0.001674477 -0.0019702551 -19.595426 0 1972500 -19.595426 -19.595426 -1.1246251e-05 4.290382e-05 -6.1613082e-05 -1.5029491e-05 -19.595426 0 1972576 -19.595426 -19.595426 1.3295482e-07 8.6042063e-08 -3.0927244e-07 6.2209483e-07 -19.595426 0 Loop time of 10.6991 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5954179893 -19.595426025 -19.595426025 Force two-norm initial, final = 0.00742658 2.64835e-07 Force max component initial, final = 0.0069208 6.60137e-08 Final line search alpha, max atom move = 0.5 3.30068e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.477 | 10.477 | 10.477 | 0.0 | 97.92 Neigh | 0.007756 | 0.007756 | 0.007756 | 0.0 | 0.07 Comm | 0.057595 | 0.057595 | 0.057595 | 0.0 | 0.54 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.01 Other | | 0.156 | | | 1.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134277 ave 134277 max 134277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134277 Ave neighs/atom = 1157.56 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 : 1972576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972576 -19.59712 -19.59712 -2.2641498 0.66464324 -0.087034479 -7.3700581 -19.59712 0 1972600 -19.597154 -19.597154 -0.43735509 -0.72073881 -0.44856809 -0.14275837 -19.597154 0 1972700 -19.597158 -19.597158 -0.11055795 -0.16616989 -0.15760341 -0.0079005591 -19.597158 0 1972800 -19.597159 -19.597159 -0.01853378 0.11111342 -0.033851529 -0.13286323 -19.597159 0 1972900 -19.597159 -19.597159 0.08807181 0.07482957 0.1574433 0.031942565 -19.597159 0 1973000 -19.597159 -19.597159 0.027912976 0.037614562 0.00565482 0.040469547 -19.597159 0 1973100 -19.597159 -19.597159 0.0017146544 -0.0060394842 0.0091849744 0.0019984729 -19.597159 0 1973200 -19.597159 -19.597159 1.1929677e-05 -7.20881e-06 3.4248439e-05 8.7494011e-06 -19.597159 0 1973300 -19.597159 -19.597159 6.8136839e-06 -4.8770817e-06 1.520607e-05 1.0112064e-05 -19.597159 0 1973400 -19.597159 -19.597159 2.5005156e-07 4.3171589e-07 5.0152581e-07 -1.8308703e-07 -19.597159 0 1973500 -19.597159 -19.597159 2.4812206e-09 -2.6315592e-09 1.4022129e-09 8.673008e-09 -19.597159 0 1973528 -19.597159 -19.597159 1.973315e-10 1.8971974e-10 -1.4330981e-11 4.1660574e-10 -19.597159 0 Loop time of 14.4357 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5971197171 -19.597159162 -19.597159162 Force two-norm initial, final = 0.0317117 3.15721e-12 Force max component initial, final = 0.0310677 1.75615e-12 Final line search alpha, max atom move = 1 1.75615e-12 Iterations, force evaluations = 952 1903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.116 | 14.116 | 14.116 | 0.0 | 97.79 Neigh | 0.029418 | 0.029418 | 0.029418 | 0.0 | 0.20 Comm | 0.078742 | 0.078742 | 0.078742 | 0.0 | 0.55 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.00 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.01 Other | | 0.2099 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134216 ave 134216 max 134216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134216 Ave neighs/atom = 1157.03 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 : 1973528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973528 -19.600157 -19.600157 -3.9770817 1.1322834 -0.1332864 -12.930242 -19.600157 0 1973600 -19.600266 -19.600266 -0.055568903 -0.14882145 -0.013065253 -0.0048200028 -19.600266 0 1973700 -19.600268 -19.600268 0.019388862 0.036694589 0.0087463026 0.012725694 -19.600268 0 1973800 -19.600268 -19.600268 -0.0089126966 -0.0066677013 -0.0027571686 -0.01731322 -19.600268 0 1973900 -19.600268 -19.600268 -2.68032e-05 -3.4671066e-05 -8.24557e-05 3.6717167e-05 -19.600268 0 1974000 -19.600268 -19.600268 -0.00031348532 -0.00027877771 -0.0002577937 -0.00040388455 -19.600268 0 1974100 -19.600268 -19.600268 -2.9195313e-06 4.2900267e-06 2.5297533e-06 -1.5578374e-05 -19.600268 0 1974200 -19.600268 -19.600268 3.4688502e-07 1.4288176e-06 4.5177649e-07 -8.3993901e-07 -19.600268 0 1974234 -19.600268 -19.600268 -1.0817629e-09 -3.1881463e-09 2.000126e-09 -2.0572683e-09 -19.600268 0 Loop time of 10.7235 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6001571282 -19.6002679538 -19.6002679538 Force two-norm initial, final = 0.0555298 3.1133e-10 Force max component initial, final = 0.0545011 6.35947e-11 Final line search alpha, max atom move = 0.5 3.17973e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.465 | 10.465 | 10.465 | 0.0 | 97.59 Neigh | 0.042273 | 0.042273 | 0.042273 | 0.0 | 0.39 Comm | 0.059501 | 0.059501 | 0.059501 | 0.0 | 0.55 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.00 Modify | 0.00079894 | 0.00079894 | 0.00079894 | 0.0 | 0.01 Other | | 0.1556 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134243 ave 134243 max 134243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134243 Ave neighs/atom = 1157.27 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 : 1974234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974234 -19.604579 -19.604579 -5.7003043 1.5051979 -0.16329223 -18.442819 -19.604579 0 1974300 -19.604795 -19.604795 0.17340799 -0.4415633 0.97309092 -0.011303648 -19.604795 0 1974400 -19.604802 -19.604802 0.00026835939 -0.008100228 0.010723834 -0.0018185278 -19.604802 0 1974500 -19.604802 -19.604802 -0.014887652 -0.012064367 -0.012765489 -0.019833099 -19.604802 0 1974600 -19.604802 -19.604802 -0.015472079 -0.019731206 -0.0092369186 -0.017448113 -19.604802 0 1974700 -19.604802 -19.604802 0.0024674813 0.00016681206 0.011148994 -0.0039133622 -19.604802 0 1974800 -19.604802 -19.604802 -0.0002250155 -0.00022920977 -0.00025927771 -0.000186559 -19.604802 0 1974900 -19.604802 -19.604802 -8.987982e-06 -0.00029513991 -7.587636e-05 0.00034405232 -19.604802 0 1974940 -19.604802 -19.604802 1.199203e-06 -3.2261063e-07 4.038719e-06 -1.1849937e-07 -19.604802 0 Loop time of 10.7564 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6045789941 -19.604801907 -19.604801907 Force two-norm initial, final = 0.0791256 2.70462e-07 Force max component initial, final = 0.0777241 5.74953e-08 Final line search alpha, max atom move = 0.5 2.87476e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.47 | 10.47 | 10.47 | 0.0 | 97.34 Neigh | 0.068914 | 0.068914 | 0.068914 | 0.0 | 0.64 Comm | 0.061073 | 0.061073 | 0.061073 | 0.0 | 0.57 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.01 Other | | 0.1554 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134233 ave 134233 max 134233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134233 Ave neighs/atom = 1157.18 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 : 1974940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974940 -19.610452 -19.610452 -7.4327441 1.7697509 -0.20080318 -23.86718 -19.610452 0 1975000 -19.610809 -19.610809 -1.9144919 -3.0906383 -0.81334483 -1.8394925 -19.610809 0 1975100 -19.610828 -19.610828 0.040589151 0.32945874 -0.10199297 -0.10569832 -19.610828 0 1975200 -19.610829 -19.610829 -0.0088221001 -0.014504635 -0.0053159856 -0.00664568 -19.610829 0 1975300 -19.610829 -19.610829 -0.00042080783 0.0026572891 -0.0034386099 -0.00048110264 -19.610829 0 1975400 -19.610829 -19.610829 0.00021482198 0.0031583978 -0.0027668985 0.00025296666 -19.610829 0 1975500 -19.610829 -19.610829 1.6626105e-06 8.3694556e-06 -4.8068147e-06 1.4251906e-06 -19.610829 0 1975600 -19.610829 -19.610829 1.3683804e-05 3.9984517e-05 -1.2079461e-05 1.3146357e-05 -19.610829 0 1975646 -19.610829 -19.610829 7.5592321e-10 4.4715478e-08 -3.8419165e-08 -4.0285434e-09 -19.610829 0 Loop time of 10.7312 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6104518203 -19.6108286442 -19.6108286442 Force two-norm initial, final = 0.102316 5.2446e-09 Force max component initial, final = 0.100561 1.28784e-09 Final line search alpha, max atom move = 0.5 6.43922e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.457 | 10.457 | 10.457 | 0.0 | 97.44 Neigh | 0.057565 | 0.057565 | 0.057565 | 0.0 | 0.54 Comm | 0.060272 | 0.060272 | 0.060272 | 0.0 | 0.56 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.00 Modify | 0.00074553 | 0.00074553 | 0.00074553 | 0.0 | 0.01 Other | | 0.1555 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134321 ave 134321 max 134321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134321 Ave neighs/atom = 1157.94 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 : 1975646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975646 -19.617855 -19.617855 -9.1534924 1.9322558 -0.22662856 -29.166104 -19.617855 0 1975700 -19.618401 -19.618401 -1.5406754 -0.49521538 -2.7505475 -1.3762634 -19.618401 0 1975800 -19.618427 -19.618427 -0.013154773 0.085855112 0.014738122 -0.14005755 -19.618427 0 1975900 -19.618428 -19.618428 0.011684236 -0.033473028 -0.053097296 0.12162303 -19.618428 0 1976000 -19.618428 -19.618428 -0.025754745 -0.032125874 -0.021245187 -0.023893174 -19.618428 0 1976100 -19.618428 -19.618428 0.0009059733 -0.00034439315 -0.00079401126 0.0038563243 -19.618428 0 1976200 -19.618428 -19.618428 0.00067421411 0.00073282329 0.0013133078 -2.3488698e-05 -19.618428 0 1976300 -19.618428 -19.618428 2.9205749e-05 3.335938e-05 1.2329867e-05 4.1928e-05 -19.618428 0 1976357 -19.618428 -19.618428 6.9285698e-11 -2.5037902e-08 -1.2881714e-07 1.540629e-07 -19.618428 0 Loop time of 10.8455 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6178553281 -19.6184281378 -19.6184281378 Force two-norm initial, final = 0.124948 2.01415e-09 Force max component initial, final = 0.12285 6.48922e-10 Final line search alpha, max atom move = 0.5 3.24461e-10 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.55 | 10.55 | 10.55 | 0.0 | 97.27 Neigh | 0.076704 | 0.076704 | 0.076704 | 0.0 | 0.71 Comm | 0.061825 | 0.061825 | 0.061825 | 0.0 | 0.57 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.01 Other | | 0.1565 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134343 ave 134343 max 134343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134343 Ave neighs/atom = 1158.13 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 : 1976357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976357 -19.626869 -19.626869 -10.882869 1.8885983 -0.17968302 -34.357522 -19.626869 0 1976400 -19.627633 -19.627633 -0.082299768 0.38781179 -0.020462575 -0.61424852 -19.627633 0 1976500 -19.627676 -19.627676 -0.041910392 -0.58623495 0.28632263 0.17418114 -19.627676 0 1976600 -19.627679 -19.627679 -0.029574367 0.0048663373 -0.14440127 0.050811837 -19.627679 0 1976700 -19.627679 -19.627679 -0.026210161 0.018513246 0.022965352 -0.12010908 -19.627679 0 1976800 -19.627679 -19.627679 0.02991705 0.029087845 0.015385618 0.045277688 -19.627679 0 1976900 -19.627679 -19.627679 0.0047774177 0.0033270037 0.0063361572 0.0046690922 -19.627679 0 1977000 -19.627679 -19.627679 0.016025977 0.020868466 0.011376392 0.015833074 -19.627679 0 1977100 -19.627679 -19.627679 -0.00031051361 0.00069702513 0.00079529225 -0.0024238582 -19.627679 0 1977200 -19.627679 -19.627679 0.00027003785 0.0036651218 0.0042932633 -0.0071482715 -19.627679 0 1977300 -19.627679 -19.627679 0.00015610056 0.00029985257 0.00031323043 -0.00014478133 -19.627679 0 1977400 -19.627679 -19.627679 6.9659478e-06 1.4597059e-05 1.55871e-05 -9.2863153e-06 -19.627679 0 1977500 -19.627679 -19.627679 -7.6078311e-05 -5.7253133e-05 -7.7985089e-05 -9.2996712e-05 -19.627679 0 1977600 -19.627679 -19.627679 4.2875383e-06 1.1472922e-05 -3.5015221e-06 4.8912149e-06 -19.627679 0 1977700 -19.627679 -19.627679 -8.2669616e-07 5.326137e-06 -3.8832308e-06 -3.9229947e-06 -19.627679 0 1977800 -19.627679 -19.627679 2.8711643e-07 -5.7907868e-08 5.3200405e-07 3.872531e-07 -19.627679 0 1977824 -19.627679 -19.627679 -1.3940512e-07 -1.5857031e-07 4.097356e-07 -6.6938066e-07 -19.627679 0 Loop time of 22.2846 on 1 procs for 1467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6268689755 -19.6276792853 -19.6276792853 Force two-norm initial, final = 0.147065 3.43429e-09 Force max component initial, final = 0.144663 2.81844e-09 Final line search alpha, max atom move = 1 2.81844e-09 Iterations, force evaluations = 1467 2929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.72 | 21.72 | 21.72 | 0.0 | 97.47 Neigh | 0.11498 | 0.11498 | 0.11498 | 0.0 | 0.52 Comm | 0.12502 | 0.12502 | 0.12502 | 0.0 | 0.56 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.00 Modify | 0.0016251 | 0.0016251 | 0.0016251 | 0.0 | 0.01 Other | | 0.3227 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134384 ave 134384 max 134384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134384 Ave neighs/atom = 1158.48 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1977824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977824 -19.637557 -19.637557 -12.660593 1.5410139 -0.10849519 -39.414298 -19.637557 0 1977900 -19.638596 -19.638596 0.84224277 -2.3815692 0.90289393 4.0054036 -19.638596 0 1978000 -19.638641 -19.638641 -0.025188611 0.064133177 -0.29613098 0.15643197 -19.638641 0 1978100 -19.638641 -19.638641 0.011805638 0.035005599 -0.037704058 0.038115372 -19.638641 0 1978200 -19.638642 -19.638642 0.013962421 0.019245589 0.00083737838 0.021804296 -19.638642 0 1978300 -19.638642 -19.638642 0.0012825988 0.0036908476 -0.0034618005 0.0036187493 -19.638642 0 1978400 -19.638642 -19.638642 0.0014273043 0.0039893834 -0.006715437 0.0070079665 -19.638642 0 1978500 -19.638642 -19.638642 0.0012668635 0.004109897 0.0010385919 -0.0013478983 -19.638642 0 1978600 -19.638642 -19.638642 -0.00022073107 -0.00060365279 -6.0573422e-05 2.0330007e-06 -19.638642 0 1978700 -19.638642 -19.638642 -0.00032805639 -0.0012358891 -8.4522362e-05 0.00033624227 -19.638642 0 1978800 -19.638642 -19.638642 -0.00014789462 -0.00023488683 -0.00028386141 7.5064386e-05 -19.638642 0 1978881 -19.638642 -19.638642 -1.6226217e-09 -8.1860662e-08 7.5564976e-08 1.4278206e-09 -19.638642 0 Loop time of 16.1519 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6375572565 -19.6386416144 -19.6386416144 Force two-norm initial, final = 0.168549 3.09865e-09 Force max component initial, final = 0.165881 7.91331e-10 Final line search alpha, max atom move = 0.5 3.95666e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.686 | 15.686 | 15.686 | 0.0 | 97.12 Neigh | 0.13808 | 0.13808 | 0.13808 | 0.0 | 0.85 Comm | 0.093174 | 0.093174 | 0.093174 | 0.0 | 0.58 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0011759 | 0.0011759 | 0.0011759 | 0.0 | 0.01 Other | | 0.2331 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134420 ave 134420 max 134420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134420 Ave neighs/atom = 1158.79 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 : 1978881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978881 -19.649938 -19.649938 -14.292589 0.96126893 0.064721129 -43.903756 -19.649938 0 1978900 -19.651084 -19.651084 6.9921405 2.1397983 10.526839 8.3097838 -19.651084 0 1979000 -19.651311 -19.651311 0.71339842 -0.75004121 1.4020552 1.4881813 -19.651311 0 1979100 -19.651315 -19.651315 0.071866742 0.074347051 0.017388831 0.12386434 -19.651315 0 1979200 -19.651315 -19.651315 0.008829307 -0.021464177 0.053302425 -0.0053503261 -19.651315 0 1979300 -19.651315 -19.651315 -0.0037303577 -0.015683467 0.004304229 0.00018816535 -19.651315 0 1979400 -19.651315 -19.651315 -0.00095371523 -3.7212491e-05 0.00068511455 -0.0035090478 -19.651315 0 1979444 -19.651315 -19.651315 -0.00028741111 -0.00032320403 -0.00049528286 -4.3746444e-05 -19.651315 0 Loop time of 8.64073 on 1 procs for 563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6499384877 -19.6513153214 -19.6513153214 Force two-norm initial, final = 0.187626 2.51004e-06 Force max component initial, final = 0.184683 2.0824e-06 Final line search alpha, max atom move = 1 2.0824e-06 Iterations, force evaluations = 563 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.361 | 8.361 | 8.361 | 0.0 | 96.76 Neigh | 0.10343 | 0.10343 | 0.10343 | 0.0 | 1.20 Comm | 0.051444 | 0.051444 | 0.051444 | 0.0 | 0.60 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.01 Other | | 0.1241 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134492 ave 134492 max 134492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134492 Ave neighs/atom = 1159.41 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 : 1979444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979444 -19.663913 -19.663913 -15.703812 0.012577162 0.41665314 -47.540667 -19.663913 0 1979500 -19.665483 -19.665483 -1.5513546 -1.2408358 -3.3724943 -0.040733682 -19.665483 0 1979600 -19.665566 -19.665566 -0.13777202 0.10445245 -0.37716646 -0.14060205 -19.665566 0 1979700 -19.665566 -19.665566 0.11290491 0.23818555 0.1180502 -0.017521024 -19.665566 0 1979800 -19.665566 -19.665566 -0.0010675722 0.0075037448 0.0028292636 -0.013535725 -19.665566 0 1979900 -19.665566 -19.665566 0.0011711278 0.0007977976 0.0021071042 0.0006084817 -19.665566 0 1980000 -19.665566 -19.665566 2.5386905e-05 0.00021869431 -0.00014746118 4.9275908e-06 -19.665566 0 1980040 -19.665566 -19.665566 1.2441583e-05 -1.009519e-05 1.854806e-05 2.8871878e-05 -19.665566 0 Loop time of 9.26347 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6639128672 -19.6655664943 -19.6655664943 Force two-norm initial, final = 0.203106 1.72542e-07 Force max component initial, final = 0.19987 1.21388e-07 Final line search alpha, max atom move = 1 1.21388e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.868 | 8.868 | 8.868 | 0.0 | 95.73 Neigh | 0.20334 | 0.20334 | 0.20334 | 0.0 | 2.20 Comm | 0.05947 | 0.05947 | 0.05947 | 0.0 | 0.64 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.00 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.01 Other | | 0.1317 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134648 ave 134648 max 134648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134648 Ave neighs/atom = 1160.76 Neighbor list builds = 106 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 : 1980040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980040 -19.679168 -19.679168 -16.734999 -1.4174423 0.99215153 -49.779706 -19.679168 0 1980100 -19.680955 -19.680955 3.3854208 5.2082112 3.5333533 1.4146981 -19.680955 0 1980200 -19.68102 -19.68102 0.021618437 0.2541359 -0.23018914 0.040908556 -19.68102 0 1980300 -19.681021 -19.681021 0.037100977 0.30645124 0.050478471 -0.24562678 -19.681021 0 1980400 -19.681022 -19.681022 -0.013452194 -0.010529495 -0.0083239113 -0.021503176 -19.681022 0 1980500 -19.681022 -19.681022 -0.0022544054 -0.0037701122 -0.0096234236 0.0066303195 -19.681022 0 1980600 -19.681022 -19.681022 0.00069717304 -0.00084067972 0.00066087624 0.0022713226 -19.681022 0 1980700 -19.681022 -19.681022 0.0010906723 0.00099952756 0.0012116823 0.0010608071 -19.681022 0 1980800 -19.681022 -19.681022 0.00011031759 0.00031274912 0.00023729721 -0.00021909357 -19.681022 0 1980854 -19.681022 -19.681022 2.5486149e-05 6.5422209e-05 5.5000295e-05 -4.3964058e-05 -19.681022 0 Loop time of 12.52 on 1 procs for 814 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6791675463 -19.6810215469 -19.6810215469 Force two-norm initial, final = 0.212764 4.06338e-07 Force max component initial, final = 0.209159 2.74683e-07 Final line search alpha, max atom move = 1 2.74683e-07 Iterations, force evaluations = 814 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.098 | 12.098 | 12.098 | 0.0 | 96.63 Neigh | 0.16699 | 0.16699 | 0.16699 | 0.0 | 1.33 Comm | 0.07501 | 0.07501 | 0.07501 | 0.0 | 0.60 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.00 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.01 Other | | 0.1792 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134732 ave 134732 max 134732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134732 Ave neighs/atom = 1161.48 Neighbor list builds = 87 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 : 1980854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980854 -19.695039 -19.695039 -17.023324 -3.2961461 1.9669417 -49.740767 -19.695039 0 1980900 -19.696804 -19.696804 0.39780028 0.29691364 0.68561529 0.21087191 -19.696804 0 1981000 -19.696922 -19.696922 -0.27552303 -0.071031504 -0.33853694 -0.41700064 -19.696922 0 1981100 -19.696924 -19.696924 0.073302344 0.26680589 0.010224043 -0.057122897 -19.696924 0 1981200 -19.696924 -19.696924 0.010966927 0.038870621 0.013016311 -0.018986153 -19.696924 0 1981300 -19.696924 -19.696924 0.073917565 0.065626736 0.04183923 0.11428673 -19.696924 0 1981400 -19.696924 -19.696924 -0.0018523999 -0.0094074229 0.0017962371 0.0020539861 -19.696924 0 1981500 -19.696924 -19.696924 0.00073403228 0.0062025075 0.0087303817 -0.012730792 -19.696924 0 1981600 -19.696924 -19.696924 0.0080842127 -0.0093417985 0.013995979 0.019598458 -19.696924 0 1981700 -19.696924 -19.696924 -0.0022741122 -0.0025658408 -0.006947321 0.0026908252 -19.696924 0 1981800 -19.696924 -19.696924 -0.00090371705 -0.00049457287 -0.0013270105 -0.0008895678 -19.696924 0 1981900 -19.696924 -19.696924 -7.3772357e-06 7.4749477e-06 -1.3296208e-05 -1.6310447e-05 -19.696924 0 1981911 -19.696924 -19.696924 -1.5192534e-07 -1.4405356e-07 -2.2558234e-07 -8.614012e-08 -19.696924 0 Loop time of 16.1932 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6950392034 -19.6969241608 -19.6969241608 Force two-norm initial, final = 0.213065 3.99369e-08 Force max component initial, final = 0.208867 8.40485e-09 Final line search alpha, max atom move = 0.5 4.20243e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.735 | 15.735 | 15.735 | 0.0 | 97.17 Neigh | 0.13204 | 0.13204 | 0.13204 | 0.0 | 0.82 Comm | 0.092574 | 0.092574 | 0.092574 | 0.0 | 0.57 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.001132 | 0.001132 | 0.001132 | 0.0 | 0.01 Other | | 0.2324 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134851 ave 134851 max 134851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134851 Ave neighs/atom = 1162.51 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 : 1981911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981911 -19.710362 -19.710362 -16.122214 -5.6254817 3.4237417 -46.164902 -19.710362 0 1982000 -19.711992 -19.711992 0.8301008 0.75595574 0.98606261 0.74828403 -19.711992 0 1982100 -19.712017 -19.712017 0.021817679 0.0086931716 0.016708493 0.040051373 -19.712017 0 1982200 -19.712017 -19.712017 0.0091237108 0.048189668 0.029523692 -0.050342227 -19.712017 0 1982300 -19.712018 -19.712018 -0.016969582 -0.21188212 0.0029476983 0.15802567 -19.712018 0 1982400 -19.712018 -19.712018 -0.023151185 -0.023943927 -0.0021755383 -0.043334089 -19.712018 0 1982500 -19.712018 -19.712018 -0.00017485253 -0.00055350666 -0.00025546862 0.00028441769 -19.712018 0 1982600 -19.712018 -19.712018 0.00013151924 3.147218e-05 0.00013766342 0.00022542213 -19.712018 0 Loop time of 10.5847 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7103622538 -19.712017551 -19.712017551 Force two-norm initial, final = 0.199122 1.14291e-06 Force max component initial, final = 0.193735 9.46106e-07 Final line search alpha, max atom move = 1 9.46106e-07 Iterations, force evaluations = 689 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.258 | 10.258 | 10.258 | 0.0 | 96.92 Neigh | 0.11193 | 0.11193 | 0.11193 | 0.0 | 1.06 Comm | 0.061955 | 0.061955 | 0.061955 | 0.0 | 0.59 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00077224 | 0.00077224 | 0.00077224 | 0.0 | 0.01 Other | | 0.1517 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134943 ave 134943 max 134943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134943 Ave neighs/atom = 1163.3 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1982600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982600 -19.723462 -19.723462 -13.629644 -8.1257052 5.4419382 -38.205165 -19.723462 0 1982700 -19.724611 -19.724611 0.21449287 -0.48555587 0.50998769 0.6190468 -19.724611 0 1982800 -19.724619 -19.724619 -0.071137755 -0.065156513 -0.089308979 -0.058947775 -19.724619 0 1982900 -19.724619 -19.724619 -0.065885793 -0.080124016 -0.18919729 0.07166393 -19.724619 0 1983000 -19.724619 -19.724619 -0.010570664 0.017156642 0.041578795 -0.090447429 -19.724619 0 1983100 -19.724619 -19.724619 -0.0036911398 0.0066019405 -0.0081883184 -0.0094870415 -19.724619 0 1983200 -19.724619 -19.724619 -0.001907453 -0.0012864232 -0.0024565291 -0.0019794066 -19.724619 0 1983300 -19.724619 -19.724619 -0.0057323083 -0.0083813795 -0.004314763 -0.0045007825 -19.724619 0 1983400 -19.724619 -19.724619 6.5309612e-05 4.3899319e-05 8.0144781e-05 7.1884734e-05 -19.724619 0 1983500 -19.724619 -19.724619 -1.3441181e-06 3.4303442e-06 -2.4697708e-06 -4.9929278e-06 -19.724619 0 1983600 -19.724619 -19.724619 -4.6934164e-07 -6.0623867e-07 -5.9130063e-07 -2.1048562e-07 -19.724619 0 1983700 -19.724619 -19.724619 -6.1725413e-08 -5.6210316e-08 -5.9906925e-08 -6.9058998e-08 -19.724619 0 1983800 -19.724619 -19.724619 -1.2712872e-08 -3.4389827e-08 -4.9999982e-08 4.6251193e-08 -19.724619 0 1983900 -19.724619 -19.724619 -2.9693236e-11 -1.8246034e-10 -1.0878488e-10 2.0216551e-10 -19.724619 0 1983943 -19.724619 -19.724619 -1.1322281e-10 -2.5465886e-10 1.2515294e-10 -2.1016251e-10 -19.724619 0 Loop time of 20.5392 on 1 procs for 1343 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7234617709 -19.7246194358 -19.7246194358 Force two-norm initial, final = 0.168319 1.50128e-12 Force max component initial, final = 0.160245 1.06766e-12 Final line search alpha, max atom move = 1 1.06766e-12 Iterations, force evaluations = 1343 2683 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.027 | 20.027 | 20.027 | 0.0 | 97.51 Neigh | 0.099752 | 0.099752 | 0.099752 | 0.0 | 0.49 Comm | 0.11436 | 0.11436 | 0.11436 | 0.0 | 0.56 Output | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.00 Modify | 0.001467 | 0.001467 | 0.001467 | 0.0 | 0.01 Other | | 0.2958 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135047 ave 135047 max 135047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135047 Ave neighs/atom = 1164.2 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 : 1983943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983943 -19.732503 -19.732503 -9.3362778 -10.219848 7.8784599 -25.667445 -19.732503 0 1984000 -19.733042 -19.733042 -0.33934646 -0.5808988 -0.8220101 0.38486952 -19.733042 0 1984100 -19.733063 -19.733063 -0.02529936 -0.066329696 -0.015318442 0.0057500569 -19.733063 0 1984200 -19.733065 -19.733065 -0.0021297795 0.00033348515 0.0071976743 -0.013920498 -19.733065 0 1984300 -19.733065 -19.733065 0.00095343263 -0.0047027897 0.037351265 -0.029788177 -19.733065 0 1984400 -19.733065 -19.733065 0.00062042653 0.00043112947 -0.0083953164 0.0098254665 -19.733065 0 1984500 -19.733065 -19.733065 -2.6502068e-05 -5.7952458e-05 -7.8998064e-05 5.7444319e-05 -19.733065 0 1984600 -19.733065 -19.733065 -2.78526e-05 -3.048211e-05 -1.3457179e-05 -3.9618512e-05 -19.733065 0 1984649 -19.733065 -19.733065 -4.9132677e-09 -3.4700983e-08 1.5831535e-07 -1.3835417e-07 -19.733065 0 Loop time of 10.8414 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.73250256 -19.7330651835 -19.7330651835 Force two-norm initial, final = 0.122437 5.26795e-08 Force max component initial, final = 0.107612 9.98076e-09 Final line search alpha, max atom move = 0.5 4.99038e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.547 | 10.547 | 10.547 | 0.0 | 97.28 Neigh | 0.076227 | 0.076227 | 0.076227 | 0.0 | 0.70 Comm | 0.061497 | 0.061497 | 0.061497 | 0.0 | 0.57 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.00 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.01 Other | | 0.1559 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135151 ave 135151 max 135151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135151 Ave neighs/atom = 1165.09 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 : 1984649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984649 -19.736296 -19.736296 -3.8652312 -11.5349 10.240513 -10.301307 -19.736296 0 1984700 -19.736441 -19.736441 1.2153202 0.8934838 0.74272772 2.009749 -19.736441 0 1984800 -19.736447 -19.736447 -0.091592607 0.020276902 -0.30583366 0.010778942 -19.736447 0 1984900 -19.736448 -19.736448 -0.025327852 -0.028780958 0.016338592 -0.063541188 -19.736448 0 1985000 -19.736448 -19.736448 -0.048903815 -0.076094449 -0.023789671 -0.046827324 -19.736448 0 1985100 -19.736448 -19.736448 0.013364494 0.037059428 -0.025407355 0.028441409 -19.736448 0 1985200 -19.736448 -19.736448 0.011419916 0.0045050759 0.0083428348 0.021411836 -19.736448 0 1985300 -19.736448 -19.736448 0.00039160325 0.00010759244 0.00047195352 0.0005952638 -19.736448 0 1985400 -19.736448 -19.736448 -0.00097930315 -0.0012569603 -0.0012172446 -0.00046370453 -19.736448 0 1985500 -19.736448 -19.736448 -0.00049126466 -0.00043554301 -0.0006560742 -0.00038217677 -19.736448 0 1985600 -19.736448 -19.736448 -0.00028186081 -0.00015441166 -0.0003831736 -0.00030799717 -19.736448 0 1985700 -19.736448 -19.736448 -7.8377091e-05 -1.3936118e-05 -0.00010092054 -0.00012027462 -19.736448 0 1985800 -19.736448 -19.736448 4.1357041e-06 1.2969755e-05 1.8646947e-05 -1.920959e-05 -19.736448 0 1985900 -19.736448 -19.736448 -1.9532513e-07 -1.4637235e-07 6.909291e-07 -1.1305321e-06 -19.736448 0 1985930 -19.736448 -19.736448 -1.1239263e-09 -2.3233503e-07 6.6136686e-08 1.6282657e-07 -19.736448 0 Loop time of 19.5377 on 1 procs for 1281 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7362958968 -19.7364483054 -19.7364483054 Force two-norm initial, final = 0.0785647 1.2231e-09 Force max component initial, final = 0.048347 9.73888e-10 Final line search alpha, max atom move = 1 9.73888e-10 Iterations, force evaluations = 1281 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.112 | 19.112 | 19.112 | 0.0 | 97.82 Neigh | 0.035749 | 0.035749 | 0.035749 | 0.0 | 0.18 Comm | 0.1058 | 0.1058 | 0.1058 | 0.0 | 0.54 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.00 Modify | 0.0013599 | 0.0013599 | 0.0013599 | 0.0 | 0.01 Other | | 0.282 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135163 ave 135163 max 135163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135163 Ave neighs/atom = 1165.2 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 : 1985930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985930 -19.735025 -19.735025 1.620584 -11.706859 11.908115 4.6604963 -19.735025 0 1986000 -19.735092 -19.735092 -0.045743889 -0.082309089 -0.19153226 0.13660968 -19.735092 0 1986100 -19.735094 -19.735094 0.010164607 0.049365316 -0.015670668 -0.003200828 -19.735094 0 1986200 -19.735095 -19.735095 -0.038319057 -0.036865387 -0.04331447 -0.034777314 -19.735095 0 1986300 -19.735095 -19.735095 -0.0033419408 -0.0068232462 0.00011368486 -0.0033162611 -19.735095 0 1986400 -19.735095 -19.735095 -0.0015983181 -0.0033788315 0.00015688082 -0.0015730035 -19.735095 0 1986500 -19.735095 -19.735095 -0.00099328702 -0.0023697957 0.0001974827 -0.00080754803 -19.735095 0 1986600 -19.735095 -19.735095 -0.00058391033 -0.0018040667 -5.3149919e-05 0.00010548564 -19.735095 0 1986685 -19.735095 -19.735095 0.0012688295 0.001426888 0.0013759683 0.0010036322 -19.735095 0 Loop time of 11.4923 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7350253698 -19.7350945954 -19.7350945954 Force two-norm initial, final = 0.0730491 9.32682e-06 Force max component initial, final = 0.0499058 5.98169e-06 Final line search alpha, max atom move = 1 5.98169e-06 Iterations, force evaluations = 755 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.252 | 11.252 | 11.252 | 0.0 | 97.91 Neigh | 0.011434 | 0.011434 | 0.011434 | 0.0 | 0.10 Comm | 0.061612 | 0.061612 | 0.061612 | 0.0 | 0.54 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.01 Other | | 0.1658 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135129 ave 135129 max 135129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135129 Ave neighs/atom = 1164.91 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 : 1986685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986685 -19.730129 -19.730129 5.8125261 -10.907946 12.429509 15.916016 -19.730129 0 1986700 -19.730289 -19.730289 -0.30279069 0.92369032 -1.5384558 -0.29360662 -19.730289 0 1986800 -19.730325 -19.730325 0.10914219 0.19834833 0.38742032 -0.25834209 -19.730325 0 1986900 -19.730326 -19.730326 0.033411748 0.11675281 -0.050281867 0.033764297 -19.730326 0 1987000 -19.730326 -19.730326 0.01897125 0.056311084 0.0032949096 -0.0026922432 -19.730326 0 1987100 -19.730327 -19.730327 -0.03815483 -0.037543666 -0.045280369 -0.031640456 -19.730327 0 1987200 -19.730327 -19.730327 0.00064742541 0.00058304362 0.00062730577 0.00073192684 -19.730327 0 1987300 -19.730327 -19.730327 9.3771866e-05 0.00017355339 7.7687612e-05 3.0074598e-05 -19.730327 0 1987394 -19.730327 -19.730327 7.4458207e-08 6.5632135e-06 5.3948558e-06 -1.1734695e-05 -19.730327 0 Loop time of 10.8354 on 1 procs for 709 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 = -19.7301286037 -19.7303266454 -19.7303266454 Force two-norm initial, final = 0.0971747 8.03662e-08 Force max component initial, final = 0.0667054 4.91788e-08 Final line search alpha, max atom move = 0.5 2.45894e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.572 | 10.572 | 10.572 | 0.0 | 97.57 Neigh | 0.046007 | 0.046007 | 0.046007 | 0.0 | 0.42 Comm | 0.060222 | 0.060222 | 0.060222 | 0.0 | 0.56 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.00 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.01 Other | | 0.1558 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135069 ave 135069 max 135069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135069 Ave neighs/atom = 1164.39 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 : 1987394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987394 -19.734936 -19.734936 -5.3863973 -0.79866563 -0.5108217 -14.849705 -19.734936 0 1987400 -19.735047 -19.735047 -2.4918964 -1.6002289 -2.0524628 -3.8229975 -19.735047 0 1987500 -19.735101 -19.735101 -0.047257202 -0.09118636 0.038023439 -0.088608687 -19.735101 0 1987600 -19.735102 -19.735102 -0.0053771581 -0.0016679766 -0.0049364895 -0.0095270082 -19.735102 0 1987700 -19.735102 -19.735102 -0.0026194939 0.00023578722 -0.006373742 -0.001720527 -19.735102 0 1987800 -19.735102 -19.735102 -2.1914421e-05 -6.0002861e-05 -0.00021024444 0.00020450403 -19.735102 0 1987851 -19.735102 -19.735102 -2.201643e-05 -6.651501e-06 -3.126579e-05 -2.8131998e-05 -19.735102 0 Loop time of 7.02334 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7349363517 -19.7351015574 -19.7351015574 Force two-norm initial, final = 0.0635669 3.0856e-07 Force max component initial, final = 0.0622459 1.31031e-07 Final line search alpha, max atom move = 0.5 6.55153e-08 Iterations, force evaluations = 457 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.835 | 6.835 | 6.835 | 0.0 | 97.32 Neigh | 0.046481 | 0.046481 | 0.046481 | 0.0 | 0.66 Comm | 0.040003 | 0.040003 | 0.040003 | 0.0 | 0.57 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.01 Other | | 0.1013 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135048 ave 135048 max 135048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135048 Ave neighs/atom = 1164.21 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 : 1987851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987851 -19.728693 -19.728693 7.578408 -10.153222 12.60877 20.279676 -19.728693 0 1987900 -19.728966 -19.728966 0.32289321 -3.1727233 0.98461989 3.1567831 -19.728966 0 1988000 -19.728981 -19.728981 0.010634325 0.043793458 0.015510446 -0.027400928 -19.728981 0 1988100 -19.728982 -19.728982 0.0025670511 -0.0098282824 0.010008216 0.0075212199 -19.728982 0 1988200 -19.728982 -19.728982 0.00072982248 0.0032187179 0.012934023 -0.013963274 -19.728982 0 1988300 -19.728982 -19.728982 0.0032833485 0.0074979226 0.0062311692 -0.0038790463 -19.728982 0 1988400 -19.728982 -19.728982 0.0003606788 -0.003995885 -0.0019484568 0.0070263782 -19.728982 0 1988500 -19.728982 -19.728982 -0.0014563778 8.4816063e-05 -0.00081409134 -0.0036398581 -19.728982 0 1988600 -19.728982 -19.728982 0.0025825482 0.0028980102 0.0028684243 0.00198121 -19.728982 0 1988700 -19.728982 -19.728982 -5.9327576e-05 0.00010408073 6.4498241e-05 -0.00034656169 -19.728982 0 1988757 -19.728982 -19.728982 0.00010093151 0.00016487965 0.00015697143 -1.9056545e-05 -19.728982 0 Loop time of 13.8252 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7286928492 -19.7289815421 -19.7289815421 Force two-norm initial, final = 0.110055 9.58388e-07 Force max component initial, final = 0.0849939 6.91311e-07 Final line search alpha, max atom move = 1 6.91311e-07 Iterations, force evaluations = 906 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.511 | 13.511 | 13.511 | 0.0 | 97.73 Neigh | 0.03857 | 0.03857 | 0.03857 | 0.0 | 0.28 Comm | 0.075396 | 0.075396 | 0.075396 | 0.0 | 0.55 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.00 Modify | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.01 Other | | 0.1993 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135004 ave 135004 max 135004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135004 Ave neighs/atom = 1163.83 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 : 1988757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988757 -19.721931 -19.721931 8.3950312 -8.3751468 11.15535 22.40489 -19.721931 0 1988800 -19.722249 -19.722249 -0.96688473 -2.6630178 -3.214344 2.9767076 -19.722249 0 1988900 -19.722268 -19.722268 -0.16400955 -0.32806322 -0.052986772 -0.11097867 -19.722268 0 1989000 -19.722268 -19.722268 0.075543234 -0.064207614 0.27518591 0.015651402 -19.722268 0 1989100 -19.722269 -19.722269 -0.019360846 0.051759475 -0.082405256 -0.027436756 -19.722269 0 1989200 -19.72227 -19.72227 0.05176853 0.025979846 0.054786104 0.074539641 -19.72227 0 1989300 -19.72227 -19.72227 -0.0021724578 -0.00013928248 -0.0009546518 -0.0054234392 -19.72227 0 1989400 -19.72227 -19.72227 0.0042501185 0.0045285427 -0.001278261 0.0095000739 -19.72227 0 1989500 -19.72227 -19.72227 -0.00011501911 -0.00012344647 -0.00018433092 -3.7279944e-05 -19.72227 0 1989600 -19.72227 -19.72227 -0.00013900866 -0.00010731645 -0.00011855238 -0.00019115713 -19.72227 0 1989700 -19.72227 -19.72227 -3.9403633e-07 -6.2352459e-07 7.1172265e-07 -1.270307e-06 -19.72227 0 1989800 -19.72227 -19.72227 -4.285524e-10 1.8581214e-09 7.0839877e-10 -3.8521774e-09 -19.72227 0 1989900 -19.72227 -19.72227 -2.3279366e-09 1.0483977e-09 -5.7992186e-09 -2.2329889e-09 -19.72227 0 1989996 -19.72227 -19.72227 5.0033867e-11 4.9912968e-10 3.0508418e-10 -6.5411226e-10 -19.72227 0 Loop time of 18.9309 on 1 procs for 1239 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7219311988 -19.722269955 -19.722269955 Force two-norm initial, final = 0.112163 4.46271e-12 Force max component initial, final = 0.0939196 2.74184e-12 Final line search alpha, max atom move = 1 2.74184e-12 Iterations, force evaluations = 1239 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.514 | 18.514 | 18.514 | 0.0 | 97.80 Neigh | 0.038259 | 0.038259 | 0.038259 | 0.0 | 0.20 Comm | 0.1033 | 0.1033 | 0.1033 | 0.0 | 0.55 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.00139 | 0.00139 | 0.00139 | 0.0 | 0.01 Other | | 0.2733 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135016 ave 135016 max 135016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135016 Ave neighs/atom = 1163.93 Neighbor list builds = 19 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 : 1989996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989996 -19.715713 -19.715713 7.8865661 -6.5534038 9.1810643 21.032038 -19.715713 0 1990000 -19.715743 -19.715743 -8.2728379 -14.151794 -12.530482 1.863762 -19.715743 0 1990100 -19.716006 -19.716006 0.040028141 0.043395647 -0.022358321 0.099047098 -19.716006 0 1990200 -19.716008 -19.716008 -0.030771716 -0.061391604 -0.051699267 0.020775724 -19.716008 0 1990300 -19.716009 -19.716009 0.0051786637 0.078555388 0.01996187 -0.082981267 -19.716009 0 1990400 -19.716009 -19.716009 0.003375072 0.0035327829 0.002667108 0.0039253252 -19.716009 0 1990500 -19.716009 -19.716009 -8.593486e-05 6.3619856e-05 -0.00016268234 -0.0001587421 -19.716009 0 1990600 -19.716009 -19.716009 3.7422094e-05 -1.8501095e-05 0.0001344371 -3.6697264e-06 -19.716009 0 1990700 -19.716009 -19.716009 8.5555769e-07 -3.0083942e-05 4.5405731e-05 -1.2755117e-05 -19.716009 0 1990712 -19.716009 -19.716009 -2.3182543e-08 1.1419356e-07 -2.1911803e-07 3.5376833e-08 -19.716009 0 Loop time of 10.9633 on 1 procs for 716 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 = -19.7157131873 -19.7160092058 -19.7160092058 Force two-norm initial, final = 0.101543 1.32255e-08 Force max component initial, final = 0.0881844 2.79884e-09 Final line search alpha, max atom move = 0.5 1.39942e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.669 | 10.669 | 10.669 | 0.0 | 97.31 Neigh | 0.073204 | 0.073204 | 0.073204 | 0.0 | 0.67 Comm | 0.062456 | 0.062456 | 0.062456 | 0.0 | 0.57 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.00 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.01 Other | | 0.1578 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134947 ave 134947 max 134947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134947 Ave neighs/atom = 1163.34 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1990712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990712 -19.710639 -19.710639 6.4961701 -4.8670219 6.9852723 17.37026 -19.710639 0 1990800 -19.710842 -19.710842 0.16859221 -0.32663053 0.37461511 0.45779206 -19.710842 0 1990900 -19.710843 -19.710843 0.050887382 0.099901472 0.014870746 0.037889929 -19.710843 0 1991000 -19.710843 -19.710843 0.021679333 0.019494054 0.027656195 0.017887749 -19.710843 0 1991100 -19.710844 -19.710844 0.0046031134 0.020855274 -0.020910453 0.013864519 -19.710844 0 1991200 -19.710844 -19.710844 -0.012868747 -0.0078719353 -0.017887334 -0.01284697 -19.710844 0 1991300 -19.710844 -19.710844 -0.011139092 -0.021245514 0.0031362343 -0.015307997 -19.710844 0 1991400 -19.710844 -19.710844 -0.00013506159 -0.00068023762 0.00016821797 0.0001068349 -19.710844 0 1991428 -19.710844 -19.710844 -3.0847912e-06 6.1118491e-05 -7.9115853e-05 8.7429884e-06 -19.710844 0 Loop time of 10.9504 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7106392293 -19.7108437318 -19.7108437318 Force two-norm initial, final = 0.082374 9.18735e-07 Force max component initial, final = 0.0728467 3.31839e-07 Final line search alpha, max atom move = 0.5 1.65919e-07 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.684 | 10.684 | 10.684 | 0.0 | 97.57 Neigh | 0.046792 | 0.046792 | 0.046792 | 0.0 | 0.43 Comm | 0.060892 | 0.060892 | 0.060892 | 0.0 | 0.56 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.01 Other | | 0.1578 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134935 ave 134935 max 134935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134935 Ave neighs/atom = 1163.23 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 : 1991428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991428 -19.707027 -19.707027 4.6581484 -3.2542344 4.7549883 12.473691 -19.707027 0 1991500 -19.707134 -19.707134 0.015923254 0.10287656 0.012847595 -0.067954395 -19.707134 0 1991600 -19.707136 -19.707136 0.036391919 0.03954155 0.066165427 0.0034687815 -19.707136 0 1991700 -19.707136 -19.707136 -0.032122273 -0.016030466 -0.024390531 -0.055945823 -19.707136 0 1991800 -19.707136 -19.707136 0.11524423 0.072268585 0.13474532 0.13871878 -19.707136 0 1991900 -19.707136 -19.707136 2.3986041e-05 -0.0030501769 0.00080415027 0.0023179847 -19.707136 0 1992000 -19.707136 -19.707136 -2.8047735e-06 0.00075479493 -0.00047355663 -0.00028965263 -19.707136 0 1992100 -19.707136 -19.707136 -9.0810983e-05 -0.00013297527 -5.8527004e-05 -8.0930673e-05 -19.707136 0 1992134 -19.707136 -19.707136 -3.217705e-07 1.3795385e-07 -5.4484894e-07 -5.584164e-07 -19.707136 0 Loop time of 10.7865 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7070269809 -19.7071362693 -19.7071362693 Force two-norm initial, final = 0.0585594 1.83326e-07 Force max component initial, final = 0.0523212 4.62749e-08 Final line search alpha, max atom move = 0.5 2.31374e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.535 | 10.535 | 10.535 | 0.0 | 97.67 Neigh | 0.034822 | 0.034822 | 0.034822 | 0.0 | 0.32 Comm | 0.05965 | 0.05965 | 0.05965 | 0.0 | 0.55 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.01 Other | | 0.156 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134846 ave 134846 max 134846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134846 Ave neighs/atom = 1162.47 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 : 1992134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1992134 -19.705034 -19.705034 2.6086721 -1.6988962 2.569193 6.9557196 -19.705034 0 1992200 -19.705071 -19.705071 0.065807301 0.068534193 0.0022928434 0.12659487 -19.705071 0 1992300 -19.705072 -19.705072 0.045806249 0.049970695 0.097417045 -0.0099689917 -19.705072 0 1992400 -19.705072 -19.705072 0.070159027 0.09483397 0.014064409 0.1015787 -19.705072 0 1992500 -19.705073 -19.705073 -0.16680123 0.17019119 -0.078429466 -0.59216541 -19.705073 0 1992600 -19.705073 -19.705073 -0.0062757458 0.0071494892 -0.016580031 -0.0093966953 -19.705073 0 1992700 -19.705073 -19.705073 0.0051016361 0.0083783618 0.003420653 0.0035058936 -19.705073 0 1992800 -19.705073 -19.705073 -0.002388861 -0.0072044982 0.0012509042 -0.001212989 -19.705073 0 1992900 -19.705073 -19.705073 -0.00037871737 -0.00094156562 2.7305745e-05 -0.00022189224 -19.705073 0 1993000 -19.705073 -19.705073 -5.4334968e-05 -0.00019591512 2.1847379e-05 1.1062841e-05 -19.705073 0 1993100 -19.705073 -19.705073 -3.0208095e-06 -1.7586097e-05 -4.8779639e-06 1.3401632e-05 -19.705073 0 1993195 -19.705073 -19.705073 7.0297249e-09 -2.155526e-08 2.2623485e-08 2.0020951e-08 -19.705073 0 Loop time of 16.1508 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7050338232 -19.7050728248 -19.7050728248 Force two-norm initial, final = 0.0325002 3.77534e-09 Force max component initial, final = 0.0291798 8.20264e-10 Final line search alpha, max atom move = 0.5 4.10132e-10 Iterations, force evaluations = 1061 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.809 | 15.809 | 15.809 | 0.0 | 97.88 Neigh | 0.019273 | 0.019273 | 0.019273 | 0.0 | 0.12 Comm | 0.087265 | 0.087265 | 0.087265 | 0.0 | 0.54 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.0011394 | 0.0011394 | 0.0011394 | 0.0 | 0.01 Other | | 0.2341 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134802 ave 134802 max 134802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134802 Ave neighs/atom = 1162.09 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 : 1993195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993195 -19.704727 -19.704727 0.45631098 -0.24863875 0.45128645 1.1662853 -19.704727 0 1993200 -19.704732 -19.704732 -0.87565887 -0.8358906 -0.71761453 -1.0734715 -19.704732 0 1993300 -19.704735 -19.704735 -0.047438306 0.014794166 -0.26227019 0.1051611 -19.704735 0 1993400 -19.704735 -19.704735 0.021800361 0.051289742 0.052476439 -0.038365099 -19.704735 0 1993500 -19.704735 -19.704735 -0.0011012308 -0.054542695 0.12148656 -0.070247554 -19.704735 0 1993600 -19.704735 -19.704735 -0.0033499086 -0.001056732 -0.0021654625 -0.0068275313 -19.704735 0 1993700 -19.704735 -19.704735 0.00014301802 -0.0034970583 -0.0035799517 0.007506064 -19.704735 0 1993800 -19.704735 -19.704735 0.0018584239 0.0046805226 0.0036119855 -0.0027172365 -19.704735 0 1993846 -19.704735 -19.704735 -7.2682337e-05 3.9883618e-05 -1.2447805e-05 -0.00024548282 -19.704735 0 Loop time of 9.89139 on 1 procs for 651 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7047272664 -19.7047353753 -19.7047353753 Force two-norm initial, final = 0.00602921 1.23158e-06 Force max component initial, final = 0.00489302 1.0299e-06 Final line search alpha, max atom move = 1 1.0299e-06 Iterations, force evaluations = 651 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6857 | 9.6857 | 9.6857 | 0.0 | 97.92 Neigh | 0.0077705 | 0.0077705 | 0.0077705 | 0.0 | 0.08 Comm | 0.053397 | 0.053397 | 0.053397 | 0.0 | 0.54 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.00 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.01 Other | | 0.1436 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134801 ave 134801 max 134801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134801 Ave neighs/atom = 1162.08 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 : 1993846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993846 -19.706114 -19.706114 -1.6719535 1.1481035 -1.6330701 -4.5308939 -19.706114 0 1993900 -19.706134 -19.706134 0.095710134 -0.07272568 0.32178851 0.038067572 -19.706134 0 1994000 -19.706135 -19.706135 0.11249414 0.36136658 -0.0068346979 -0.017049452 -19.706135 0 1994100 -19.706135 -19.706135 0.026080821 0.028441092 -0.021202129 0.071003499 -19.706135 0 1994200 -19.706135 -19.706135 -0.026803363 -0.025679624 -0.026961825 -0.027768641 -19.706135 0 1994300 -19.706135 -19.706135 -0.00046152842 -0.0026381055 0.0008572051 0.00039631512 -19.706135 0 1994400 -19.706135 -19.706135 -0.00012827656 0.00026237973 -0.0016774928 0.0010302834 -19.706135 0 1994500 -19.706135 -19.706135 5.6175199e-07 -1.4812909e-05 5.6274661e-06 1.0870699e-05 -19.706135 0 1994552 -19.706135 -19.706135 5.7196746e-09 -4.6768189e-08 -1.5957168e-07 2.2349889e-07 -19.706135 0 Loop time of 10.7297 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7061141767 -19.7061353808 -19.7061353808 Force two-norm initial, final = 0.0212386 3.34164e-08 Force max component initial, final = 0.0190091 8.75106e-09 Final line search alpha, max atom move = 0.5 4.37553e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.504 | 10.504 | 10.504 | 0.0 | 97.89 Neigh | 0.01149 | 0.01149 | 0.01149 | 0.0 | 0.11 Comm | 0.058024 | 0.058024 | 0.058024 | 0.0 | 0.54 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.01 Other | | 0.1555 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134808 ave 134808 max 134808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134808 Ave neighs/atom = 1162.14 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 : 1994552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994552 -19.709146 -19.709146 -3.6405307 2.5813106 -3.6340759 -9.868827 -19.709146 0 1994600 -19.709217 -19.709217 0.13621857 0.184863 0.46366257 -0.23986987 -19.709217 0 1994700 -19.709219 -19.709219 0.27087648 0.53078416 0.22539875 0.05644654 -19.709219 0 1994800 -19.70922 -19.70922 -0.15974882 -0.078347873 -0.10188308 -0.29901551 -19.70922 0 1994900 -19.709221 -19.709221 -0.026934569 0.098798611 -0.10461383 -0.074988491 -19.709221 0 1995000 -19.709221 -19.709221 -0.0015499945 0.0040865903 -0.0025757806 -0.0061607931 -19.709221 0 1995100 -19.709221 -19.709221 0.0017006724 -0.00091816085 0.0056334312 0.00038674675 -19.709221 0 1995200 -19.709221 -19.709221 -0.00011268141 0.00039426206 -0.0006736852 -5.8621093e-05 -19.709221 0 1995258 -19.709221 -19.709221 4.1727556e-07 -2.3167053e-06 3.8539753e-06 -2.8544326e-07 -19.709221 0 Loop time of 10.7678 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7091463677 -19.7092213493 -19.7092213493 Force two-norm initial, final = 0.0461773 6.48436e-07 Force max component initial, final = 0.0414021 1.43768e-07 Final line search alpha, max atom move = 0.5 7.18839e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.528 | 10.528 | 10.528 | 0.0 | 97.78 Neigh | 0.023995 | 0.023995 | 0.023995 | 0.0 | 0.22 Comm | 0.058796 | 0.058796 | 0.058796 | 0.0 | 0.55 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.01 Other | | 0.1556 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134898 ave 134898 max 134898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134898 Ave neighs/atom = 1162.91 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 : 1995258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1995258 -19.713697 -19.713697 -5.4639577 3.9216411 -5.6466506 -14.666864 -19.713697 0 1995300 -19.713844 -19.713844 -0.62497685 -0.78324234 -0.75223353 -0.33945469 -19.713844 0 1995400 -19.713855 -19.713855 0.06651898 0.12056262 0.122613 -0.04361868 -19.713855 0 1995500 -19.713855 -19.713855 -0.0092415519 0.018101796 -0.050609452 0.0047830008 -19.713855 0 1995600 -19.713855 -19.713855 0.0063352238 0.012948793 0.0078114555 -0.0017545771 -19.713855 0 1995700 -19.713855 -19.713855 -0.0055009626 -0.0077262215 -0.0098871256 0.0011104593 -19.713855 0 1995800 -19.713855 -19.713855 -0.0016028857 -0.0028268805 0.0011259749 -0.0031077516 -19.713855 0 1995809 -19.713855 -19.713855 0.0003230285 -0.0010986839 0.001165457 0.00090231242 -19.713855 0 Loop time of 8.46657 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7136966522 -19.7138552764 -19.7138552764 Force two-norm initial, final = 0.0689927 7.84017e-06 Force max component initial, final = 0.0615243 4.8882e-06 Final line search alpha, max atom move = 1 4.8882e-06 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2435 | 8.2435 | 8.2435 | 0.0 | 97.37 Neigh | 0.05181 | 0.05181 | 0.05181 | 0.0 | 0.61 Comm | 0.048134 | 0.048134 | 0.048134 | 0.0 | 0.57 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.01 Other | | 0.1224 | | | 1.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134953 ave 134953 max 134953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134953 Ave neighs/atom = 1163.39 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 : 1995809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1995809 -19.719506 -19.719506 -6.8646557 5.4022757 -7.5861711 -18.410072 -19.719506 0 1995900 -19.719755 -19.719755 -0.2197194 -0.31439568 -0.33122281 -0.013539717 -19.719755 0 1996000 -19.719755 -19.719755 -0.042848902 -0.073768227 -0.0026371376 -0.052141341 -19.719755 0 1996100 -19.719755 -19.719755 -0.035477955 -0.064187461 -0.021835351 -0.020411053 -19.719755 0 1996200 -19.719756 -19.719756 -0.0038758248 0.0062503004 -0.037325274 0.019447499 -19.719756 0 1996300 -19.719756 -19.719756 0.0024388298 0.0037789619 0.0006801511 0.0028573765 -19.719756 0 1996400 -19.719756 -19.719756 0.0029403805 0.00058661444 0.0032212307 0.0050132963 -19.719756 0 1996500 -19.719756 -19.719756 7.9747274e-05 0.00016396698 -6.0184202e-05 0.00013545904 -19.719756 0 1996600 -19.719756 -19.719756 -1.2794658e-05 -2.7936602e-05 -2.624985e-05 1.5802478e-05 -19.719756 0 1996700 -19.719756 -19.719756 -1.3906998e-05 -1.6425011e-05 -6.5076369e-06 -1.8788346e-05 -19.719756 0 1996800 -19.719756 -19.719756 -1.5142725e-05 7.0681349e-07 -2.5832439e-05 -2.0302549e-05 -19.719756 0 1996900 -19.719756 -19.719756 -5.6957743e-07 -1.1794152e-06 2.3593192e-07 -7.65249e-07 -19.719756 0 1996982 -19.719756 -19.719756 -8.6390539e-08 1.4144867e-07 -3.85861e-07 -1.4759284e-08 -19.719756 0 Loop time of 17.8733 on 1 procs for 1173 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7195061652 -19.7197556437 -19.7197556437 Force two-norm initial, final = 0.0878096 1.86633e-09 Force max component initial, final = 0.0772136 1.6181e-09 Final line search alpha, max atom move = 1 1.6181e-09 Iterations, force evaluations = 1173 2343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.457 | 17.457 | 17.457 | 0.0 | 97.67 Neigh | 0.058018 | 0.058018 | 0.058018 | 0.0 | 0.32 Comm | 0.09858 | 0.09858 | 0.09858 | 0.0 | 0.55 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.01 Other | | 0.2577 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134885 ave 134885 max 134885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134885 Ave neighs/atom = 1162.8 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 : 1996982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996982 -19.726091 -19.726091 -7.6101289 6.984902 -9.4041426 -20.411146 -19.726091 0 1997000 -19.726348 -19.726348 -1.5190546 -2.7137421 0.49794815 -2.3413699 -19.726348 0 1997100 -19.726402 -19.726402 0.11660861 0.025115394 0.0089023303 0.31580812 -19.726402 0 1997200 -19.726403 -19.726403 0.058194191 0.090597409 0.027831572 0.056153593 -19.726403 0 1997300 -19.726403 -19.726403 0.0059175386 0.0096159445 0.0032889392 0.004847732 -19.726403 0 1997400 -19.726403 -19.726403 -2.1107524e-05 0.00088696717 -0.00091821377 -3.2075976e-05 -19.726403 0 1997500 -19.726403 -19.726403 0.00019424639 -6.7820389e-05 0.0004219314 0.00022862818 -19.726403 0 1997514 -19.726403 -19.726403 1.7799414e-05 6.7264988e-05 1.154235e-05 -2.5409096e-05 -19.726403 0 Loop time of 8.15566 on 1 procs for 532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7260914233 -19.7264030926 -19.7264030926 Force two-norm initial, final = 0.100075 3.59486e-07 Force max component initial, final = 0.0855888 2.81955e-07 Final line search alpha, max atom move = 1 2.81955e-07 Iterations, force evaluations = 532 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9302 | 7.9302 | 7.9302 | 0.0 | 97.24 Neigh | 0.06089 | 0.06089 | 0.06089 | 0.0 | 0.75 Comm | 0.046509 | 0.046509 | 0.046509 | 0.0 | 0.57 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.00 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.01 Other | | 0.1173 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134911 ave 134911 max 134911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134911 Ave neighs/atom = 1163.03 Neighbor list builds = 31 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 : 1997514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997514 -19.732621 -19.732621 -7.3804059 8.6620486 -10.973124 -19.830142 -19.732621 0 1997600 -19.732912 -19.732912 -1.126793 -0.76388397 -1.7533067 -0.8631882 -19.732912 0 1997700 -19.732919 -19.732919 0.46050633 0.074338724 0.62841915 0.67876111 -19.732919 0 1997800 -19.732921 -19.732921 0.017133785 0.078091673 -0.17003883 0.14334852 -19.732921 0 1997900 -19.732923 -19.732923 -0.066423622 -0.062719542 -0.07880513 -0.057746194 -19.732923 0 1998000 -19.732923 -19.732923 0.078313174 0.075703031 0.09095306 0.068283432 -19.732923 0 1998100 -19.732923 -19.732923 0.0030079377 0.0023017417 -0.012647307 0.019369378 -19.732923 0 1998200 -19.732923 -19.732923 -0.00072538309 -0.01849299 -0.00018928505 0.016506125 -19.732923 0 1998300 -19.732923 -19.732923 0.0013359188 0.0023024684 0.00057990358 0.0011253844 -19.732923 0 1998400 -19.732923 -19.732923 5.9638721e-05 -0.0016807126 0.00063388508 0.0012257437 -19.732923 0 1998500 -19.732923 -19.732923 -0.00021759827 -0.00012247505 -0.00026055147 -0.00026976829 -19.732923 0 1998571 -19.732923 -19.732923 -1.4414617e-07 -8.1500286e-07 -3.2769738e-07 7.1026174e-07 -19.732923 0 Loop time of 16.1735 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7326214007 -19.7329234067 -19.7329234067 Force two-norm initial, final = 0.103016 1.43699e-07 Force max component initial, final = 0.0831339 2.83094e-08 Final line search alpha, max atom move = 0.5 1.41547e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.743 | 15.743 | 15.743 | 0.0 | 97.34 Neigh | 0.10435 | 0.10435 | 0.10435 | 0.0 | 0.65 Comm | 0.091724 | 0.091724 | 0.091724 | 0.0 | 0.57 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.01 Other | | 0.2332 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134979 ave 134979 max 134979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134979 Ave neighs/atom = 1163.61 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 : 1998571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1998571 -19.737807 -19.737807 -5.698683 10.411325 -12.096916 -15.410458 -19.737807 0 1998600 -19.73799 -19.73799 -0.1317712 -1.2225825 -1.450969 2.2782379 -19.73799 0 1998700 -19.738007 -19.738007 -0.03617639 0.064665673 -0.1110746 -0.062120246 -19.738007 0 1998800 -19.738007 -19.738007 0.089685705 0.063662276 0.064500656 0.14089418 -19.738007 0 1998900 -19.738008 -19.738008 -0.004777062 -0.0053934445 -0.0053553625 -0.0035823791 -19.738008 0 1999000 -19.738008 -19.738008 0.0042469256 0.010396314 0.010312028 -0.0079675644 -19.738008 0 1999100 -19.738008 -19.738008 3.7599982e-05 4.5017755e-05 -3.8395637e-06 7.1621756e-05 -19.738008 0 1999142 -19.738008 -19.738008 -3.37757e-05 2.019811e-05 -3.1465117e-05 -9.0060092e-05 -19.738008 0 Loop time of 8.70356 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7378072543 -19.7380075185 -19.7380075185 Force two-norm initial, final = 0.0939152 4.17066e-07 Force max component initial, final = 0.0645915 3.77497e-07 Final line search alpha, max atom move = 1 3.77497e-07 Iterations, force evaluations = 571 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4978 | 8.4978 | 8.4978 | 0.0 | 97.64 Neigh | 0.030968 | 0.030968 | 0.030968 | 0.0 | 0.36 Comm | 0.048226 | 0.048226 | 0.048226 | 0.0 | 0.55 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.01 Other | | 0.1258 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135044 ave 135044 max 135044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135044 Ave neighs/atom = 1164.17 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 : 1999142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999142 -19.739956 -19.739956 -2.2678297 11.86459 -12.480797 -6.1872826 -19.739956 0 1999200 -19.740029 -19.740029 -0.49741755 -0.71816317 -0.61941465 -0.15467483 -19.740029 0 1999300 -19.740032 -19.740032 -0.019038096 0.073201825 -0.26378872 0.13347261 -19.740032 0 1999400 -19.740033 -19.740033 0.024532403 0.03421905 0.034379986 0.0049981741 -19.740033 0 1999500 -19.740033 -19.740033 2.2216536e-05 -0.0012292747 0.00041870237 0.00087722197 -19.740033 0 1999600 -19.740033 -19.740033 -0.0057150746 -0.002711684 -0.0060996129 -0.0083339267 -19.740033 0 1999700 -19.740033 -19.740033 0.00022516036 0.00026966658 0.0012558155 -0.00085000106 -19.740033 0 1999800 -19.740033 -19.740033 0.00033177211 0.00044341755 0.00025448584 0.00029741293 -19.740033 0 1999900 -19.740033 -19.740033 -5.9859316e-05 -8.5349036e-05 -8.4020242e-05 -1.0208668e-05 -19.740033 0 2000000 -19.740033 -19.740033 -8.9645686e-06 -2.1684665e-06 -2.6197163e-06 -2.2105523e-05 -19.740033 0 2000100 -19.740033 -19.740033 2.5643557e-07 6.7026965e-07 6.5414219e-07 -5.5510513e-07 -19.740033 0 2000200 -19.740033 -19.740033 9.1495489e-07 1.2560008e-06 1.9591127e-07 1.2929526e-06 -19.740033 0 2000300 -19.740033 -19.740033 1.6508408e-09 2.4659797e-09 1.2289099e-09 1.2576328e-09 -19.740033 0 2000400 -19.740033 -19.740033 2.0709765e-10 -9.0564751e-11 3.322553e-10 3.7960239e-10 -19.740033 0 2000422 -19.740033 -19.740033 3.4111159e-11 -5.2871839e-14 5.5005576e-11 4.7380772e-11 -19.740033 0 Loop time of 19.4875 on 1 procs for 1280 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7399560665 -19.740032686 -19.740032686 Force two-norm initial, final = 0.077063 5.59939e-13 Force max component initial, final = 0.0523037 2.30554e-13 Final line search alpha, max atom move = 1 2.30554e-13 Iterations, force evaluations = 1280 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.074 | 19.074 | 19.074 | 0.0 | 97.88 Neigh | 0.02526 | 0.02526 | 0.02526 | 0.0 | 0.13 Comm | 0.10525 | 0.10525 | 0.10525 | 0.0 | 0.54 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.0014136 | 0.0014136 | 0.0014136 | 0.0 | 0.01 Other | | 0.2812 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135089 ave 135089 max 135089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135089 Ave neighs/atom = 1164.56 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 : 2000422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2000422 -19.737411 -19.737411 3.0398055 12.816374 -11.833099 8.136142 -19.737411 0 2000500 -19.73753 -19.73753 -0.030075186 -0.0077156099 -0.046368591 -0.036141356 -19.73753 0 2000600 -19.737532 -19.737532 0.15913535 0.086840032 0.056460779 0.33410524 -19.737532 0 2000700 -19.737532 -19.737532 0.035127528 0.010903785 0.027576793 0.066902006 -19.737532 0 2000800 -19.737533 -19.737533 0.036806281 0.091647698 0.0031239983 0.015647148 -19.737533 0 2000900 -19.737533 -19.737533 0.029540722 0.072409741 -0.023892362 0.040104786 -19.737533 0 2001000 -19.737533 -19.737533 0.028695574 -0.0023233048 0.05480245 0.033607577 -19.737533 0 2001100 -19.737533 -19.737533 -0.00067053873 -0.0014623457 -0.00080040465 0.00025113413 -19.737533 0 2001200 -19.737533 -19.737533 8.3577303e-05 -5.3343013e-05 0.0001082252 0.00019584972 -19.737533 0 2001300 -19.737533 -19.737533 0.00021853311 7.5693772e-05 0.0001458843 0.00043402125 -19.737533 0 Loop time of 13.4381 on 1 procs for 878 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7374110827 -19.7375331755 -19.7375331755 Force two-norm initial, final = 0.0813397 2.16088e-06 Force max component initial, final = 0.0537066 1.8187e-06 Final line search alpha, max atom move = 1 1.8187e-06 Iterations, force evaluations = 878 1755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.131 | 13.131 | 13.131 | 0.0 | 97.71 Neigh | 0.039425 | 0.039425 | 0.039425 | 0.0 | 0.29 Comm | 0.073479 | 0.073479 | 0.073479 | 0.0 | 0.55 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.00 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.01 Other | | 0.1935 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135054 ave 135054 max 135054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135054 Ave neighs/atom = 1164.26 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 : 2001300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2001300 -19.729382 -19.729382 9.5063489 12.720765 -10.134529 25.93281 -19.729382 0 2001400 -19.729898 -19.729898 -0.014408917 -0.071911521 -0.023519839 0.052204609 -19.729898 0 2001500 -19.729903 -19.729903 -0.0018364516 0.005998486 -0.00085745933 -0.010650381 -19.729903 0 2001600 -19.729903 -19.729903 -0.0036879533 -0.0072279723 -0.0023542132 -0.0014816742 -19.729903 0 2001700 -19.729903 -19.729903 0.0010515675 0.015149705 -0.0097071267 -0.0022878755 -19.729903 0 2001800 -19.729903 -19.729903 -0.00017946323 0.0025976794 -0.0022921615 -0.00084390767 -19.729903 0 2001804 -19.729903 -19.729903 -0.00015911834 0.00049381041 -0.0004006665 -0.00057049894 -19.729903 0 Loop time of 7.713 on 1 procs for 504 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7293819555 -19.7299031639 -19.7299031639 Force two-norm initial, final = 0.130369 4.2041e-06 Force max component initial, final = 0.108679 2.39066e-06 Final line search alpha, max atom move = 1 2.39066e-06 Iterations, force evaluations = 504 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.519 | 7.519 | 7.519 | 0.0 | 97.48 Neigh | 0.039032 | 0.039032 | 0.039032 | 0.0 | 0.51 Comm | 0.042949 | 0.042949 | 0.042949 | 0.0 | 0.56 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.01 Other | | 0.1114 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134962 ave 134962 max 134962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134962 Ave neighs/atom = 1163.47 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 : 2001804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2001804 -19.716571 -19.716571 15.583101 11.268883 -7.7749258 43.255347 -19.716571 0 2001900 -19.717768 -19.717768 1.1226631 -0.021924704 1.209898 2.180016 -19.717768 0 2002000 -19.717782 -19.717782 -0.24336318 -0.017204241 -0.15117498 -0.56171031 -19.717782 0 2002100 -19.717785 -19.717785 0.13905904 0.16547462 0.33450736 -0.082804859 -19.717785 0 2002200 -19.717785 -19.717785 -0.0027181313 0.0087932006 0.012615817 -0.029563411 -19.717785 0 2002300 -19.717786 -19.717786 0.021032449 -0.0065107239 0.040940394 0.028667679 -19.717786 0 2002400 -19.717786 -19.717786 -0.0075447809 -0.027033377 -0.0092998448 0.013698879 -19.717786 0 2002500 -19.717786 -19.717786 0.0044874863 -0.0051495556 0.0020119758 0.016600039 -19.717786 0 2002600 -19.717786 -19.717786 0.0085525867 0.05056154 0.0057960531 -0.030699833 -19.717786 0 2002680 -19.717786 -19.717786 -1.864255e-05 -2.080454e-05 -1.8403485e-05 -1.6719624e-05 -19.717786 0 Loop time of 13.7213 on 1 procs for 876 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 = -19.7165708176 -19.717785561 -19.717785561 Force two-norm initial, final = 0.193618 1.68947e-07 Force max component initial, final = 0.181319 8.72415e-08 Final line search alpha, max atom move = 0.5 4.36208e-08 Iterations, force evaluations = 876 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.313 | 13.313 | 13.313 | 0.0 | 97.02 Neigh | 0.13242 | 0.13242 | 0.13242 | 0.0 | 0.97 Comm | 0.079825 | 0.079825 | 0.079825 | 0.0 | 0.58 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.00 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.01 Other | | 0.1953 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134881 ave 134881 max 134881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134881 Ave neighs/atom = 1162.77 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2002680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002680 -19.700852 -19.700852 19.881184 8.6849174 -5.3855233 56.344158 -19.700852 0 2002700 -19.702468 -19.702468 0.45740357 -2.4412148 6.3901304 -2.5767049 -19.702468 0 2002800 -19.702714 -19.702714 0.81504829 1.0002823 1.8960488 -0.45118616 -19.702714 0 2002900 -19.702727 -19.702727 0.16657986 -0.10410935 0.45978861 0.1440603 -19.702727 0 2003000 -19.702735 -19.702735 0.098780645 1.1246312 -0.58521366 -0.24307556 -19.702735 0 2003100 -19.702745 -19.702745 0.0038489506 0.033223926 -0.021865277 0.00018820325 -19.702745 0 2003200 -19.702745 -19.702745 0.0062314657 0.022838726 -0.024891864 0.020747535 -19.702745 0 2003300 -19.702745 -19.702745 0.0012749832 -1.6787594e-05 -0.0031691171 0.0070108544 -19.702745 0 2003400 -19.702745 -19.702745 -0.00020466827 0.00049378645 0.00078393334 -0.0018917246 -19.702745 0 2003500 -19.702745 -19.702745 -1.3995295e-05 -5.0673368e-05 5.1048687e-05 -4.2361204e-05 -19.702745 0 2003599 -19.702745 -19.702745 1.5243002e-05 2.1179233e-05 1.8731313e-05 5.8184589e-06 -19.702745 0 Loop time of 14.1738 on 1 procs for 919 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7008515736 -19.702745337 -19.702745337 Force two-norm initial, final = 0.244494 1.21858e-07 Force max component initial, final = 0.23628 8.88674e-08 Final line search alpha, max atom move = 1 8.88674e-08 Iterations, force evaluations = 919 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.744 | 13.744 | 13.744 | 0.0 | 96.97 Neigh | 0.14557 | 0.14557 | 0.14557 | 0.0 | 1.03 Comm | 0.082982 | 0.082982 | 0.082982 | 0.0 | 0.59 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.00 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.01 Other | | 0.2001 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134797 ave 134797 max 134797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134797 Ave neighs/atom = 1162.04 Neighbor list builds = 73 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 : 2003599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003599 -19.684254 -19.684254 21.890261 5.6827644 -3.3842585 63.372278 -19.684254 0 2003600 -19.684367 -19.684367 -12.111815 -13.898876 -16.453106 -5.9834637 -19.684367 0 2003700 -19.686503 -19.686503 1.4920928 -2.1282303 4.674607 1.9299018 -19.686503 0 2003800 -19.686532 -19.686532 -0.026010175 -0.037975139 -0.039978132 -7.7255142e-05 -19.686532 0 2003900 -19.686533 -19.686533 -0.027515642 0.21293319 -0.15676759 -0.13871252 -19.686533 0 2004000 -19.686533 -19.686533 -0.00036380121 -0.00084094844 -0.00012266451 -0.00012779068 -19.686533 0 2004100 -19.686533 -19.686533 -2.4649012e-05 0.00011825003 -1.3638399e-05 -0.00017855866 -19.686533 0 2004200 -19.686533 -19.686533 5.8123194e-06 2.9231566e-06 9.5543529e-06 4.9594487e-06 -19.686533 0 2004293 -19.686533 -19.686533 1.204818e-07 1.5662506e-07 8.4597854e-08 1.202225e-07 -19.686533 0 Loop time of 10.6773 on 1 procs for 694 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6842542697 -19.6865328306 -19.6865328306 Force two-norm initial, final = 0.272104 9.91344e-10 Force max component initial, final = 0.265893 6.57618e-10 Final line search alpha, max atom move = 1 6.57618e-10 Iterations, force evaluations = 694 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.323 | 10.323 | 10.323 | 0.0 | 96.68 Neigh | 0.13966 | 0.13966 | 0.13966 | 0.0 | 1.31 Comm | 0.063825 | 0.063825 | 0.063825 | 0.0 | 0.60 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.01 Other | | 0.1504 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134667 ave 134667 max 134667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134667 Ave neighs/atom = 1160.92 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 : 2004293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004293 -19.668221 -19.668221 21.930106 2.9239855 -1.9383459 64.804678 -19.668221 0 2004300 -19.669832 -19.669832 3.3806992 1.3590329 0.91476346 7.8683011 -19.669832 0 2004400 -19.670507 -19.670507 0.58675848 0.35628184 1.2180101 0.18598353 -19.670507 0 2004500 -19.670533 -19.670533 -0.10667025 -0.21872129 -0.16439468 0.063105233 -19.670533 0 2004600 -19.670533 -19.670533 -0.089601778 -0.1862416 -0.092413331 0.0098495982 -19.670533 0 2004700 -19.670534 -19.670534 0.0042522853 -0.002318291 0.022690775 -0.0076156277 -19.670534 0 2004800 -19.670534 -19.670534 0.00018128915 -0.00040987229 0.00020945668 0.00074428306 -19.670534 0 2004900 -19.670534 -19.670534 0.00051202796 -4.1600956e-05 -0.00094897343 0.0025266583 -19.670534 0 2004999 -19.670534 -19.670534 -2.6894464e-08 1.1120511e-05 1.2196833e-05 -2.3398027e-05 -19.670534 0 Loop time of 10.8714 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.668221203 -19.6705337376 -19.6705337376 Force two-norm initial, final = 0.277192 1.49151e-07 Force max component initial, final = 0.272065 9.82233e-08 Final line search alpha, max atom move = 0.5 4.91117e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.492 | 10.492 | 10.492 | 0.0 | 96.51 Neigh | 0.15997 | 0.15997 | 0.15997 | 0.0 | 1.47 Comm | 0.065839 | 0.065839 | 0.065839 | 0.0 | 0.61 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.01 Other | | 0.1531 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134623 ave 134623 max 134623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134623 Ave neighs/atom = 1160.54 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 : 2004999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004999 -19.653527 -19.653527 20.605462 0.6901846 -0.99856899 62.12477 -19.653527 0 2005000 -19.653636 -19.653636 -11.642273 -14.293448 -14.552429 -6.0809414 -19.653636 0 2005100 -19.655595 -19.655595 -4.9535164 -7.276079 -4.083058 -3.5014122 -19.655595 0 2005200 -19.655621 -19.655621 0.089166194 0.22533804 0.11010183 -0.067941288 -19.655621 0 2005300 -19.655621 -19.655621 0.1209693 0.12606739 0.16261406 0.074226441 -19.655621 0 2005400 -19.655621 -19.655621 0.026557608 0.073007078 0.032175245 -0.025509501 -19.655621 0 2005500 -19.655622 -19.655622 0.0005577453 -0.00013798379 0.0022661795 -0.00045495983 -19.655622 0 2005600 -19.655622 -19.655622 -0.00015202996 -0.00025317945 -0.00015377742 -4.9133012e-05 -19.655622 0 2005700 -19.655622 -19.655622 -1.0905874e-06 8.3166458e-06 -8.8915428e-06 -2.6968654e-06 -19.655622 0 2005720 -19.655622 -19.655622 -3.9444735e-07 5.2104772e-06 -5.0497323e-06 -1.344087e-06 -19.655622 0 Loop time of 11.3282 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.653527344 -19.6556216461 -19.6556216461 Force two-norm initial, final = 0.265426 9.04308e-08 Force max component initial, final = 0.260978 2.19043e-08 Final line search alpha, max atom move = 0.5 1.09522e-08 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.892 | 10.892 | 10.892 | 0.0 | 96.15 Neigh | 0.18235 | 0.18235 | 0.18235 | 0.0 | 1.61 Comm | 0.077388 | 0.077388 | 0.077388 | 0.0 | 0.68 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0014598 | 0.0014598 | 0.0014598 | 0.0 | 0.01 Other | | 0.1751 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134470 ave 134470 max 134470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134470 Ave neighs/atom = 1159.22 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2005720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005720 -19.640496 -19.640496 18.572356 -0.80495349 -0.4539393 56.97596 -19.640496 0 2005800 -19.64221 -19.64221 0.080375558 -0.74855692 2.4227982 -1.4331146 -19.64221 0 2005900 -19.64225 -19.64225 -0.052209032 -0.032641419 -0.14661396 0.022628288 -19.64225 0 2006000 -19.64225 -19.64225 -0.044404265 -0.10122385 0.08633694 -0.11832589 -19.64225 0 2006100 -19.64225 -19.64225 0.0015781008 -0.002121008 0.040586465 -0.033731155 -19.64225 0 2006200 -19.64225 -19.64225 0.0021534512 0.0069058044 0.0029051394 -0.0033505903 -19.64225 0 2006300 -19.64225 -19.64225 0.0038346247 0.0052279714 0.0038860175 0.0023898851 -19.64225 0 2006400 -19.64225 -19.64225 0.00051701439 0.0013655884 0.00084543417 -0.00065997942 -19.64225 0 2006451 -19.64225 -19.64225 -1.3845894e-06 -4.7785429e-06 1.3135702e-05 -1.2510927e-05 -19.64225 0 Loop time of 11.1811 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6404964119 -19.642250416 -19.642250416 Force two-norm initial, final = 0.243444 1.97592e-07 Force max component initial, final = 0.239495 5.52436e-08 Final line search alpha, max atom move = 0.5 2.76218e-08 Iterations, force evaluations = 731 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.857 | 10.857 | 10.857 | 0.0 | 97.11 Neigh | 0.097333 | 0.097333 | 0.097333 | 0.0 | 0.87 Comm | 0.065526 | 0.065526 | 0.065526 | 0.0 | 0.59 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.00080538 | 0.00080538 | 0.00080538 | 0.0 | 0.01 Other | | 0.1597 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134383 ave 134383 max 134383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134383 Ave neighs/atom = 1158.47 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2006451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2006451 -19.629215 -19.629215 16.24747 -1.7139906 -0.13084625 50.587247 -19.629215 0 2006500 -19.63052 -19.63052 -0.26808437 -0.855926 1.7595804 -1.7079075 -19.63052 0 2006600 -19.630599 -19.630599 -0.036695623 -0.038723524 -0.040203438 -0.031159906 -19.630599 0 2006700 -19.630599 -19.630599 0.0052567235 0.0054802028 0.0054087184 0.0048812492 -19.630599 0 2006800 -19.630599 -19.630599 0.0018675939 -0.00015663067 -0.0061981118 0.011957524 -19.630599 0 2006900 -19.630599 -19.630599 2.3968789e-05 0.0028958472 -0.0018669287 -0.00095701209 -19.630599 0 2007000 -19.630599 -19.630599 4.9000391e-05 8.8286889e-05 -1.63984e-05 7.5112684e-05 -19.630599 0 2007100 -19.630599 -19.630599 -4.127873e-06 1.2471359e-05 -2.8861272e-05 4.0062938e-06 -19.630599 0 2007157 -19.630599 -19.630599 -9.749857e-09 -1.1507547e-08 4.2812207e-09 -2.2023244e-08 -19.630599 0 Loop time of 10.8651 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6292153527 -19.630599353 -19.630599353 Force two-norm initial, final = 0.216265 1.31084e-08 Force max component initial, final = 0.212764 2.91893e-09 Final line search alpha, max atom move = 0.5 1.45947e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.509 | 10.509 | 10.509 | 0.0 | 96.72 Neigh | 0.13697 | 0.13697 | 0.13697 | 0.0 | 1.26 Comm | 0.064937 | 0.064937 | 0.064937 | 0.0 | 0.60 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.01 Other | | 0.1536 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134382 ave 134382 max 134382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134382 Ave neighs/atom = 1158.47 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2007157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2007157 -19.619653 -19.619653 13.774515 -2.2233792 0.019880878 43.527044 -19.619653 0 2007200 -19.620611 -19.620611 0.33412475 -0.85651298 2.7306026 -0.87171537 -19.620611 0 2007300 -19.620686 -19.620686 -0.32097422 0.87023905 -0.47379834 -1.3593634 -19.620686 0 2007400 -19.620689 -19.620689 -0.014433971 0.029366483 -0.012129395 -0.060539002 -19.620689 0 2007500 -19.620689 -19.620689 0.00055581387 -0.012210305 0.012220714 0.0016570328 -19.620689 0 2007600 -19.620689 -19.620689 0.00012123336 0.00031839848 0.0005351113 -0.00048980968 -19.620689 0 2007700 -19.620689 -19.620689 3.8628178e-06 -1.0460464e-06 -3.3642972e-06 1.5998797e-05 -19.620689 0 2007800 -19.620689 -19.620689 -1.0010417e-06 -6.6594951e-07 -8.7652315e-07 -1.4606525e-06 -19.620689 0 2007900 -19.620689 -19.620689 4.3671135e-08 2.109577e-07 -8.9407429e-08 9.4631386e-09 -19.620689 0 2007906 -19.620689 -19.620689 2.0953977e-07 -4.7957775e-07 3.6264732e-07 7.4554974e-07 -19.620689 0 Loop time of 11.4346 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6196533692 -19.6206890703 -19.6206890703 Force two-norm initial, final = 0.186252 4.05343e-09 Force max component initial, final = 0.183166 3.13733e-09 Final line search alpha, max atom move = 1 3.13733e-09 Iterations, force evaluations = 749 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.107 | 11.107 | 11.107 | 0.0 | 97.14 Neigh | 0.096778 | 0.096778 | 0.096778 | 0.0 | 0.85 Comm | 0.066119 | 0.066119 | 0.066119 | 0.0 | 0.58 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.01 Other | | 0.1632 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134242 ave 134242 max 134242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134242 Ave neighs/atom = 1157.26 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2007906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2007906 -19.61173 -19.61173 11.419214 -2.3197221 0.11217289 36.465191 -19.61173 0 2008000 -19.612457 -19.612457 -0.053634166 -0.53722094 0.15241661 0.22390184 -19.612457 0 2008100 -19.612465 -19.612465 -0.11417578 0.14269001 -0.23015874 -0.25505859 -19.612465 0 2008200 -19.612466 -19.612466 -0.026755265 -0.052530474 -0.062491842 0.034756522 -19.612466 0 2008300 -19.612466 -19.612466 -0.0027397542 -0.0056124996 -0.0063555459 0.0037487831 -19.612466 0 2008400 -19.612466 -19.612466 1.592379e-05 -0.00012312788 3.6866018e-05 0.00013403323 -19.612466 0 2008500 -19.612466 -19.612466 4.9587865e-06 4.3094881e-07 1.6408419e-06 1.2804569e-05 -19.612466 0 2008600 -19.612466 -19.612466 5.1015894e-07 5.70019e-07 1.9551162e-07 7.649462e-07 -19.612466 0 2008632 -19.612466 -19.612466 3.0756494e-06 2.9843074e-06 2.9146503e-06 3.3279904e-06 -19.612466 0 Loop time of 11.0734 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6117299916 -19.6124655664 -19.6124655664 Force two-norm initial, final = 0.156169 2.26964e-08 Force max component initial, final = 0.15352 1.4011e-08 Final line search alpha, max atom move = 1 1.4011e-08 Iterations, force evaluations = 726 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.786 | 10.786 | 10.786 | 0.0 | 97.40 Neigh | 0.065452 | 0.065452 | 0.065452 | 0.0 | 0.59 Comm | 0.063055 | 0.063055 | 0.063055 | 0.0 | 0.57 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.00 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.01 Other | | 0.1583 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134210 ave 134210 max 134210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134210 Ave neighs/atom = 1156.98 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 : 2008632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2008632 -19.605357 -19.605357 9.1594487 -2.1609562 0.13414192 29.50516 -19.605357 0 2008700 -19.605837 -19.605837 0.29645756 0.27214243 0.049644227 0.56758604 -19.605837 0 2008800 -19.605846 -19.605846 -0.11721093 0.079195518 -0.046840039 -0.38398826 -19.605846 0 2008900 -19.605847 -19.605847 -0.012436038 0.001909123 0.00042449689 -0.039641735 -19.605847 0 2009000 -19.605847 -19.605847 0.0014364228 0.031203499 -0.013158796 -0.013735434 -19.605847 0 2009100 -19.605847 -19.605847 0.0048866728 0.012176139 0.0089062715 -0.0064223916 -19.605847 0 2009200 -19.605847 -19.605847 0.0014749445 0.0022378612 0.0019331595 0.0002538129 -19.605847 0 2009249 -19.605847 -19.605847 7.2349394e-05 0.00027991278 0.00037573279 -0.00043859739 -19.605847 0 Loop time of 9.41533 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6053573074 -19.6058470436 -19.6058470436 Force two-norm initial, final = 0.126467 3.1491e-06 Force max component initial, final = 0.124268 1.84726e-06 Final line search alpha, max atom move = 1 1.84726e-06 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1643 | 9.1643 | 9.1643 | 0.0 | 97.33 Neigh | 0.061838 | 0.061838 | 0.061838 | 0.0 | 0.66 Comm | 0.053807 | 0.053807 | 0.053807 | 0.0 | 0.57 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.00 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.01 Other | | 0.1345 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134234 ave 134234 max 134234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134234 Ave neighs/atom = 1157.19 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2009249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009249 -19.600451 -19.600451 7.0592234 -1.7977092 0.12361098 22.851768 -19.600451 0 2009300 -19.600739 -19.600739 -0.050514953 -0.12592098 -0.098427795 0.072803917 -19.600739 0 2009400 -19.60075 -19.60075 0.035630472 0.036622865 0.054548607 0.015719944 -19.60075 0 2009500 -19.60075 -19.60075 0.023188467 0.02399806 0.031509514 0.014057825 -19.60075 0 2009600 -19.60075 -19.60075 0.022866312 0.033384717 0.010780129 0.02443409 -19.60075 0 2009700 -19.60075 -19.60075 -0.014308067 0.018585083 -0.024526106 -0.036983178 -19.60075 0 2009737 -19.60075 -19.60075 -0.0027483769 -0.0017099924 -0.0040583528 -0.0024767856 -19.60075 0 Loop time of 7.45682 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6004512492 -19.6007500813 -19.6007500813 Force two-norm initial, final = 0.0980011 2.16184e-05 Force max component initial, final = 0.0962773 1.71024e-05 Final line search alpha, max atom move = 1 1.71024e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2573 | 7.2573 | 7.2573 | 0.0 | 97.32 Neigh | 0.050171 | 0.050171 | 0.050171 | 0.0 | 0.67 Comm | 0.042281 | 0.042281 | 0.042281 | 0.0 | 0.57 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.01 Other | | 0.1064 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134229 ave 134229 max 134229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134229 Ave neighs/atom = 1157.15 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 : 2009737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009737 -19.596942 -19.596942 4.9952112 -1.3710702 0.078357082 16.278347 -19.596942 0 2009800 -19.597095 -19.597095 0.13102617 0.83507705 0.37702317 -0.81902171 -19.597095 0 2009900 -19.597099 -19.597099 -0.012109298 -0.076682564 0.078461394 -0.038106725 -19.597099 0 2010000 -19.597099 -19.597099 -0.040499631 0.11173143 -0.022087379 -0.21114295 -19.597099 0 2010100 -19.5971 -19.5971 0.0037060403 0.011466169 -0.0029427843 0.0025947366 -19.5971 0 2010200 -19.5971 -19.5971 -0.00023483125 -0.00095890038 -0.00066846854 0.00092287515 -19.5971 0 2010300 -19.5971 -19.5971 -0.0012190674 -0.0002915227 -0.0040990767 0.00073339717 -19.5971 0 2010306 -19.5971 -19.5971 -5.5863931e-05 -5.666876e-05 -0.00016797723 5.7054196e-05 -19.5971 0 Loop time of 8.70334 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5969416952 -19.5970996623 -19.5970996623 Force two-norm initial, final = 0.0698754 2.87838e-06 Force max component initial, final = 0.0686006 7.08015e-07 Final line search alpha, max atom move = 1 7.08015e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4896 | 8.4896 | 8.4896 | 0.0 | 97.54 Neigh | 0.039801 | 0.039801 | 0.039801 | 0.0 | 0.46 Comm | 0.048548 | 0.048548 | 0.048548 | 0.0 | 0.56 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.00 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.01 Other | | 0.1246 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134285 ave 134285 max 134285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134285 Ave neighs/atom = 1157.63 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 : 2010306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2010306 -19.594772 -19.594772 3.0628263 -0.90928989 0.058445595 10.039323 -19.594772 0 2010400 -19.594836 -19.594836 -0.027104754 0.0084401186 0.043351294 -0.13310567 -19.594836 0 2010500 -19.594837 -19.594837 -0.053257825 -0.045319575 -0.095078758 -0.019375141 -19.594837 0 2010600 -19.594837 -19.594837 0.036633122 0.017843801 0.068229123 0.023826441 -19.594837 0 2010700 -19.594837 -19.594837 -0.001163962 -0.003867532 -0.0052009391 0.0055765852 -19.594837 0 2010800 -19.594837 -19.594837 0.006593913 0.013310284 0.030134635 -0.023663179 -19.594837 0 2010900 -19.594837 -19.594837 0.00075225539 0.00042975896 0.00065031517 0.0011766921 -19.594837 0 2011000 -19.594837 -19.594837 9.3143622e-06 9.3890913e-05 -4.5871743e-05 -2.0076084e-05 -19.594837 0 2011010 -19.594837 -19.594837 -0.00010678486 -8.878186e-05 -8.8635102e-05 -0.00014293763 -19.594837 0 Loop time of 10.679 on 1 procs for 704 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 = -19.5947720116 -19.5948370104 -19.5948370104 Force two-norm initial, final = 0.0431619 1.15937e-06 Force max component initial, final = 0.042316 6.02487e-07 Final line search alpha, max atom move = 0.5 3.01244e-07 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.447 | 10.447 | 10.447 | 0.0 | 97.82 Neigh | 0.019536 | 0.019536 | 0.019536 | 0.0 | 0.18 Comm | 0.058501 | 0.058501 | 0.058501 | 0.0 | 0.55 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.00 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.01 Other | | 0.1533 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134305 ave 134305 max 134305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134305 Ave neighs/atom = 1157.8 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 : 2011010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2011010 -19.593909 -19.593909 1.2407318 -0.33102999 0.010575132 4.0426502 -19.593909 0 2011100 -19.593924 -19.593924 -0.062535652 0.14700361 -0.22436428 -0.11024629 -19.593924 0 2011200 -19.593925 -19.593925 -0.06601011 -0.11440473 -0.02909889 -0.054526712 -19.593925 0 2011300 -19.593925 -19.593925 0.12971592 0.094994648 0.040537228 0.25361588 -19.593925 0 2011400 -19.593925 -19.593925 -0.0023353903 -0.013607524 -0.03256322 0.039164572 -19.593925 0 2011500 -19.593925 -19.593925 -0.011271612 -0.0092574652 -0.026671495 0.0021141252 -19.593925 0 2011600 -19.593925 -19.593925 -0.0056881931 -0.0046204979 -0.013102574 0.00065849236 -19.593925 0 2011700 -19.593925 -19.593925 -0.0075994364 -0.0051665788 -0.010316703 -0.0073150272 -19.593925 0 2011800 -19.593925 -19.593925 0.00027294441 -0.0019141745 0.0031989996 -0.00046599191 -19.593925 0 2011900 -19.593925 -19.593925 0.0024489052 0.0034896923 0.0011786475 0.0026783759 -19.593925 0 2012000 -19.593925 -19.593925 -0.00060087716 0.00026271115 -0.0016765874 -0.00038875518 -19.593925 0 2012060 -19.593925 -19.593925 0.0001795207 0.00057117673 -0.00046806436 0.00043544974 -19.593925 0 Loop time of 15.9183 on 1 procs for 1050 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5939093773 -19.5939253269 -19.5939253269 Force two-norm initial, final = 0.0175001 3.67762e-06 Force max component initial, final = 0.0170419 2.40793e-06 Final line search alpha, max atom move = 1 2.40793e-06 Iterations, force evaluations = 1050 2097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.585 | 15.585 | 15.585 | 0.0 | 97.91 Neigh | 0.015378 | 0.015378 | 0.015378 | 0.0 | 0.10 Comm | 0.086508 | 0.086508 | 0.086508 | 0.0 | 0.54 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.00 Modify | 0.0011954 | 0.0011954 | 0.0011954 | 0.0 | 0.01 Other | | 0.2295 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134285 ave 134285 max 134285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134285 Ave neighs/atom = 1157.63 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 : 2012060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012060 -19.594341 -19.594341 -0.55796011 0.17924454 -0.028402302 -1.8247226 -19.594341 0 2012100 -19.594349 -19.594349 0.1597617 0.08981691 0.16806438 0.2214038 -19.594349 0 2012200 -19.594349 -19.594349 0.0089191282 0.051923718 -0.013984248 -0.011182085 -19.594349 0 2012300 -19.594349 -19.594349 0.00092439105 0.027478808 -0.057182533 0.032476898 -19.594349 0 2012400 -19.594349 -19.594349 0.011496944 0.0052965918 0.017406072 0.011788169 -19.594349 0 2012500 -19.594349 -19.594349 0.012922795 0.017042949 0.041189054 -0.019463618 -19.594349 0 2012600 -19.594349 -19.594349 0.012991082 0.012872039 0.00893196 0.017169248 -19.594349 0 2012700 -19.594349 -19.594349 0.00010546134 -0.0024519535 -0.0074358144 0.010204152 -19.594349 0 2012784 -19.594349 -19.594349 -3.605381e-06 -0.00011553947 -0.00011394686 0.00021867019 -19.594349 0 Loop time of 10.9684 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5943407963 -19.594349162 -19.594349162 Force two-norm initial, final = 0.00816963 2.29371e-06 Force max component initial, final = 0.00769253 9.21853e-07 Final line search alpha, max atom move = 0.5 4.60927e-07 Iterations, force evaluations = 724 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.742 | 10.742 | 10.742 | 0.0 | 97.94 Neigh | 0.0077231 | 0.0077231 | 0.0077231 | 0.0 | 0.07 Comm | 0.059525 | 0.059525 | 0.059525 | 0.0 | 0.54 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0008111 | 0.0008111 | 0.0008111 | 0.0 | 0.01 Other | | 0.1577 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134293 ave 134293 max 134293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134293 Ave neighs/atom = 1157.7 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 : 2012784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012784 -19.596075 -19.596075 -2.2961926 0.67981381 -0.069434535 -7.4989571 -19.596075 0 2012800 -19.59611 -19.59611 -0.19552085 -0.17673512 -0.18099352 -0.22883391 -19.59611 0 2012900 -19.596115 -19.596115 0.024200658 0.047208755 -0.1261644 0.15155762 -19.596115 0 2013000 -19.596116 -19.596116 0.0029047251 0.019376484 -0.03272469 0.022062382 -19.596116 0 2013100 -19.596116 -19.596116 0.0087631627 -0.059001909 -0.0011563261 0.086447723 -19.596116 0 2013200 -19.596116 -19.596116 0.027079103 0.038870448 0.022955242 0.019411619 -19.596116 0 2013300 -19.596116 -19.596116 -0.0048058112 -0.0041051718 -0.0069849625 -0.0033272992 -19.596116 0 2013400 -19.596116 -19.596116 0.0032980162 0.0046087485 0.002729581 0.002555719 -19.596116 0 2013500 -19.596116 -19.596116 -0.0015355584 -0.0013040606 -0.001723171 -0.0015794435 -19.596116 0 2013600 -19.596116 -19.596116 8.8353011e-05 0.00048059582 -0.0003514642 0.00013592741 -19.596116 0 2013700 -19.596116 -19.596116 1.6497058e-07 -2.5396396e-08 4.0101114e-07 1.1929699e-07 -19.596116 0 2013716 -19.596116 -19.596116 3.0587444e-07 -4.7568067e-07 1.4310135e-06 -3.7709506e-08 -19.596116 0 Loop time of 14.1313 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5960753491 -19.5961162016 -19.5961162016 Force two-norm initial, final = 0.0322681 6.53396e-09 Force max component initial, final = 0.0316128 6.03212e-09 Final line search alpha, max atom move = 1 6.03212e-09 Iterations, force evaluations = 932 1861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.834 | 13.834 | 13.834 | 0.0 | 97.90 Neigh | 0.015431 | 0.015431 | 0.015431 | 0.0 | 0.11 Comm | 0.077003 | 0.077003 | 0.077003 | 0.0 | 0.54 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.01 Other | | 0.2036 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134268 ave 134268 max 134268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134268 Ave neighs/atom = 1157.48 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 : 2013716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2013716 -19.599141 -19.599141 -4.0154744 1.1375238 -0.10913882 -13.074808 -19.599141 0 2013800 -19.599246 -19.599246 0.61351404 0.64302535 0.60630165 0.59121513 -19.599246 0 2013900 -19.59925 -19.59925 -0.06923983 -0.084624944 -0.32082139 0.19772684 -19.59925 0 2014000 -19.599252 -19.599252 0.19347496 0.18577181 0.22032375 0.17432932 -19.599252 0 2014100 -19.599253 -19.599253 0.055306368 0.0018779076 0.13857992 0.025461274 -19.599253 0 2014200 -19.599254 -19.599254 -0.019028217 0.025030497 -0.13858158 0.056466432 -19.599254 0 2014300 -19.599254 -19.599254 -0.01695471 0.0042871096 -0.087382307 0.032231066 -19.599254 0 2014400 -19.599254 -19.599254 0.025759527 0.039948597 0.11234827 -0.075018289 -19.599254 0 2014500 -19.599254 -19.599254 -0.00099820941 -0.00094979262 -0.014125359 0.012080524 -19.599254 0 2014600 -19.599254 -19.599254 0.0050831773 0.0092227651 0.0030977656 0.0029290014 -19.599254 0 2014700 -19.599254 -19.599254 -0.0034828346 -0.0026858493 -0.0015248467 -0.0062378078 -19.599254 0 2014782 -19.599254 -19.599254 0.0015051602 0.0013783321 0.0012358959 0.0019012528 -19.599254 0 Loop time of 16.3877 on 1 procs for 1066 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5991408003 -19.59925405 -19.59925405 Force two-norm initial, final = 0.0561477 1.12101e-05 Force max component initial, final = 0.0551134 8.0142e-06 Final line search alpha, max atom move = 1 8.0142e-06 Iterations, force evaluations = 1066 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.024 | 16.024 | 16.024 | 0.0 | 97.78 Neigh | 0.035209 | 0.035209 | 0.035209 | 0.0 | 0.21 Comm | 0.091184 | 0.091184 | 0.091184 | 0.0 | 0.56 Output | 0.00030565 | 0.00030565 | 0.00030565 | 0.0 | 0.00 Modify | 0.0013304 | 0.0013304 | 0.0013304 | 0.0 | 0.01 Other | | 0.2359 | | | 1.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134227 ave 134227 max 134227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134227 Ave neighs/atom = 1157.13 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 : 2014782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014782 -19.603587 -19.603587 -5.7434094 1.4871167 -0.12313486 -18.59421 -19.603587 0 2014800 -19.603771 -19.603771 -0.37704637 -0.43275972 -0.48532979 -0.21304961 -19.603771 0 2014900 -19.603807 -19.603807 -0.2053642 -0.014772923 0.15497507 -0.75629474 -19.603807 0 2015000 -19.603812 -19.603812 0.23541905 0.36707219 0.38545217 -0.046267194 -19.603812 0 2015100 -19.603813 -19.603813 -0.058714444 -0.13002464 0.056290667 -0.10240936 -19.603813 0 2015200 -19.603814 -19.603814 -0.0058693438 8.4808459e-05 -0.022194336 0.0045014958 -19.603814 0 2015300 -19.603814 -19.603814 -0.0025323977 -0.0035570669 -0.0017660663 -0.0022740601 -19.603814 0 2015400 -19.603814 -19.603814 0.0045185506 0.0054292011 -8.0109281e-05 0.00820656 -19.603814 0 2015500 -19.603814 -19.603814 0.00060162175 0.0014777242 -0.00033983663 0.00066697771 -19.603814 0 2015600 -19.603814 -19.603814 -0.00087161302 -0.00069584942 -0.0010439219 -0.00087506771 -19.603814 0 2015700 -19.603814 -19.603814 0.00020918093 -0.00045739667 0.00093582195 0.00014911751 -19.603814 0 2015800 -19.603814 -19.603814 0.00042078416 0.00096528564 -0.00033712432 0.00063419117 -19.603814 0 2015839 -19.603814 -19.603814 -1.8227812e-07 -1.3824089e-07 -2.814214e-07 -1.2717207e-07 -19.603814 0 Loop time of 16.1873 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6035874485 -19.6038138421 -19.6038138421 Force two-norm initial, final = 0.079764 2.48153e-07 Force max component initial, final = 0.0783662 5.37686e-08 Final line search alpha, max atom move = 0.5 2.68843e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.782 | 15.782 | 15.782 | 0.0 | 97.50 Neigh | 0.084679 | 0.084679 | 0.084679 | 0.0 | 0.52 Comm | 0.090883 | 0.090883 | 0.090883 | 0.0 | 0.56 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.01 Other | | 0.2282 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134261 ave 134261 max 134261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134261 Ave neighs/atom = 1157.42 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 : 2015839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2015839 -19.609484 -19.609484 -7.4839581 1.7459146 -0.18226771 -24.015521 -19.609484 0 2015900 -19.60985 -19.60985 -1.6045307 -2.3464511 -4.4392543 1.9721133 -19.60985 0 2016000 -19.609863 -19.609863 -0.10855989 -0.098591637 0.12539845 -0.35248649 -19.609863 0 2016100 -19.609864 -19.609864 -0.15576597 -0.12655727 -0.20116664 -0.13957401 -19.609864 0 2016200 -19.609865 -19.609865 -0.14179868 -0.14333354 -0.13416432 -0.14789818 -19.609865 0 2016300 -19.609865 -19.609865 -0.02774668 0.074724578 -0.060096133 -0.097868486 -19.609865 0 2016400 -19.609865 -19.609865 0.038257914 0.0043242083 0.084983544 0.025465988 -19.609865 0 2016500 -19.609865 -19.609865 -0.0010283806 -0.015701902 -0.012941636 0.025558396 -19.609865 0 2016600 -19.609865 -19.609865 0.014792917 0.028926771 0.0051548167 0.010297164 -19.609865 0 2016662 -19.609865 -19.609865 -7.9437223e-05 0.00016992798 -0.00054199815 0.0001337585 -19.609865 0 Loop time of 12.6285 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6094837351 -19.6098651501 -19.6098651501 Force two-norm initial, final = 0.102942 4.09909e-06 Force max component initial, final = 0.101191 2.28312e-06 Final line search alpha, max atom move = 1 2.28312e-06 Iterations, force evaluations = 823 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.281 | 12.281 | 12.281 | 0.0 | 97.25 Neigh | 0.09636 | 0.09636 | 0.09636 | 0.0 | 0.76 Comm | 0.072588 | 0.072588 | 0.072588 | 0.0 | 0.57 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.01 Other | | 0.1778 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134293 ave 134293 max 134293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134293 Ave neighs/atom = 1157.7 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2016662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2016662 -19.616912 -19.616912 -9.1657563 1.9326429 -0.14078204 -29.28913 -19.616912 0 2016700 -19.617436 -19.617436 -0.74736575 -0.3981519 0.17211851 -2.0160639 -19.617436 0 2016800 -19.61749 -19.61749 -0.0079637296 -0.055961312 0.050701173 -0.018631049 -19.61749 0 2016900 -19.61749 -19.61749 -0.011879307 -0.042358212 0.0013140469 0.0054062439 -19.61749 0 2017000 -19.617491 -19.617491 -0.01954372 -0.03619536 0.027574259 -0.050010059 -19.617491 0 2017100 -19.617491 -19.617491 0.023108621 -0.01006426 0.075493189 0.0038969345 -19.617491 0 2017200 -19.617491 -19.617491 -0.0001740163 -0.00023189807 -8.8537613e-05 -0.00020161321 -19.617491 0 2017300 -19.617491 -19.617491 6.8401605e-05 -0.00012754779 -0.00022207715 0.00055482976 -19.617491 0 2017368 -19.617491 -19.617491 2.5371653e-09 2.5503559e-08 -2.7855656e-08 9.9635932e-09 -19.617491 0 Loop time of 10.8704 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6169120355 -19.6174905797 -19.6174905797 Force two-norm initial, final = 0.125475 1.56851e-08 Force max component initial, final = 0.123374 3.66338e-09 Final line search alpha, max atom move = 0.5 1.83169e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.574 | 10.574 | 10.574 | 0.0 | 97.27 Neigh | 0.080539 | 0.080539 | 0.080539 | 0.0 | 0.74 Comm | 0.0621 | 0.0621 | 0.0621 | 0.0 | 0.57 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.01 Other | | 0.1526 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134335 ave 134335 max 134335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134335 Ave neighs/atom = 1158.06 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 : 2017368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2017368 -19.625955 -19.625955 -10.943415 1.8387962 -0.1023541 -34.566687 -19.625955 0 2017400 -19.626676 -19.626676 -0.071088442 -2.8266706 -0.87285903 3.4862643 -19.626676 0 2017500 -19.626773 -19.626773 -0.11070313 0.041832481 -0.22133559 -0.15260628 -19.626773 0 2017600 -19.626774 -19.626774 0.042168736 0.11393645 0.02945941 -0.016889654 -19.626774 0 2017700 -19.626774 -19.626774 -0.064679018 -0.010211455 0.034234493 -0.21806009 -19.626774 0 2017800 -19.626774 -19.626774 -0.017709587 -0.013292816 -0.026693487 -0.013142458 -19.626774 0 2017900 -19.626774 -19.626774 0.0038817863 -0.022903124 0.019229941 0.015318541 -19.626774 0 2018000 -19.626774 -19.626774 0.032212576 0.025132971 0.037057775 0.034446984 -19.626774 0 2018100 -19.626774 -19.626774 0.0014917419 0.0042149112 0.0028974367 -0.0026371222 -19.626774 0 2018200 -19.626774 -19.626774 -5.1027154e-05 -0.00036309162 0.00022106511 -1.1054952e-05 -19.626774 0 2018300 -19.626774 -19.626774 -1.8737092e-06 1.130806e-05 -2.0697296e-05 3.7681078e-06 -19.626774 0 2018400 -19.626774 -19.626774 6.5105532e-06 1.215822e-05 9.1360916e-06 -1.7626525e-06 -19.626774 0 2018425 -19.626774 -19.626774 7.613815e-09 8.946861e-09 1.0494411e-07 -9.1049525e-08 -19.626774 0 Loop time of 16.2277 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6259553448 -19.6267740817 -19.6267740817 Force two-norm initial, final = 0.147943 4.76288e-09 Force max component initial, final = 0.14555 1.06502e-09 Final line search alpha, max atom move = 0.5 5.32512e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.761 | 15.761 | 15.761 | 0.0 | 97.12 Neigh | 0.14272 | 0.14272 | 0.14272 | 0.0 | 0.88 Comm | 0.09389 | 0.09389 | 0.09389 | 0.0 | 0.58 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.01 Other | | 0.2288 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134424 ave 134424 max 134424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134424 Ave neighs/atom = 1158.83 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2018425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2018425 -19.636687 -19.636687 -12.711771 1.4886735 -0.010711763 -39.613274 -19.636687 0 2018500 -19.637751 -19.637751 -1.6332666 -2.4805647 -0.57724702 -1.8419881 -19.637751 0 2018600 -19.637782 -19.637782 -0.0043846079 0.1947954 -0.10297338 -0.10497584 -19.637782 0 2018700 -19.637782 -19.637782 0.11491127 0.15562854 0.069678532 0.11942674 -19.637782 0 2018800 -19.637783 -19.637783 0.0022605433 0.13598674 -0.021608581 -0.10759653 -19.637783 0 2018900 -19.637783 -19.637783 -0.00010260229 -0.0017733901 0.0077156293 -0.0062500461 -19.637783 0 2019000 -19.637783 -19.637783 0.00051007085 0.0010380561 0.00091735609 -0.00042519965 -19.637783 0 2019100 -19.637783 -19.637783 0.00024928314 -0.00030406638 -0.0002121375 0.0012640533 -19.637783 0 2019200 -19.637783 -19.637783 -3.9317645e-05 -9.6946477e-05 -5.3983762e-05 3.2977305e-05 -19.637783 0 2019300 -19.637783 -19.637783 5.7923801e-08 3.1010744e-08 3.9738546e-08 1.0302211e-07 -19.637783 0 2019400 -19.637783 -19.637783 -2.518291e-10 8.9896757e-10 1.1711784e-10 -1.7715727e-09 -19.637783 0 2019422 -19.637783 -19.637783 1.9484925e-10 -1.6925727e-10 4.7592719e-10 2.7787782e-10 -19.637783 0 Loop time of 15.2837 on 1 procs for 997 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6366865317 -19.6377829999 -19.6377829999 Force two-norm initial, final = 0.169394 2.55225e-12 Force max component initial, final = 0.166726 2.0022e-12 Final line search alpha, max atom move = 1 2.0022e-12 Iterations, force evaluations = 997 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.838 | 14.838 | 14.838 | 0.0 | 97.08 Neigh | 0.14018 | 0.14018 | 0.14018 | 0.0 | 0.92 Comm | 0.088411 | 0.088411 | 0.088411 | 0.0 | 0.58 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.01 Other | | 0.2156 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134392 ave 134392 max 134392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134392 Ave neighs/atom = 1158.55 Neighbor list builds = 73 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 : 2019422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019422 -19.649136 -19.649136 -14.371355 0.90383357 0.15849515 -44.176395 -19.649136 0 2019500 -19.650482 -19.650482 -1.8208691 -2.6167543 2.0247975 -4.8706505 -19.650482 0 2019600 -19.650531 -19.650531 0.34438801 0.58915237 0.36818413 0.075827523 -19.650531 0 2019700 -19.650532 -19.650532 0.0045090962 -0.010428077 0.012689506 0.01126586 -19.650532 0 2019800 -19.650532 -19.650532 0.043587897 0.038820212 0.035227904 0.056715576 -19.650532 0 2019900 -19.650532 -19.650532 -0.017046207 -0.025877611 -0.032226265 0.0069652564 -19.650532 0 2020000 -19.650532 -19.650532 0.005713149 0.0081255082 0.025704312 -0.016690373 -19.650532 0 2020100 -19.650532 -19.650532 0.0052871206 -0.0011740918 0.017204702 -0.00016924898 -19.650532 0 2020200 -19.650532 -19.650532 0.010102452 0.012336464 -0.002937225 0.020908116 -19.650532 0 2020232 -19.650532 -19.650532 0.0004027855 0.00025522134 0.00013279346 0.00082034172 -19.650532 0 Loop time of 12.5242 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6491356172 -19.6505317062 -19.6505317062 Force two-norm initial, final = 0.188792 5.98504e-06 Force max component initial, final = 0.185837 3.45101e-06 Final line search alpha, max atom move = 1 3.45101e-06 Iterations, force evaluations = 810 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.096 | 12.096 | 12.096 | 0.0 | 96.58 Neigh | 0.17448 | 0.17448 | 0.17448 | 0.0 | 1.39 Comm | 0.075702 | 0.075702 | 0.075702 | 0.0 | 0.60 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.01 Other | | 0.1766 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134495 ave 134495 max 134495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134495 Ave neighs/atom = 1159.44 Neighbor list builds = 91 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 : 2020232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020232 -19.663225 -19.663225 -15.842597 -0.091460491 0.53078883 -47.967121 -19.663225 0 2020300 -19.664869 -19.664869 -0.33412961 0.2164925 -0.44983727 -0.76904406 -19.664869 0 2020400 -19.664909 -19.664909 -0.25279571 -0.45200504 -0.15624997 -0.15013211 -19.664909 0 2020500 -19.66491 -19.66491 0.071517147 0.12386685 0.044794934 0.045889655 -19.66491 0 2020600 -19.66491 -19.66491 0.016395789 0.0028267427 0.03960812 0.0067525046 -19.66491 0 2020700 -19.66491 -19.66491 0.014070752 0.021269197 0.009318803 0.011624256 -19.66491 0 2020800 -19.66491 -19.66491 0.0017089771 -0.0013751069 0.0031602892 0.0033417491 -19.66491 0 2020900 -19.66491 -19.66491 0.021335191 0.030980587 0.014313815 0.018711171 -19.66491 0 2021000 -19.66491 -19.66491 -0.00012162771 1.4460637e-05 0.00026803914 -0.00064738291 -19.66491 0 2021100 -19.66491 -19.66491 -0.00011534641 5.0603457e-05 -0.00018855992 -0.00020808277 -19.66491 0 2021200 -19.66491 -19.66491 -1.3128506e-05 -3.282415e-06 -1.880606e-05 -1.7297043e-05 -19.66491 0 2021300 -19.66491 -19.66491 -4.6133915e-07 -3.6661217e-07 -5.4430829e-07 -4.7309698e-07 -19.66491 0 2021391 -19.66491 -19.66491 -6.1527635e-09 -2.2022624e-09 -7.8270033e-09 -8.4290246e-09 -19.66491 0 Loop time of 17.6616 on 1 procs for 1159 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 = -19.6632254583 -19.6649101411 -19.6649101411 Force two-norm initial, final = 0.204935 1.70913e-10 Force max component initial, final = 0.20167 3.99228e-11 Final line search alpha, max atom move = 0.5 1.99614e-11 Iterations, force evaluations = 1159 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.214 | 17.214 | 17.214 | 0.0 | 97.47 Neigh | 0.096556 | 0.096556 | 0.096556 | 0.0 | 0.55 Comm | 0.099131 | 0.099131 | 0.099131 | 0.0 | 0.56 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.00 Modify | 0.0012393 | 0.0012393 | 0.0012393 | 0.0 | 0.01 Other | | 0.25 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134630 ave 134630 max 134630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134630 Ave neighs/atom = 1160.6 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 : 2021391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2021391 -19.678675 -19.678675 -16.948643 -1.5495537 1.1308273 -50.427203 -19.678675 0 2021400 -19.680198 -19.680198 3.4783326 -0.29870496 7.0538176 3.6798851 -19.680198 0 2021500 -19.680564 -19.680564 0.32837808 1.5213124 -1.6986676 1.1624894 -19.680564 0 2021600 -19.68058 -19.68058 -0.023950345 -0.24556291 -0.043533503 0.21724538 -19.68058 0 2021700 -19.68058 -19.68058 -0.10417647 -0.1774944 -0.10038723 -0.034647766 -19.68058 0 2021800 -19.680581 -19.680581 0.07866033 0.083249915 0.043199576 0.1095315 -19.680581 0 2021900 -19.680581 -19.680581 -0.032775185 -0.018300355 -0.056194594 -0.023830608 -19.680581 0 2022000 -19.680581 -19.680581 0.021831331 0.036606317 0.00043970758 0.028447968 -19.680581 0 2022100 -19.680581 -19.680581 0.00047002317 0.00084190307 0.00029306707 0.00027509938 -19.680581 0 2022200 -19.680581 -19.680581 -0.0015976237 -0.0015495014 -0.0009319759 -0.0023113938 -19.680581 0 2022300 -19.680581 -19.680581 -0.00039316124 -0.00031774853 -0.00025082885 -0.00061090633 -19.680581 0 2022400 -19.680581 -19.680581 -0.00029627941 0.00013466298 -0.00033090003 -0.00069260117 -19.680581 0 2022500 -19.680581 -19.680581 0.00015923108 8.7412931e-05 9.3629966e-05 0.00029665035 -19.680581 0 2022600 -19.680581 -19.680581 -5.7666984e-06 -1.051514e-05 -5.7016984e-06 -1.0832566e-06 -19.680581 0 2022700 -19.680581 -19.680581 -4.7872202e-07 1.0506842e-07 -3.1699623e-06 1.6287279e-06 -19.680581 0 2022707 -19.680581 -19.680581 2.6569461e-06 2.0240271e-06 5.8447784e-06 1.020328e-07 -19.680581 0 Loop time of 20.1699 on 1 procs for 1316 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6786750599 -19.6805805975 -19.6805805975 Force two-norm initial, final = 0.215559 2.61827e-08 Force max component initial, final = 0.211885 2.45445e-08 Final line search alpha, max atom move = 1 2.45445e-08 Iterations, force evaluations = 1316 2629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.62 | 19.62 | 19.62 | 0.0 | 97.27 Neigh | 0.14984 | 0.14984 | 0.14984 | 0.0 | 0.74 Comm | 0.11461 | 0.11461 | 0.11461 | 0.0 | 0.57 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0013916 | 0.0013916 | 0.0013916 | 0.0 | 0.01 Other | | 0.2836 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134764 ave 134764 max 134764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134764 Ave neighs/atom = 1161.76 Neighbor list builds = 78 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2022707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2022707 -19.694873 -19.694873 -17.388364 -3.4939996 2.0904353 -50.761528 -19.694873 0 2022800 -19.696807 -19.696807 -3.3587152 -4.6628081 -1.1058047 -4.3075328 -19.696807 0 2022900 -19.696838 -19.696838 -0.05870483 -0.058739581 0.097441284 -0.21481619 -19.696838 0 2023000 -19.696839 -19.696839 -0.011668286 0.055959933 -0.069465503 -0.021499289 -19.696839 0 2023100 -19.696839 -19.696839 0.03058092 0.046193877 0.040576842 0.0049720405 -19.696839 0 2023200 -19.696839 -19.696839 0.0021240198 0.0007121288 0.0039929805 0.0016669502 -19.696839 0 2023300 -19.696839 -19.696839 0.00012714359 1.300556e-05 -0.00015522313 0.00052364835 -19.696839 0 2023400 -19.696839 -19.696839 2.3085888e-05 -1.1123224e-05 2.1878507e-05 5.850238e-05 -19.696839 0 2023419 -19.696839 -19.696839 5.5039604e-06 5.3144892e-06 5.6778438e-06 5.5195481e-06 -19.696839 0 Loop time of 10.9677 on 1 procs for 712 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 = -19.6948726205 -19.696838875 -19.696838875 Force two-norm initial, final = 0.217484 6.16601e-08 Force max component initial, final = 0.213157 2.38282e-08 Final line search alpha, max atom move = 0.5 1.19141e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.621 | 10.621 | 10.621 | 0.0 | 96.84 Neigh | 0.12744 | 0.12744 | 0.12744 | 0.0 | 1.16 Comm | 0.064782 | 0.064782 | 0.064782 | 0.0 | 0.59 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00077009 | 0.00077009 | 0.00077009 | 0.0 | 0.01 Other | | 0.1539 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134902 ave 134902 max 134902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134902 Ave neighs/atom = 1162.95 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 : 2023419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2023419 -19.710714 -19.710714 -16.67972 -5.9200438 3.5730453 -47.69216 -19.710714 0 2023500 -19.71243 -19.71243 -0.33270723 -0.032245189 -0.30756125 -0.65831527 -19.71243 0 2023600 -19.712482 -19.712482 -0.0045223315 -0.044743534 0.034547144 -0.0033706047 -19.712482 0 2023700 -19.712484 -19.712484 0.00030965992 0.0046947311 0.00038778256 -0.0041535339 -19.712484 0 2023800 -19.712484 -19.712484 0.0027378772 -0.027469771 0.015813855 0.019869547 -19.712484 0 2023900 -19.712484 -19.712484 -0.0027279706 0.00065283466 -0.0060191697 -0.0028175768 -19.712484 0 2024000 -19.712484 -19.712484 -0.00034296764 -0.00038530924 -0.00029956689 -0.00034402679 -19.712484 0 2024100 -19.712484 -19.712484 -0.00074125652 -0.0018319613 0.00027164418 -0.00066345247 -19.712484 0 2024200 -19.712484 -19.712484 -0.0003769032 -0.00013355294 -0.00046368528 -0.00053347138 -19.712484 0 2024300 -19.712484 -19.712484 1.8952276e-05 9.9702588e-06 3.4960808e-05 1.1925761e-05 -19.712484 0 2024400 -19.712484 -19.712484 -4.8898723e-08 -1.3796337e-07 -1.0067838e-07 9.1945577e-08 -19.712484 0 2024479 -19.712484 -19.712484 -6.1794151e-11 2.2130997e-08 -2.3266243e-08 9.4986271e-10 -19.712484 0 Loop time of 16.2863 on 1 procs for 1060 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 = -19.7107144331 -19.7124838318 -19.7124838318 Force two-norm initial, final = 0.205767 1.84166e-10 Force max component initial, final = 0.200145 9.75814e-11 Final line search alpha, max atom move = 0.5 4.87907e-11 Iterations, force evaluations = 1060 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.783 | 15.783 | 15.783 | 0.0 | 96.91 Neigh | 0.17814 | 0.17814 | 0.17814 | 0.0 | 1.09 Comm | 0.095171 | 0.095171 | 0.095171 | 0.0 | 0.58 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.01 Other | | 0.2284 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134991 ave 134991 max 134991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134991 Ave neighs/atom = 1163.72 Neighbor list builds = 93 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2024479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2024479 -19.72457 -19.72457 -14.360841 -8.4642335 5.6669984 -40.285289 -19.72457 0 2024500 -19.725667 -19.725667 0.65937859 0.23746381 0.93737535 0.80329663 -19.725667 0 2024600 -19.725841 -19.725841 -0.28930549 0.055615404 -0.42851451 -0.49501738 -19.725841 0 2024700 -19.725849 -19.725849 -0.19089569 -0.22772229 -0.11085432 -0.23411047 -19.725849 0 2024800 -19.725852 -19.725852 -0.39212096 -0.36665433 -0.4946844 -0.31502414 -19.725852 0 2024900 -19.725859 -19.725859 0.00014616681 0.010376108 -0.0099008008 -3.6806303e-05 -19.725859 0 2025000 -19.725859 -19.725859 0.00037951414 0.0008603251 -0.00011269998 0.00039091731 -19.725859 0 2025100 -19.725859 -19.725859 8.6431526e-06 2.345881e-05 1.802614e-05 -1.5555492e-05 -19.725859 0 2025191 -19.725859 -19.725859 -1.0223291e-06 -1.0540396e-06 -1.0382185e-06 -9.7472937e-07 -19.725859 0 Loop time of 10.9122 on 1 procs for 712 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 = -19.7245695229 -19.7258593136 -19.7258593136 Force two-norm initial, final = 0.177345 6.2764e-08 Force max component initial, final = 0.168967 1.32194e-08 Final line search alpha, max atom move = 0.5 6.60971e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.607 | 10.607 | 10.607 | 0.0 | 97.21 Neigh | 0.088118 | 0.088118 | 0.088118 | 0.0 | 0.81 Comm | 0.062388 | 0.062388 | 0.062388 | 0.0 | 0.57 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.01 Other | | 0.1534 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135032 ave 135032 max 135032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135032 Ave neighs/atom = 1164.07 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 : 2025191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2025191 -19.734573 -19.734573 -10.314025 -10.749654 8.1578483 -28.350269 -19.734573 0 2025200 -19.735021 -19.735021 -0.97001566 -0.67467422 -0.84879745 -1.3865753 -19.735021 0 2025300 -19.735241 -19.735241 0.72170029 1.2245485 0.36371706 0.57683531 -19.735241 0 2025400 -19.735243 -19.735243 0.37745909 0.44903153 0.13701776 0.54632797 -19.735243 0 2025500 -19.735244 -19.735244 -0.18638374 -0.20984841 -0.33891389 -0.010388925 -19.735244 0 2025600 -19.735247 -19.735247 -0.22354495 -0.14768117 -0.20323888 -0.31971479 -19.735247 0 2025700 -19.735248 -19.735248 0.013226492 0.091707907 -0.12309955 0.071071119 -19.735248 0 2025800 -19.735249 -19.735249 0.0080234525 -0.0086175795 0.038392106 -0.0057041687 -19.735249 0 2025900 -19.735249 -19.735249 -0.013939747 -0.035376 -0.017467841 0.011024601 -19.735249 0 2026000 -19.735249 -19.735249 0.00015177844 0.00036001488 0.00038871578 -0.00029339533 -19.735249 0 2026100 -19.735249 -19.735249 0.00014956707 5.7095117e-05 0.00024563308 0.00014597302 -19.735249 0 2026138 -19.735249 -19.735249 2.9567671e-05 6.9604311e-06 -1.4653502e-05 9.6396084e-05 -19.735249 0 Loop time of 14.5274 on 1 procs for 947 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7345730643 -19.7352490535 -19.7352490535 Force two-norm initial, final = 0.13381 4.85196e-07 Force max component initial, final = 0.118854 4.04164e-07 Final line search alpha, max atom move = 1 4.04164e-07 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.148 | 14.148 | 14.148 | 0.0 | 97.39 Neigh | 0.092019 | 0.092019 | 0.092019 | 0.0 | 0.63 Comm | 0.081603 | 0.081603 | 0.081603 | 0.0 | 0.56 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.00 Modify | 0.0010014 | 0.0010014 | 0.0010014 | 0.0 | 0.01 Other | | 0.2048 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135140 ave 135140 max 135140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135140 Ave neighs/atom = 1165 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 : 2026138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2026138 -19.739398 -19.739398 -4.8974665 -12.171567 10.700532 -13.221365 -19.739398 0 2026200 -19.739599 -19.739599 0.024009799 0.055199655 0.067000248 -0.050170506 -19.739599 0 2026300 -19.739604 -19.739604 0.45768829 0.86234002 -0.0085996952 0.51932453 -19.739604 0 2026400 -19.739605 -19.739605 -0.007588842 0.056259367 -0.020865085 -0.058160808 -19.739605 0 2026500 -19.739606 -19.739606 -0.018809357 -0.0245924 -0.0048344112 -0.027001261 -19.739606 0 2026600 -19.739606 -19.739606 -0.00044186698 -0.0016256865 -0.00057782945 0.00087791499 -19.739606 0 2026700 -19.739606 -19.739606 -5.8841704e-05 -0.00011469648 6.8183742e-05 -0.00013001238 -19.739606 0 2026800 -19.739606 -19.739606 4.0838533e-05 3.2877048e-05 7.5603513e-05 1.4035038e-05 -19.739606 0 2026843 -19.739606 -19.739606 -2.8319053e-07 -1.8164878e-06 7.2678597e-06 -6.3009436e-06 -19.739606 0 Loop time of 10.7816 on 1 procs for 705 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7393984936 -19.7396055429 -19.7396055429 Force two-norm initial, final = 0.0886532 5.55401e-08 Force max component initial, final = 0.0554117 3.04484e-08 Final line search alpha, max atom move = 0.5 1.52242e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.515 | 10.515 | 10.515 | 0.0 | 97.53 Neigh | 0.053622 | 0.053622 | 0.053622 | 0.0 | 0.50 Comm | 0.06005 | 0.06005 | 0.06005 | 0.0 | 0.56 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.01 Other | | 0.1521 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135211 ave 135211 max 135211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135211 Ave neighs/atom = 1165.61 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 : 2026843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2026843 -19.739029 -19.739029 0.64752356 -12.414374 12.498976 1.8579694 -19.739029 0 2026900 -19.739088 -19.739088 -0.40708436 -0.40216087 -0.82533372 0.0062415082 -19.739088 0 2027000 -19.739089 -19.739089 -0.13156072 -0.35609599 0.019004531 -0.057590692 -19.739089 0 2027100 -19.73909 -19.73909 -0.14815646 -0.11342541 0.027339683 -0.35838365 -19.73909 0 2027200 -19.739091 -19.739091 0.01512759 0.026878044 0.00062504582 0.017879681 -19.739091 0 2027300 -19.739091 -19.739091 0.010232125 0.022074634 0.017670122 -0.0090483794 -19.739091 0 2027400 -19.739091 -19.739091 0.014976733 -0.0089732424 0.02239099 0.03151245 -19.739091 0 2027500 -19.739091 -19.739091 0.012718019 0.01100788 0.016714514 0.010431664 -19.739091 0 2027600 -19.739091 -19.739091 -0.0026610222 0.0065310974 -0.0051639997 -0.0093501643 -19.739091 0 2027700 -19.739091 -19.739091 -0.00056661297 -0.00037305307 -9.2100097e-05 -0.0012346857 -19.739091 0 2027715 -19.739091 -19.739091 0.0011808294 0.00020935617 0.0006941265 0.0026390056 -19.739091 0 Loop time of 13.3057 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7390289813 -19.7390907622 -19.7390907622 Force two-norm initial, final = 0.0745492 1.15649e-05 Force max component initial, final = 0.0523768 1.10587e-05 Final line search alpha, max atom move = 1 1.10587e-05 Iterations, force evaluations = 872 1743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.022 | 13.022 | 13.022 | 0.0 | 97.87 Neigh | 0.023174 | 0.023174 | 0.023174 | 0.0 | 0.17 Comm | 0.071703 | 0.071703 | 0.071703 | 0.0 | 0.54 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.01 Other | | 0.1878 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135173 ave 135173 max 135173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135173 Ave neighs/atom = 1165.28 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 : 2027715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2027715 -19.734777 -19.734777 5.0853767 -11.569576 13.170165 13.655541 -19.734777 0 2027800 -19.734934 -19.734934 -0.076172608 -0.099238691 0.019936927 -0.14921606 -19.734934 0 2027900 -19.734935 -19.734935 0.2091237 0.43840659 0.045865665 0.14309886 -19.734935 0 2028000 -19.734935 -19.734935 0.0010756568 0.0054451026 0.00056522195 -0.0027833542 -19.734935 0 2028100 -19.734935 -19.734935 0.00041428713 0.0017831479 0.000510075 -0.0010503615 -19.734935 0 2028200 -19.734935 -19.734935 0.0015435064 0.00010548318 0.0024296931 0.0020953429 -19.734935 0 2028300 -19.734935 -19.734935 0.00061241596 0.0031191416 -0.00064856983 -0.00063332391 -19.734935 0 2028400 -19.734935 -19.734935 -2.2409338e-05 -0.00051744587 0.00057345209 -0.00012323423 -19.734935 0 2028421 -19.734935 -19.734935 -2.2327376e-07 -6.2580975e-06 7.9791842e-07 4.7903578e-06 -19.734935 0 Loop time of 10.7987 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7347768772 -19.734935232 -19.734935232 Force two-norm initial, final = 0.0939079 1.74001e-06 Force max component initial, final = 0.0572243 4.0087e-07 Final line search alpha, max atom move = 0.5 2.00435e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.56 | 10.56 | 10.56 | 0.0 | 97.79 Neigh | 0.027016 | 0.027016 | 0.027016 | 0.0 | 0.25 Comm | 0.058933 | 0.058933 | 0.058933 | 0.0 | 0.55 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.01 Other | | 0.1518 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135033 ave 135033 max 135033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135033 Ave neighs/atom = 1164.08 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 : 2028421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2028421 -19.737914 -19.737914 -3.4606252 -0.5131869 -0.36623711 -9.5024515 -19.737914 0 2028500 -19.737979 -19.737979 -0.074259615 -0.28891964 -0.045872889 0.11201369 -19.737979 0 2028600 -19.737981 -19.737981 0.28425249 0.30140233 0.083781927 0.46757321 -19.737981 0 2028700 -19.737982 -19.737982 -0.014369355 0.046211396 -0.0079473261 -0.081372134 -19.737982 0 2028800 -19.737982 -19.737982 -0.0032400361 0.028846657 -0.054347357 0.015780591 -19.737982 0 2028900 -19.737982 -19.737982 0.016460957 0.016916035 0.018133134 0.014333704 -19.737982 0 2029000 -19.737982 -19.737982 0.015488766 0.014380687 0.0076922945 0.024393318 -19.737982 0 2029100 -19.737982 -19.737982 0.0011531972 -0.00036120645 0.00035082472 0.0034699734 -19.737982 0 2029200 -19.737982 -19.737982 -0.0012226859 -9.2477359e-05 -0.0019881797 -0.0015874005 -19.737982 0 2029300 -19.737982 -19.737982 -0.0013757331 -0.0010815359 -0.0018625168 -0.0011831466 -19.737982 0 2029400 -19.737982 -19.737982 -8.2995e-05 -0.00018509098 1.7484571e-05 -8.1378591e-05 -19.737982 0 2029482 -19.737982 -19.737982 1.9598324e-07 2.2116629e-07 8.3357168e-08 2.8342625e-07 -19.737982 0 Loop time of 16.1528 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7379144261 -19.7379819352 -19.7379819352 Force two-norm initial, final = 0.040688 5.59227e-08 Force max component initial, final = 0.0398258 1.4165e-08 Final line search alpha, max atom move = 0.5 7.0825e-09 Iterations, force evaluations = 1061 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.814 | 15.814 | 15.814 | 0.0 | 97.90 Neigh | 0.022998 | 0.022998 | 0.022998 | 0.0 | 0.14 Comm | 0.086893 | 0.086893 | 0.086893 | 0.0 | 0.54 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0011287 | 0.0011287 | 0.0011287 | 0.0 | 0.01 Other | | 0.2278 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135086 ave 135086 max 135086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135086 Ave neighs/atom = 1164.53 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 : 2029482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2029482 -19.731849 -19.731849 7.2661781 -10.520251 13.099243 19.219542 -19.731849 0 2029500 -19.732079 -19.732079 -0.95431018 -4.2206001 -0.58477603 1.9424455 -19.732079 0 2029600 -19.732109 -19.732109 -0.19368179 -0.2605051 -0.0062165115 -0.31432374 -19.732109 0 2029700 -19.732112 -19.732112 0.050914587 0.10606811 0.082350068 -0.035674422 -19.732112 0 2029800 -19.732113 -19.732113 0.029863595 0.00072282118 -0.0050313385 0.093899302 -19.732113 0 2029900 -19.732113 -19.732113 -0.00093807562 -0.0014725928 0.00096323305 -0.0023048672 -19.732113 0 2030000 -19.732113 -19.732113 -7.4301615e-06 -2.3512615e-05 -0.00022722569 0.00022844782 -19.732113 0 2030001 -19.732113 -19.732113 -0.0019056916 -0.0034313337 0.00058035139 -0.0028660925 -19.732113 0 Loop time of 7.95579 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7318489239 -19.7321131626 -19.7321131626 Force two-norm initial, final = 0.10818 1.92164e-05 Force max component initial, final = 0.0805435 1.43856e-05 Final line search alpha, max atom move = 1 1.43856e-05 Iterations, force evaluations = 519 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7597 | 7.7597 | 7.7597 | 0.0 | 97.53 Neigh | 0.039367 | 0.039367 | 0.039367 | 0.0 | 0.49 Comm | 0.044069 | 0.044069 | 0.044069 | 0.0 | 0.55 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.01 Other | | 0.112 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134976 ave 134976 max 134976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134976 Ave neighs/atom = 1163.59 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 : 2030001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2030001 -19.725236 -19.725236 8.1778674 -8.6886911 11.600721 21.621572 -19.725236 0 2030100 -19.725555 -19.725555 1.0620683 1.6475619 0.94708402 0.5915591 -19.725555 0 2030200 -19.725556 -19.725556 0.038972657 0.02857831 0.072604758 0.015734903 -19.725556 0 2030300 -19.725556 -19.725556 0.026219042 -0.0064763543 0.057957897 0.027175585 -19.725556 0 2030400 -19.725556 -19.725556 0.013993272 0.011449778 0.019088455 0.011441583 -19.725556 0 2030464 -19.725556 -19.725556 -0.0017247112 -0.0014627313 -0.0037594948 4.8092363e-05 -19.725556 0 Loop time of 7.10072 on 1 procs for 463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7252363611 -19.7255561339 -19.7255561339 Force two-norm initial, final = 0.11056 1.69664e-05 Force max component initial, final = 0.0906269 1.57595e-05 Final line search alpha, max atom move = 1 1.57595e-05 Iterations, force evaluations = 463 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9102 | 6.9102 | 6.9102 | 0.0 | 97.32 Neigh | 0.050104 | 0.050104 | 0.050104 | 0.0 | 0.71 Comm | 0.040156 | 0.040156 | 0.040156 | 0.0 | 0.57 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.01 Other | | 0.09966 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134972 ave 134972 max 134972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134972 Ave neighs/atom = 1163.55 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2030464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2030464 -19.719106 -19.719106 7.7446356 -6.7740557 9.5506351 20.457327 -19.719106 0 2030500 -19.719369 -19.719369 0.1717003 0.30599671 -0.44622125 0.65532545 -19.719369 0 2030600 -19.719389 -19.719389 -0.017434068 -0.028928542 -0.0037647027 -0.01960896 -19.719389 0 2030700 -19.71939 -19.71939 -0.0227489 -0.012805269 0.027984483 -0.083425913 -19.71939 0 2030800 -19.71939 -19.71939 -0.0076113484 -0.012030353 -0.0081909696 -0.0026127229 -19.71939 0 2030900 -19.71939 -19.71939 0.0015013273 -0.0010191977 0.011222553 -0.0056993735 -19.71939 0 2031000 -19.71939 -19.71939 1.680798e-05 0.00055794548 -0.00090660335 0.00039908181 -19.71939 0 2031100 -19.71939 -19.71939 2.8312214e-05 -9.7506564e-05 0.00034305889 -0.00016061569 -19.71939 0 2031170 -19.71939 -19.71939 4.2057137e-08 8.2092984e-07 8.6008083e-08 -7.8076651e-07 -19.71939 0 Loop time of 10.8049 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7191059927 -19.7193895536 -19.7193895536 Force two-norm initial, final = 0.100248 3.99478e-07 Force max component initial, final = 0.0857655 8.24819e-08 Final line search alpha, max atom move = 0.5 4.1241e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.529 | 10.529 | 10.529 | 0.0 | 97.45 Neigh | 0.061852 | 0.061852 | 0.061852 | 0.0 | 0.57 Comm | 0.06052 | 0.06052 | 0.06052 | 0.0 | 0.56 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.01 Other | | 0.1526 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134951 ave 134951 max 134951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134951 Ave neighs/atom = 1163.37 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 : 2031170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2031170 -19.714091 -19.714091 6.4281995 -4.9764207 7.2716269 16.989392 -19.714091 0 2031200 -19.714266 -19.714266 -0.55325079 0.1876764 -1.3871098 -0.460319 -19.714266 0 2031300 -19.714286 -19.714286 -0.54442036 -0.45446458 -0.64464842 -0.53414807 -19.714286 0 2031400 -19.714287 -19.714287 -0.071352708 -0.057548529 -0.011978199 -0.1445314 -19.714287 0 2031500 -19.714287 -19.714287 0.040465345 0.039814845 0.13970097 -0.058119777 -19.714287 0 2031600 -19.714288 -19.714288 -0.01504551 -0.0084229159 -0.0058037719 -0.030909842 -19.714288 0 2031700 -19.714288 -19.714288 -0.046159247 0.0072101814 -0.095306267 -0.050381656 -19.714288 0 2031800 -19.714288 -19.714288 -0.00092740542 0.00071716605 -0.002922473 -0.00057690928 -19.714288 0 2031900 -19.714288 -19.714288 0.00052154589 0.001753983 0.00042045575 -0.00060980108 -19.714288 0 2032000 -19.714288 -19.714288 -0.00011181403 1.9101181e-05 -8.4577587e-05 -0.00026996569 -19.714288 0 2032100 -19.714288 -19.714288 -9.3202564e-06 -5.9045399e-06 -5.8717235e-06 -1.6184506e-05 -19.714288 0 2032131 -19.714288 -19.714288 3.4622816e-06 5.2338295e-06 9.1924025e-06 -4.0393872e-06 -19.714288 0 Loop time of 14.6753 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7140907182 -19.714287893 -19.714287893 Force two-norm initial, final = 0.0814659 4.81325e-08 Force max component initial, final = 0.0712414 3.85515e-08 Final line search alpha, max atom move = 1 3.85515e-08 Iterations, force evaluations = 961 1921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.324 | 14.324 | 14.324 | 0.0 | 97.60 Neigh | 0.061741 | 0.061741 | 0.061741 | 0.0 | 0.42 Comm | 0.081015 | 0.081015 | 0.081015 | 0.0 | 0.55 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.01 Other | | 0.2074 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134949 ave 134949 max 134949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134949 Ave neighs/atom = 1163.35 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 : 2032131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2032131 -19.710526 -19.710526 4.5805564 -3.3319492 4.9273201 12.146298 -19.710526 0 2032200 -19.71063 -19.71063 -0.098109815 -0.071129566 -0.12160753 -0.10159235 -19.71063 0 2032300 -19.710631 -19.710631 0.0096798071 -0.012293267 0.05167129 -0.010338601 -19.710631 0 2032400 -19.710631 -19.710631 0.0085778266 0.016136099 -0.043815048 0.053412428 -19.710631 0 2032500 -19.710631 -19.710631 0.0015577642 -0.013702016 0.018878475 -0.00050316618 -19.710631 0 2032600 -19.710631 -19.710631 -0.0050593639 -0.013779105 0.0052096586 -0.0066086448 -19.710631 0 2032700 -19.710631 -19.710631 -0.0044502377 -0.0046815317 -0.0025246954 -0.0061444858 -19.710631 0 2032800 -19.710631 -19.710631 -0.0019922351 -0.00019679194 -0.0026530053 -0.003126908 -19.710631 0 2032900 -19.710631 -19.710631 0.00075014006 0.0006572088 0.00069327634 0.00089993503 -19.710631 0 2033000 -19.710631 -19.710631 0.0010246041 0.0016463456 -5.459077e-05 0.0014820574 -19.710631 0 2033100 -19.710631 -19.710631 2.4509708e-05 -0.00014592023 0.00016671682 5.2732535e-05 -19.710631 0 2033194 -19.710631 -19.710631 4.2769083e-06 4.1430646e-06 4.839955e-06 3.8477053e-06 -19.710631 0 Loop time of 16.2032 on 1 procs for 1063 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 = -19.7105262976 -19.7106312854 -19.7106312854 Force two-norm initial, final = 0.0576252 1.34359e-07 Force max component initial, final = 0.0509419 2.957e-08 Final line search alpha, max atom move = 0.5 1.4785e-08 Iterations, force evaluations = 1063 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.865 | 15.865 | 15.865 | 0.0 | 97.91 Neigh | 0.01979 | 0.01979 | 0.01979 | 0.0 | 0.12 Comm | 0.087498 | 0.087498 | 0.087498 | 0.0 | 0.54 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.0011423 | 0.0011423 | 0.0011423 | 0.0 | 0.01 Other | | 0.2299 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134910 ave 134910 max 134910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134910 Ave neighs/atom = 1163.02 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 : 2033194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2033194 -19.708581 -19.708581 2.5473803 -1.7205867 2.620761 6.7419666 -19.708581 0 2033200 -19.708606 -19.708606 -0.75444453 -2.0820757 1.662778 -1.8440359 -19.708606 0 2033300 -19.708618 -19.708618 -0.031437808 -0.11060663 0.022263663 -0.0059704615 -19.708618 0 2033400 -19.708618 -19.708618 0.0018989441 0.00035884882 -0.0009394871 0.0062774705 -19.708618 0 2033500 -19.708618 -19.708618 0.00014776814 0.00021911132 -3.6767942e-06 0.00022786991 -19.708618 0 2033556 -19.708618 -19.708618 -7.2469976e-05 -0.00015556823 6.4786058e-05 -0.00012662776 -19.708618 0 Loop time of 5.50864 on 1 procs for 362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7085808739 -19.7086179464 -19.7086179464 Force two-norm initial, final = 0.0317575 9.57993e-07 Force max component initial, final = 0.0282796 6.52604e-07 Final line search alpha, max atom move = 1 6.52604e-07 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3847 | 5.3847 | 5.3847 | 0.0 | 97.75 Neigh | 0.015445 | 0.015445 | 0.015445 | 0.0 | 0.28 Comm | 0.030163 | 0.030163 | 0.030163 | 0.0 | 0.55 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.01 Other | | 0.07781 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134770 ave 134770 max 134770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134770 Ave neighs/atom = 1161.81 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 : 2033556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2033556 -19.708326 -19.708326 0.3867535 -0.21198911 0.40717345 0.96507616 -19.708326 0 2033600 -19.708334 -19.708334 0.0015318504 0.00086560556 -0.00086040061 0.0045903461 -19.708334 0 2033700 -19.708334 -19.708334 0.015146121 0.030374507 -0.053020237 0.068084093 -19.708334 0 2033800 -19.708334 -19.708334 -0.023811495 -0.015133628 -0.031488915 -0.024811942 -19.708334 0 2033900 -19.708334 -19.708334 0.003219568 0.014238203 -0.0052528375 0.00067333898 -19.708334 0 2034000 -19.708334 -19.708334 -0.0010916369 0.0022999406 -0.0059341809 0.00035932974 -19.708334 0 2034100 -19.708334 -19.708334 0.00069010643 0.0021128995 0.00021583383 -0.00025841407 -19.708334 0 2034200 -19.708334 -19.708334 -0.0037650554 -0.0044375825 -0.0035651638 -0.0032924197 -19.708334 0 2034268 -19.708334 -19.708334 3.0511672e-05 3.5800509e-05 2.2043689e-05 3.3690817e-05 -19.708334 0 Loop time of 10.8145 on 1 procs for 712 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 = -19.7083261819 -19.7083339725 -19.7083339725 Force two-norm initial, final = 0.00524542 1.54632e-06 Force max component initial, final = 0.00404837 3.55708e-07 Final line search alpha, max atom move = 0.5 1.77854e-07 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.598 | 10.598 | 10.598 | 0.0 | 98.00 Neigh | 0.0038929 | 0.0038929 | 0.0038929 | 0.0 | 0.04 Comm | 0.057964 | 0.057964 | 0.057964 | 0.0 | 0.54 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.00 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.01 Other | | 0.1535 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134749 ave 134749 max 134749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134749 Ave neighs/atom = 1161.63 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 : 2034268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2034268 -19.709768 -19.709768 -1.7238628 1.2509476 -1.7763883 -4.6461477 -19.709768 0 2034300 -19.709789 -19.709789 -0.027749243 -0.042480631 -0.031126192 -0.0096409057 -19.709789 0 2034400 -19.70979 -19.70979 -0.056102636 0.08259763 -0.12897413 -0.1219314 -19.70979 0 2034500 -19.70979 -19.70979 -0.0085011104 -0.075386166 -0.016000809 0.065883644 -19.70979 0 2034600 -19.70979 -19.70979 0.00033269373 -0.0063327156 -0.011247306 0.018578103 -19.70979 0 2034700 -19.70979 -19.70979 -0.00025992017 0.0037598544 -0.0042103951 -0.00032921983 -19.70979 0 2034800 -19.70979 -19.70979 4.524338e-05 0.00063978617 -5.013466e-06 -0.00049904256 -19.70979 0 2034900 -19.70979 -19.70979 2.6081962e-06 -1.2385125e-05 1.8805388e-05 1.4043256e-06 -19.70979 0 2035000 -19.70979 -19.70979 -1.9836286e-06 -6.8798203e-06 8.8264938e-06 -7.8975594e-06 -19.70979 0 2035024 -19.70979 -19.70979 1.7052698e-07 3.5740315e-07 7.7498376e-10 1.5340282e-07 -19.70979 0 Loop time of 11.4746 on 1 procs for 756 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 = -19.7097681236 -19.7097902053 -19.7097902053 Force two-norm initial, final = 0.0219845 7.67939e-09 Force max component initial, final = 0.0194902 1.67544e-09 Final line search alpha, max atom move = 0.5 8.37721e-10 Iterations, force evaluations = 756 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.237 | 11.237 | 11.237 | 0.0 | 97.93 Neigh | 0.011626 | 0.011626 | 0.011626 | 0.0 | 0.10 Comm | 0.062043 | 0.062043 | 0.062043 | 0.0 | 0.54 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.01 Other | | 0.1629 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134848 ave 134848 max 134848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134848 Ave neighs/atom = 1162.48 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 : 2035024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2035024 -19.712852 -19.712852 -3.7198959 2.7070063 -3.9125449 -9.954149 -19.712852 0 2035100 -19.712927 -19.712927 -0.0073724351 0.48404129 -0.20591711 -0.30024148 -19.712927 0 2035200 -19.712928 -19.712928 0.015068457 0.0068044036 0.057876396 -0.019475427 -19.712928 0 2035300 -19.712928 -19.712928 -0.0020644192 0.0085137846 -0.0014700265 -0.013237016 -19.712928 0 2035400 -19.712928 -19.712928 -0.00017055577 -0.0002123569 -0.0023858905 0.0020865801 -19.712928 0 2035500 -19.712928 -19.712928 0.0010739151 0.001210624 0.0035104422 -0.0014993207 -19.712928 0 2035600 -19.712928 -19.712928 -8.0689343e-05 -0.00016294978 -0.00010629877 2.7180516e-05 -19.712928 0 2035700 -19.712928 -19.712928 9.1448776e-06 7.102366e-06 8.4808988e-06 1.1851368e-05 -19.712928 0 2035730 -19.712928 -19.712928 3.0361594e-09 1.1966182e-07 -8.6781479e-08 -2.377186e-08 -19.712928 0 Loop time of 10.7415 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7128515353 -19.7129278888 -19.7129278888 Force two-norm initial, final = 0.0470254 2.00352e-08 Force max component initial, final = 0.0417547 4.81364e-09 Final line search alpha, max atom move = 0.5 2.40682e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.498 | 10.498 | 10.498 | 0.0 | 97.74 Neigh | 0.03106 | 0.03106 | 0.03106 | 0.0 | 0.29 Comm | 0.058878 | 0.058878 | 0.058878 | 0.0 | 0.55 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.01 Other | | 0.1522 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134914 ave 134914 max 134914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134914 Ave neighs/atom = 1163.05 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 : 2035730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2035730 -19.717434 -19.717434 -5.4969549 4.1196976 -5.9893597 -14.621203 -19.717434 0 2035800 -19.717592 -19.717592 0.72499006 -0.051717952 0.98022481 1.2464633 -19.717592 0 2035900 -19.717593 -19.717593 0.019237838 0.16893178 0.0087188249 -0.11993709 -19.717593 0 2036000 -19.717593 -19.717593 -0.025179953 -0.06875955 0.0093330357 -0.016113343 -19.717593 0 2036100 -19.717593 -19.717593 0.033292696 0.12043195 0.015637451 -0.036191318 -19.717593 0 2036200 -19.717593 -19.717593 0.00017354359 -0.0018784546 5.1473701e-05 0.0023476117 -19.717593 0 2036283 -19.717593 -19.717593 0.00099200973 0.00098149992 0.00035381069 0.0016407186 -19.717593 0 Loop time of 8.42445 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7174343927 -19.7175930993 -19.7175930993 Force two-norm initial, final = 0.0695222 8.34261e-06 Force max component initial, final = 0.0613249 6.88178e-06 Final line search alpha, max atom move = 1 6.88178e-06 Iterations, force evaluations = 553 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2022 | 8.2022 | 8.2022 | 0.0 | 97.36 Neigh | 0.053867 | 0.053867 | 0.053867 | 0.0 | 0.64 Comm | 0.04764 | 0.04764 | 0.04764 | 0.0 | 0.57 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.00 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.01 Other | | 0.12 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134945 ave 134945 max 134945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134945 Ave neighs/atom = 1163.32 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 : 2036283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2036283 -19.723232 -19.723232 -6.8144259 5.6814136 -8.0245902 -18.100101 -19.723232 0 2036300 -19.72344 -19.72344 -2.6670323 -5.0607608 -5.9348564 2.9945203 -19.72344 0 2036400 -19.72347 -19.72347 -0.016392534 -0.31463998 0.22217547 0.043286906 -19.72347 0 2036500 -19.723474 -19.723474 -0.14902694 0.053474702 -0.2893863 -0.21116922 -19.723474 0 2036600 -19.723476 -19.723476 -0.3038614 -0.59820734 -0.37036127 0.056984418 -19.723476 0 2036700 -19.723477 -19.723477 0.0015693408 0.0016953707 0.0029563342 5.6317516e-05 -19.723477 0 2036800 -19.723477 -19.723477 0.0022964955 0.001102223 0.001121163 0.0046661005 -19.723477 0 2036900 -19.723477 -19.723477 0.00056425649 0.0015698389 0.00062043667 -0.00049750608 -19.723477 0 2037000 -19.723477 -19.723477 -0.00036575314 -0.0003130383 -0.00088011006 9.5888926e-05 -19.723477 0 2037100 -19.723477 -19.723477 -0.00045653975 -0.00054124181 -0.00025600959 -0.00057236784 -19.723477 0 2037200 -19.723477 -19.723477 2.0410648e-05 5.4282189e-05 0.00010173005 -9.4780297e-05 -19.723477 0 2037300 -19.723477 -19.723477 -4.764072e-06 -3.999126e-05 -5.543356e-05 8.1132605e-05 -19.723477 0 2037400 -19.723477 -19.723477 1.1402238e-05 -0.00011411022 8.7246694e-05 6.1070236e-05 -19.723477 0 2037500 -19.723477 -19.723477 -1.8716908e-06 -8.9918851e-07 2.6703206e-06 -7.3862045e-06 -19.723477 0 2037600 -19.723477 -19.723477 1.2025248e-08 1.5381879e-08 8.5085711e-09 1.2185294e-08 -19.723477 0 2037658 -19.723477 -19.723477 6.0106057e-11 5.102161e-11 -2.9276287e-10 4.2205943e-10 -19.723477 0 Loop time of 20.9079 on 1 procs for 1375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7232324551 -19.7234771395 -19.7234771395 Force two-norm initial, final = 0.087637 3.32813e-12 Force max component initial, final = 0.0759039 1.77e-12 Final line search alpha, max atom move = 1 1.77e-12 Iterations, force evaluations = 1375 2748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.437 | 20.437 | 20.437 | 0.0 | 97.75 Neigh | 0.056141 | 0.056141 | 0.056141 | 0.0 | 0.27 Comm | 0.11413 | 0.11413 | 0.11413 | 0.0 | 0.55 Output | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.00 Modify | 0.0014737 | 0.0014737 | 0.0014737 | 0.0 | 0.01 Other | | 0.2984 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134945 ave 134945 max 134945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134945 Ave neighs/atom = 1163.32 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 : 2037658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2037658 -19.729718 -19.729718 -7.4901649 7.3462812 -9.9244351 -19.892341 -19.729718 0 2037700 -19.73 -19.73 -0.36144778 0.69102891 -0.10255884 -1.6728134 -19.73 0 2037800 -19.730015 -19.730015 -0.10246728 -0.127765 -0.083587831 -0.09604902 -19.730015 0 2037900 -19.730016 -19.730016 -0.0017280015 0.023586181 0.043303682 -0.072073867 -19.730016 0 2038000 -19.730016 -19.730016 0.056264228 0.050461021 0.050794163 0.0675375 -19.730016 0 2038100 -19.730016 -19.730016 0.01099086 0.015970771 -0.015553839 0.032555648 -19.730016 0 2038200 -19.730016 -19.730016 0.0027602638 -0.00039350978 0.009010203 -0.00033590179 -19.730016 0 2038300 -19.730016 -19.730016 0.0063412934 0.021059644 0.0011613006 -0.0031970647 -19.730016 0 2038400 -19.730016 -19.730016 -0.0046572508 -0.0062871316 -0.0062815054 -0.0014031153 -19.730016 0 2038500 -19.730016 -19.730016 0.0006069503 0.00051199885 0.00036219419 0.00094665786 -19.730016 0 2038600 -19.730016 -19.730016 -4.8484623e-07 2.6693958e-07 5.2857912e-06 -7.0072695e-06 -19.730016 0 2038683 -19.730016 -19.730016 -9.0890773e-07 -7.9890732e-07 1.6079359e-06 -3.5357518e-06 -19.730016 0 Loop time of 15.6099 on 1 procs for 1025 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7297177788 -19.7300162983 -19.7300162983 Force two-norm initial, final = 0.0995029 1.71757e-08 Force max component initial, final = 0.083403 1.48252e-08 Final line search alpha, max atom move = 1 1.48252e-08 Iterations, force evaluations = 1025 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.235 | 15.235 | 15.235 | 0.0 | 97.60 Neigh | 0.06583 | 0.06583 | 0.06583 | 0.0 | 0.42 Comm | 0.086095 | 0.086095 | 0.086095 | 0.0 | 0.55 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.0011368 | 0.0011368 | 0.0011368 | 0.0 | 0.01 Other | | 0.2211 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134951 ave 134951 max 134951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134951 Ave neighs/atom = 1163.37 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 : 2038683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2038683 -19.735999 -19.735999 -7.1204783 9.1046517 -11.569712 -18.896375 -19.735999 0 2038700 -19.736224 -19.736224 1.0059075 1.8866442 -0.59389727 1.7249756 -19.736224 0 2038800 -19.736274 -19.736274 -0.086606966 -0.069738031 -0.44328971 0.25320684 -19.736274 0 2038900 -19.736275 -19.736275 -0.021109792 -0.17202399 0.17153189 -0.062837277 -19.736275 0 2039000 -19.736276 -19.736276 0.021155104 -0.22834686 0.1537638 0.13804838 -19.736276 0 2039100 -19.736276 -19.736276 -0.0013133683 0.0023774061 0.027880552 -0.034198063 -19.736276 0 2039200 -19.736277 -19.736277 -0.0065227083 -0.0063291229 -0.012479636 -0.00075936544 -19.736277 0 2039300 -19.736277 -19.736277 0.0039454128 0.031807681 -0.0039329486 -0.016038494 -19.736277 0 2039400 -19.736277 -19.736277 -0.0074662462 -0.013536083 -0.00087803488 -0.0079846203 -19.736277 0 2039500 -19.736277 -19.736277 -0.0028735246 -0.0005148357 -0.0036371653 -0.0044685727 -19.736277 0 2039600 -19.736277 -19.736277 -0.00040481738 -0.00051120901 -0.00056996651 -0.00013327663 -19.736277 0 2039700 -19.736277 -19.736277 -5.5476751e-05 -0.00013834285 -2.1780755e-06 -2.5909328e-05 -19.736277 0 2039740 -19.736277 -19.736277 3.7259106e-09 1.1692246e-07 -2.2250762e-08 -8.3493964e-08 -19.736277 0 Loop time of 16.0884 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7359992519 -19.7362765641 -19.7362765641 Force two-norm initial, final = 0.101619 3.27912e-08 Force max component initial, final = 0.07921 7.22826e-09 Final line search alpha, max atom move = 0.5 3.61413e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.707 | 15.707 | 15.707 | 0.0 | 97.63 Neigh | 0.061991 | 0.061991 | 0.061991 | 0.0 | 0.39 Comm | 0.089066 | 0.089066 | 0.089066 | 0.0 | 0.55 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.01 Other | | 0.2288 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135027 ave 135027 max 135027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135027 Ave neighs/atom = 1164.03 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 : 2039740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2039740 -19.740717 -19.740717 -5.198567 10.952657 -12.676433 -13.871925 -19.740717 0 2039800 -19.740882 -19.740882 -0.76341175 -0.46696767 -0.77070696 -1.0525606 -19.740882 0 2039900 -19.740886 -19.740886 0.082470756 0.13241009 0.079960134 0.035042041 -19.740886 0 2040000 -19.740887 -19.740887 -0.19189718 0.0074496605 -0.25047868 -0.33266252 -19.740887 0 2040100 -19.740887 -19.740887 -0.0071826494 0.095674122 0.14875879 -0.26598086 -19.740887 0 2040200 -19.740888 -19.740888 0.00070291451 -0.0012213857 0.0006546795 0.0026754497 -19.740888 0 2040300 -19.740888 -19.740888 -0.0027699751 -0.0037859548 -0.0010073694 -0.0035166012 -19.740888 0 2040398 -19.740888 -19.740888 -0.00016109999 -5.1632803e-05 -0.00022198361 -0.00020968356 -19.740888 0 Loop time of 10.0156 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.740717438 -19.7408876044 -19.7408876044 Force two-norm initial, final = 0.0919462 1.32086e-06 Force max component initial, final = 0.0581367 9.30384e-07 Final line search alpha, max atom move = 1 9.30384e-07 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7905 | 9.7905 | 9.7905 | 0.0 | 97.75 Neigh | 0.027089 | 0.027089 | 0.027089 | 0.0 | 0.27 Comm | 0.054488 | 0.054488 | 0.054488 | 0.0 | 0.54 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.01 Other | | 0.1426 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135112 ave 135112 max 135112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135112 Ave neighs/atom = 1164.76 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 : 2040398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2040398 -19.742143 -19.742143 -1.4656178 12.482011 -12.973865 -3.9049999 -19.742143 0 2040400 -19.742158 -19.742158 -0.90583371 -0.5784815 -1.3218706 -0.81714905 -19.742158 0 2040500 -19.742207 -19.742207 -0.24349956 -0.37334292 -0.40653619 0.049380447 -19.742207 0 2040600 -19.742208 -19.742208 -0.0069464862 -0.097663659 -0.076673412 0.15349761 -19.742208 0 2040700 -19.742208 -19.742208 0.019476538 0.049354678 0.046907729 -0.037832793 -19.742208 0 2040800 -19.742208 -19.742208 -0.010635042 -0.013520866 -0.018349031 -3.5227076e-05 -19.742208 0 2040900 -19.742208 -19.742208 -0.0038012436 -0.0099124227 -0.0067218706 0.0052305624 -19.742208 0 2041000 -19.742208 -19.742208 -0.00098486468 -0.0019084098 0.0029298927 -0.0039760769 -19.742208 0 2041100 -19.742208 -19.742208 -2.5058025e-05 -1.5615339e-05 -1.5568597e-05 -4.3990139e-05 -19.742208 0 2041119 -19.742208 -19.742208 -2.8823708e-07 2.9274386e-06 -8.8373779e-08 -3.7037761e-06 -19.742208 0 Loop time of 10.9488 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7421434928 -19.7422083808 -19.7422083808 Force two-norm initial, final = 0.0774994 7.31017e-08 Force max component initial, final = 0.0543651 1.55203e-08 Final line search alpha, max atom move = 0.5 7.76016e-09 Iterations, force evaluations = 721 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.706 | 10.706 | 10.706 | 0.0 | 97.78 Neigh | 0.027196 | 0.027196 | 0.027196 | 0.0 | 0.25 Comm | 0.059423 | 0.059423 | 0.059423 | 0.0 | 0.54 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.01 Other | | 0.1555 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135157 ave 135157 max 135157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135157 Ave neighs/atom = 1165.15 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 : 2041119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2041119 -19.738682 -19.738682 4.091869 13.410915 -12.174822 11.039514 -19.738682 0 2041200 -19.738842 -19.738842 0.009199516 0.45031257 -0.51286164 0.090147619 -19.738842 0 2041300 -19.738845 -19.738845 0.054905516 0.069771466 0.06041241 0.034532672 -19.738845 0 2041400 -19.738845 -19.738845 -0.0612688 -0.03402186 -0.11150793 -0.038276611 -19.738845 0 2041500 -19.738846 -19.738846 -0.016735701 -0.018117029 -0.010355813 -0.021734261 -19.738846 0 2041600 -19.738846 -19.738846 -0.0079352493 -0.0036259003 0.0030390398 -0.023218887 -19.738846 0 2041700 -19.738846 -19.738846 -0.010140768 -0.0081433344 -0.016245183 -0.0060337849 -19.738846 0 2041800 -19.738846 -19.738846 -0.056502824 -0.063126833 -0.075200908 -0.03118073 -19.738846 0 2041900 -19.738846 -19.738846 1.4312646e-06 0.0024748816 -0.0053211613 0.0028505735 -19.738846 0 2042000 -19.738846 -19.738846 -7.0973353e-07 7.8314699e-06 2.4121863e-06 -1.2372857e-05 -19.738846 0 2042100 -19.738846 -19.738846 4.8862907e-07 -4.7582657e-05 4.7967551e-06 4.4251789e-05 -19.738846 0 2042176 -19.738846 -19.738846 -4.2551028e-09 -3.4339429e-09 -9.2475505e-09 -8.3814895e-11 -19.738846 0 Loop time of 16.1122 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7386819076 -19.73884567 -19.73884567 Force two-norm initial, final = 0.0897401 1.31495e-09 Force max component initial, final = 0.0561942 2.95469e-10 Final line search alpha, max atom move = 0.5 1.47734e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.751 | 15.751 | 15.751 | 0.0 | 97.76 Neigh | 0.042825 | 0.042825 | 0.042825 | 0.0 | 0.27 Comm | 0.087616 | 0.087616 | 0.087616 | 0.0 | 0.54 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.01 Other | | 0.2292 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135098 ave 135098 max 135098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135098 Ave neighs/atom = 1164.64 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 : 2042176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2042176 -19.729721 -19.729721 10.617571 13.192134 -10.34885 29.009429 -19.729721 0 2042200 -19.730271 -19.730271 -2.2679245 -1.3841068 -3.2544036 -2.165263 -19.730271 0 2042300 -19.730341 -19.730341 -0.2842166 -0.012996052 -0.30300174 -0.53665202 -19.730341 0 2042400 -19.730349 -19.730349 -0.069979297 0.035247042 -0.29491647 0.049731541 -19.730349 0 2042500 -19.730349 -19.730349 -0.044418305 -0.27746972 0.075482217 0.068732583 -19.730349 0 2042600 -19.73035 -19.73035 0.0067751968 0.019471277 0.0095701045 -0.0087157907 -19.73035 0 2042700 -19.73035 -19.73035 0.012321819 0.047765124 -0.018593372 0.0077937038 -19.73035 0 2042800 -19.73035 -19.73035 0.0068654973 -0.0069269792 -0.0058133303 0.033336801 -19.73035 0 2042900 -19.73035 -19.73035 0.0047857559 0.00056407049 0.0033092152 0.010483982 -19.73035 0 2043000 -19.73035 -19.73035 -0.00022272634 -0.00015707489 0.00014975025 -0.00066085439 -19.73035 0 2043003 -19.73035 -19.73035 -8.5274903e-05 0.00056222099 -0.00034190832 -0.00047613738 -19.73035 0 Loop time of 12.6291 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7297214236 -19.7303501697 -19.7303501697 Force two-norm initial, final = 0.14273 3.56849e-06 Force max component initial, final = 0.121568 2.35638e-06 Final line search alpha, max atom move = 1 2.35638e-06 Iterations, force evaluations = 827 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.306 | 12.306 | 12.306 | 0.0 | 97.44 Neigh | 0.071779 | 0.071779 | 0.071779 | 0.0 | 0.57 Comm | 0.070683 | 0.070683 | 0.070683 | 0.0 | 0.56 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.01 Other | | 0.1792 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134938 ave 134938 max 134938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134938 Ave neighs/atom = 1163.26 Neighbor list builds = 37 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2043003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2043003 -19.716168 -19.716168 16.551062 11.559002 -7.9053009 45.999483 -19.716168 0 2043100 -19.717498 -19.717498 0.18937605 0.23956808 0.16111914 0.16744093 -19.717498 0 2043200 -19.717521 -19.717521 -0.024248086 0.025944366 -0.099253376 0.00056475225 -19.717521 0 2043300 -19.717522 -19.717522 -0.031929249 -0.10957923 0.060410236 -0.04661875 -19.717522 0 2043400 -19.717523 -19.717523 0.016047279 -0.075768363 0.019227639 0.10468256 -19.717523 0 2043500 -19.717523 -19.717523 -0.04291834 0.015628555 -0.018330382 -0.12605319 -19.717523 0 2043600 -19.717523 -19.717523 0.041362904 0.038866168 0.013192225 0.072030319 -19.717523 0 2043700 -19.717523 -19.717523 -0.0334853 -0.043399456 -0.036289791 -0.020766655 -19.717523 0 2043800 -19.717523 -19.717523 0.00021648177 -0.00015302213 0.00043776889 0.00036469856 -19.717523 0 2043900 -19.717523 -19.717523 0.0010845116 0.001860079 0.00041923853 0.00097421714 -19.717523 0 2043974 -19.717523 -19.717523 -1.2091705e-06 -2.9433245e-06 -1.1455247e-05 1.077106e-05 -19.717523 0 Loop time of 14.8816 on 1 procs for 971 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 = -19.7161675117 -19.7175231589 -19.7175231589 Force two-norm initial, final = 0.205196 1.08992e-07 Force max component initial, final = 0.192819 4.80449e-08 Final line search alpha, max atom move = 0.5 2.40225e-08 Iterations, force evaluations = 971 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.441 | 14.441 | 14.441 | 0.0 | 97.04 Neigh | 0.1438 | 0.1438 | 0.1438 | 0.0 | 0.97 Comm | 0.085934 | 0.085934 | 0.085934 | 0.0 | 0.58 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.01 Other | | 0.21 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134853 ave 134853 max 134853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134853 Ave neighs/atom = 1162.53 Neighbor list builds = 74 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2043974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2043974 -19.699985 -19.699985 20.587058 8.8192531 -5.4372826 58.379204 -19.699985 0 2044000 -19.701773 -19.701773 2.962721 -7.4383719 13.28655 3.0399849 -19.701773 0 2044100 -19.701986 -19.701986 -0.54476376 -1.0085982 -0.22103069 -0.40466245 -19.701986 0 2044200 -19.701998 -19.701998 0.38865208 0.45323306 -0.10150146 0.81422463 -19.701998 0 2044300 -19.702002 -19.702002 -0.13591535 -0.035317666 -0.3562454 -0.016182976 -19.702002 0 2044400 -19.702003 -19.702003 0.028256086 0.064658198 0.064142941 -0.044032881 -19.702003 0 2044500 -19.702003 -19.702003 -0.036715553 -0.034498263 -0.048180404 -0.027467993 -19.702003 0 2044600 -19.702003 -19.702003 0.016647076 0.011083948 -0.012100441 0.05095772 -19.702003 0 2044700 -19.702003 -19.702003 -0.0036693146 0.01945628 0.010041602 -0.040505826 -19.702003 0 2044800 -19.702003 -19.702003 -0.011374103 -0.013685985 -0.016066871 -0.0043694529 -19.702003 0 2044900 -19.702003 -19.702003 -0.0049037127 -0.012224465 -0.010127574 0.0076409002 -19.702003 0 2045000 -19.702003 -19.702003 -0.00036391812 -0.00024226957 -0.00091493173 6.5446951e-05 -19.702003 0 2045100 -19.702003 -19.702003 0.00096482279 1.011293e-05 -0.00021876234 0.0031031178 -19.702003 0 2045200 -19.702003 -19.702003 -0.00032153124 0.0005174981 0.00042536488 -0.0019074567 -19.702003 0 2045300 -19.702003 -19.702003 -4.1179529e-08 -1.7307678e-05 -1.94542e-05 3.663834e-05 -19.702003 0 2045400 -19.702003 -19.702003 1.3113498e-06 2.2214159e-06 -5.1689145e-06 6.8815481e-06 -19.702003 0 2045500 -19.702003 -19.702003 1.4639811e-06 3.9275564e-06 5.3902712e-07 -7.4640121e-08 -19.702003 0 2045600 -19.702003 -19.702003 -3.5860064e-06 -5.0838759e-06 -2.6944884e-06 -2.979655e-06 -19.702003 0 2045628 -19.702003 -19.702003 6.840997e-07 -1.3359229e-07 9.1267356e-07 1.2732178e-06 -19.702003 0 Loop time of 25.2647 on 1 procs for 1654 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6999850388 -19.7020032272 -19.7020032272 Force two-norm initial, final = 0.253152 6.67934e-09 Force max component initial, final = 0.244816 5.33867e-09 Final line search alpha, max atom move = 1 5.33867e-09 Iterations, force evaluations = 1654 3305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.592 | 24.592 | 24.592 | 0.0 | 97.34 Neigh | 0.16943 | 0.16943 | 0.16943 | 0.0 | 0.67 Comm | 0.14314 | 0.14314 | 0.14314 | 0.0 | 0.57 Output | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.00 Modify | 0.001822 | 0.001822 | 0.001822 | 0.0 | 0.01 Other | | 0.3574 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134873 ave 134873 max 134873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134873 Ave neighs/atom = 1162.7 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 : 2045628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2045628 -19.683161 -19.683161 22.3389 5.7269158 -3.4170057 64.706789 -19.683161 0 2045700 -19.68546 -19.68546 0.14687286 0.2165744 0.03331099 0.19073318 -19.68546 0 2045800 -19.685522 -19.685522 -0.050106036 -0.046039931 0.051961022 -0.1562392 -19.685522 0 2045900 -19.685522 -19.685522 -0.0087224277 -0.020912496 -0.0021484312 -0.0031063555 -19.685522 0 2046000 -19.685522 -19.685522 -0.0023571195 -0.0021947454 -0.0023515338 -0.0025250792 -19.685522 0 2046100 -19.685523 -19.685523 -0.00029519678 -0.00048230088 -0.00015252532 -0.00025076414 -19.685523 0 2046200 -19.685523 -19.685523 -4.10707e-06 -3.2670771e-05 1.169521e-05 8.6543518e-06 -19.685523 0 2046271 -19.685523 -19.685523 -5.3672792e-08 9.3727328e-08 -1.113964e-07 -1.433493e-07 -19.685523 0 Loop time of 9.95152 on 1 procs for 643 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 = -19.6831612796 -19.6855225025 -19.6855225025 Force two-norm initial, final = 0.27779 1.01744e-09 Force max component initial, final = 0.271499 6.0141e-10 Final line search alpha, max atom move = 0.5 3.00705e-10 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6205 | 9.6205 | 9.6205 | 0.0 | 96.67 Neigh | 0.13119 | 0.13119 | 0.13119 | 0.0 | 1.32 Comm | 0.059318 | 0.059318 | 0.059318 | 0.0 | 0.60 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.00 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.01 Other | | 0.1397 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134691 ave 134691 max 134691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134691 Ave neighs/atom = 1161.13 Neighbor list builds = 67 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 : 2046271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2046271 -19.667055 -19.667055 22.137666 2.9357547 -1.9857759 65.463018 -19.667055 0 2046300 -19.669168 -19.669168 1.3676352 0.14210416 2.8892251 1.0715762 -19.669168 0 2046400 -19.669405 -19.669405 -0.023503693 -0.039075441 -0.047304632 0.015868993 -19.669405 0 2046500 -19.669408 -19.669408 0.06015855 0.12025666 0.10088975 -0.040670757 -19.669408 0 2046600 -19.669408 -19.669408 -0.00081711087 -0.0075047407 0.01378617 -0.0087327623 -19.669408 0 2046700 -19.669408 -19.669408 -0.006997612 -0.019594665 0.0044204376 -0.0058186089 -19.669408 0 2046794 -19.669408 -19.669408 -1.3446338e-05 -0.00010223795 8.6311307e-05 -2.4412376e-05 -19.669408 0 Loop time of 8.08395 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.66705465 -19.6694079059 -19.6694079059 Force two-norm initial, final = 0.280012 8.69063e-07 Force max component initial, final = 0.27484 4.29557e-07 Final line search alpha, max atom move = 1 4.29557e-07 Iterations, force evaluations = 523 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.808 | 7.808 | 7.808 | 0.0 | 96.59 Neigh | 0.11346 | 0.11346 | 0.11346 | 0.0 | 1.40 Comm | 0.048495 | 0.048495 | 0.048495 | 0.0 | 0.60 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.00 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.01 Other | | 0.1132 | | | 1.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134551 ave 134551 max 134551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134551 Ave neighs/atom = 1159.92 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2046794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2046794 -19.652366 -19.652366 20.664555 0.69665029 -1.0820378 62.379054 -19.652366 0 2046800 -19.653811 -19.653811 -7.581444 -16.952132 -17.919447 12.127247 -19.653811 0 2046900 -19.654444 -19.654444 -0.065201277 -0.47501014 0.41010323 -0.13069693 -19.654444 0 2047000 -19.654473 -19.654473 -0.39357171 -0.22353444 -0.99222958 0.035048906 -19.654473 0 2047100 -19.654474 -19.654474 -0.04442559 -0.013268966 -0.12394332 0.0039355186 -19.654474 0 2047200 -19.654474 -19.654474 0.0029742037 -0.00028763693 -0.0013592423 0.01056949 -19.654474 0 2047300 -19.654474 -19.654474 0.0090966851 0.01017813 0.0071906019 0.0099213228 -19.654474 0 2047400 -19.654474 -19.654474 0.00090946618 9.7163989e-05 -0.0013192163 0.0039504508 -19.654474 0 2047500 -19.654474 -19.654474 -0.0070683712 -0.0060884438 -0.00659037 -0.0085262997 -19.654474 0 2047600 -19.654474 -19.654474 -0.00024452046 -8.3270378e-05 -0.0001503995 -0.00049989151 -19.654474 0 2047700 -19.654474 -19.654474 2.5426766e-07 9.3704937e-07 1.3580569e-06 -1.5323033e-06 -19.654474 0 2047800 -19.654474 -19.654474 8.0374556e-07 1.0467572e-06 5.9385009e-07 7.7062942e-07 -19.654474 0 2047817 -19.654474 -19.654474 9.9398419e-07 5.7774362e-07 1.2316335e-06 1.1725754e-06 -19.654474 0 Loop time of 15.7231 on 1 procs for 1023 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6523658998 -19.6544737477 -19.6544737477 Force two-norm initial, final = 0.266522 7.6962e-09 Force max component initial, final = 0.262058 5.17703e-09 Final line search alpha, max atom move = 1 5.17703e-09 Iterations, force evaluations = 1023 2045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.233 | 15.233 | 15.233 | 0.0 | 96.89 Neigh | 0.17484 | 0.17484 | 0.17484 | 0.0 | 1.11 Comm | 0.092319 | 0.092319 | 0.092319 | 0.0 | 0.59 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.00 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.01 Other | | 0.2211 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134466 ave 134466 max 134466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134466 Ave neighs/atom = 1159.19 Neighbor list builds = 90 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2047817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2047817 -19.639379 -19.639379 18.535363 -0.84562716 -0.52283967 56.974555 -19.639379 0 2047900 -19.641105 -19.641105 3.1928047 2.6231469 2.5037035 4.4515636 -19.641105 0 2048000 -19.641132 -19.641132 -0.31959593 -0.24610943 -0.38796165 -0.3247167 -19.641132 0 2048100 -19.641132 -19.641132 -0.0096406813 -0.023815091 -0.0010951767 -0.0040117758 -19.641132 0 2048200 -19.641132 -19.641132 -0.0050224872 -0.0055597156 -0.0045038252 -0.005003921 -19.641132 0 2048300 -19.641132 -19.641132 0.00077340217 0.0011143921 0.00083143777 0.00037437667 -19.641132 0 2048400 -19.641132 -19.641132 0.00077496144 -0.00023438103 0.00048466601 0.0020745994 -19.641132 0 2048500 -19.641132 -19.641132 -2.3747374e-05 -0.00029762236 -0.00021768326 0.0004440635 -19.641132 0 2048600 -19.641132 -19.641132 -0.00024330847 -0.00027171753 -0.00022166993 -0.00023653797 -19.641132 0 2048700 -19.641132 -19.641132 -5.3183129e-06 1.9918692e-05 -1.6196403e-05 -1.9677227e-05 -19.641132 0 2048800 -19.641132 -19.641132 -1.0507701e-06 -2.3597656e-06 -1.901282e-06 1.1087374e-06 -19.641132 0 2048900 -19.641132 -19.641132 -5.4020384e-07 -1.1133086e-06 -1.9329659e-07 -3.1400629e-07 -19.641132 0 2048963 -19.641132 -19.641132 2.1050221e-08 2.4002817e-08 2.8609104e-08 1.0538742e-08 -19.641132 0 Loop time of 17.4494 on 1 procs for 1146 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6393794999 -19.6411318054 -19.6411318054 Force two-norm initial, final = 0.243449 3.69806e-10 Force max component initial, final = 0.239501 1.20325e-10 Final line search alpha, max atom move = 1 1.20325e-10 Iterations, force evaluations = 1146 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.964 | 16.964 | 16.964 | 0.0 | 97.22 Neigh | 0.136 | 0.136 | 0.136 | 0.0 | 0.78 Comm | 0.10027 | 0.10027 | 0.10027 | 0.0 | 0.57 Output | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.00 Modify | 0.001215 | 0.001215 | 0.001215 | 0.0 | 0.01 Other | | 0.2472 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134447 ave 134447 max 134447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134447 Ave neighs/atom = 1159.03 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 : 2048963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2048963 -19.628159 -19.628159 16.216808 -1.6705809 -0.16859539 50.489599 -19.628159 0 2049000 -19.629454 -19.629454 -0.38349721 -0.26987776 -0.301833 -0.57878087 -19.629454 0 2049100 -19.629534 -19.629534 0.41688074 0.38965265 0.39671964 0.46426992 -19.629534 0 2049200 -19.629535 -19.629535 0.0080374229 0.0091603179 0.01261303 0.0023389209 -19.629535 0 2049300 -19.629535 -19.629535 -0.010154405 -0.0084986685 -0.0051374568 -0.01682709 -19.629535 0 2049400 -19.629536 -19.629536 -0.027463457 -0.017284792 -0.053638949 -0.011466628 -19.629536 0 2049500 -19.629536 -19.629536 0.0013533751 0.0012323029 0.0029547956 -0.00012697308 -19.629536 0 2049600 -19.629536 -19.629536 0.00035386956 0.00030780007 0.00010803789 0.00064577073 -19.629536 0 2049700 -19.629536 -19.629536 -0.00012300458 -7.3384501e-05 -0.00010044588 -0.00019518335 -19.629536 0 2049743 -19.629536 -19.629536 1.316466e-05 0.00073086841 -4.0408457e-05 -0.00065096597 -19.629536 0 Loop time of 11.8945 on 1 procs for 780 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6281587857 -19.629535525 -19.629535525 Force two-norm initial, final = 0.215843 4.16446e-06 Force max component initial, final = 0.212363 3.07593e-06 Final line search alpha, max atom move = 1 3.07593e-06 Iterations, force evaluations = 780 1553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.533 | 11.533 | 11.533 | 0.0 | 96.96 Neigh | 0.12247 | 0.12247 | 0.12247 | 0.0 | 1.03 Comm | 0.069668 | 0.069668 | 0.069668 | 0.0 | 0.59 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0008018 | 0.0008018 | 0.0008018 | 0.0 | 0.01 Other | | 0.1681 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134362 ave 134362 max 134362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134362 Ave neighs/atom = 1158.29 Neighbor list builds = 63 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2049743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2049743 -19.618662 -19.618662 13.725877 -2.1871485 -0.0099099567 43.374688 -19.618662 0 2049800 -19.619659 -19.619659 5.4904651 4.2103937 5.2804067 6.9805949 -19.619659 0 2049900 -19.619688 -19.619688 -0.013875724 0.089466137 -0.17360683 0.04251352 -19.619688 0 2050000 -19.619688 -19.619688 -0.020947134 -0.077935762 -0.10628078 0.12137514 -19.619688 0 2050100 -19.619689 -19.619689 0.0050454303 0.014456979 0.0080344332 -0.0073551209 -19.619689 0 2050200 -19.619689 -19.619689 0.00080362953 0.0012524564 -0.00048064671 0.0016390789 -19.619689 0 2050300 -19.619689 -19.619689 0.00082198034 0.0032439802 -0.0012348104 0.00045677126 -19.619689 0 2050400 -19.619689 -19.619689 -4.9117856e-06 -2.3782612e-05 0.00013904944 -0.00013000219 -19.619689 0 2050500 -19.619689 -19.619689 -2.1232046e-06 1.2583408e-06 -4.3493034e-06 -3.278651e-06 -19.619689 0 2050600 -19.619689 -19.619689 4.4612376e-07 4.0110476e-07 -1.6962717e-07 1.1068937e-06 -19.619689 0 2050700 -19.619689 -19.619689 -1.1406188e-08 -4.3396422e-09 2.2160649e-08 -5.2039571e-08 -19.619689 0 2050729 -19.619689 -19.619689 -4.9232719e-09 -3.4910755e-09 -2.2598487e-09 -9.0188915e-09 -19.619689 0 Loop time of 14.9793 on 1 procs for 986 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6186622608 -19.619689227 -19.619689227 Force two-norm initial, final = 0.185593 4.35436e-11 Force max component initial, final = 0.182534 3.79541e-11 Final line search alpha, max atom move = 1 3.79541e-11 Iterations, force evaluations = 986 1969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.604 | 14.604 | 14.604 | 0.0 | 97.50 Neigh | 0.077406 | 0.077406 | 0.077406 | 0.0 | 0.52 Comm | 0.083868 | 0.083868 | 0.083868 | 0.0 | 0.56 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.01 Other | | 0.2126 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134266 ave 134266 max 134266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134266 Ave neighs/atom = 1157.47 Neighbor list builds = 40 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2050729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2050729 -19.610804 -19.610804 11.332121 -2.3022853 0.062575536 36.236074 -19.610804 0 2050800 -19.611507 -19.611507 0.81799129 0.88520413 0.649139 0.91963073 -19.611507 0 2050900 -19.611531 -19.611531 0.1397451 0.029826425 0.38625851 0.0031503512 -19.611531 0 2051000 -19.611531 -19.611531 0.0049860581 -0.0018750644 0.010427984 0.0064052548 -19.611531 0 2051100 -19.611531 -19.611531 0.006333919 -0.0023030887 0.004606942 0.016697904 -19.611531 0 2051200 -19.611531 -19.611531 0.00012118173 0.00012562192 0.00017173009 6.6193181e-05 -19.611531 0 2051300 -19.611531 -19.611531 3.0859907e-05 5.1042721e-05 6.577386e-05 -2.4236861e-05 -19.611531 0 2051400 -19.611531 -19.611531 -6.7584782e-07 6.1037788e-08 -3.0396753e-07 -1.7846137e-06 -19.611531 0 2051498 -19.611531 -19.611531 6.0889278e-08 9.8868629e-08 1.3204248e-07 -4.8243279e-08 -19.611531 0 Loop time of 11.7252 on 1 procs for 769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6108044092 -19.6115310792 -19.6115310792 Force two-norm initial, final = 0.155191 7.25929e-10 Force max component initial, final = 0.152563 5.56129e-10 Final line search alpha, max atom move = 1 5.56129e-10 Iterations, force evaluations = 769 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.41 | 11.41 | 11.41 | 0.0 | 97.32 Neigh | 0.081711 | 0.081711 | 0.081711 | 0.0 | 0.70 Comm | 0.066578 | 0.066578 | 0.066578 | 0.0 | 0.57 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.00 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.01 Other | | 0.1655 | | | 1.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134234 ave 134234 max 134234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134234 Ave neighs/atom = 1157.19 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 : 2051498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2051498 -19.604493 -19.604493 9.0773 -2.1470141 0.083940448 29.294974 -19.604493 0 2051500 -19.604521 -19.604521 -0.40723708 0.92265739 0.89963214 -3.0440008 -19.604521 0 2051600 -19.604971 -19.604971 -0.16732801 -0.11465311 -0.47861855 0.091287628 -19.604971 0 2051700 -19.604974 -19.604974 0.039874785 -0.049853475 0.0046636891 0.16481414 -19.604974 0 2051800 -19.604975 -19.604975 0.065196348 0.052566027 0.057703137 0.085319881 -19.604975 0 2051900 -19.604975 -19.604975 -0.055582861 -0.065758751 -0.06456531 -0.036424522 -19.604975 0 2052000 -19.604975 -19.604975 0.0031986814 -0.024686546 -0.022850208 0.057132798 -19.604975 0 2052100 -19.604975 -19.604975 0.035328539 0.041222776 0.041253381 0.02350946 -19.604975 0 2052200 -19.604975 -19.604975 -0.0032323149 -0.00055793107 -0.00084192592 -0.0082970878 -19.604975 0 2052300 -19.604975 -19.604975 0.00019610567 -0.0025062973 -0.0032711199 0.0063657342 -19.604975 0 2052400 -19.604975 -19.604975 -0.00040273562 -0.00052005449 -0.00030461895 -0.00038353342 -19.604975 0 2052500 -19.604975 -19.604975 -1.9942063e-07 1.4556323e-07 6.9669131e-07 -1.4405164e-06 -19.604975 0 2052600 -19.604975 -19.604975 1.6419127e-07 6.2636629e-07 -1.4403553e-07 1.0243055e-08 -19.604975 0 2052700 -19.604975 -19.604975 2.6932566e-08 -4.1916739e-08 7.9989045e-08 4.2725391e-08 -19.604975 0 2052704 -19.604975 -19.604975 1.4450095e-08 -3.9451151e-09 3.0377397e-08 1.6918003e-08 -19.604975 0 Loop time of 18.2972 on 1 procs for 1206 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6044927991 -19.6049752458 -19.6049752458 Force two-norm initial, final = 0.125566 1.57461e-10 Force max component initial, final = 0.123388 1.27985e-10 Final line search alpha, max atom move = 1 1.27985e-10 Iterations, force evaluations = 1206 2407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.866 | 17.866 | 17.866 | 0.0 | 97.65 Neigh | 0.069382 | 0.069382 | 0.069382 | 0.0 | 0.38 Comm | 0.10078 | 0.10078 | 0.10078 | 0.0 | 0.55 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.0013354 | 0.0013354 | 0.0013354 | 0.0 | 0.01 Other | | 0.2589 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134234 ave 134234 max 134234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134234 Ave neighs/atom = 1157.19 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2052704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2052704 -19.599643 -19.599643 7.0056119 -1.7394793 0.091402172 22.664913 -19.599643 0 2052800 -19.599927 -19.599927 -0.0083108385 0.279172 0.097020648 -0.40112516 -19.599927 0 2052900 -19.599932 -19.599932 -0.085961819 0.10965821 -0.32193851 -0.045605158 -19.599932 0 2053000 -19.599933 -19.599933 -0.15878614 -0.18028407 -0.038175642 -0.25789869 -19.599933 0 2053100 -19.599937 -19.599937 0.048957771 0.13993901 -0.028073204 0.035007504 -19.599937 0 2053200 -19.599937 -19.599937 0.037887032 0.089730059 0.0034526258 0.020478411 -19.599937 0 2053300 -19.599937 -19.599937 0.016151315 0.033666418 -0.0081420942 0.022929623 -19.599937 0 2053400 -19.599937 -19.599937 0.012484826 0.0074882687 0.025988641 0.0039775666 -19.599937 0 2053479 -19.599937 -19.599937 -0.00039936669 0.00072877701 -0.0006894705 -0.0012374066 -19.599937 0 Loop time of 11.8258 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5996432122 -19.5999366867 -19.5999366867 Force two-norm initial, final = 0.0971834 7.6627e-06 Force max component initial, final = 0.0954943 5.2136e-06 Final line search alpha, max atom move = 1 5.2136e-06 Iterations, force evaluations = 775 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.529 | 11.529 | 11.529 | 0.0 | 97.49 Neigh | 0.061896 | 0.061896 | 0.061896 | 0.0 | 0.52 Comm | 0.066193 | 0.066193 | 0.066193 | 0.0 | 0.56 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.00 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.01 Other | | 0.1678 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134233 ave 134233 max 134233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134233 Ave neighs/atom = 1157.18 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 : 2053479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2053479 -19.596185 -19.596185 4.922817 -1.3617833 0.074640198 16.055594 -19.596185 0 2053500 -19.596315 -19.596315 -0.66887749 -0.34800954 -0.28180731 -1.3768156 -19.596315 0 2053600 -19.596335 -19.596335 0.01235847 0.27513457 0.028494307 -0.26655347 -19.596335 0 2053700 -19.596337 -19.596337 -0.1977894 -0.17509734 -0.33736732 -0.08090353 -19.596337 0 2053800 -19.596338 -19.596338 -0.016394174 0.098938819 -0.19900623 0.050884892 -19.596338 0 2053900 -19.596339 -19.596339 -0.0046946154 0.013800636 -0.1083416 0.080457119 -19.596339 0 2054000 -19.596339 -19.596339 -0.013934521 -0.0032012815 -0.024698031 -0.01390425 -19.596339 0 2054100 -19.596339 -19.596339 -0.00053591086 0.0040874153 -0.00029450986 -0.005400638 -19.596339 0 2054160 -19.596339 -19.596339 -0.0014898366 -0.00096722846 -0.0033542468 -0.00014803445 -19.596339 0 Loop time of 10.3415 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5961852769 -19.5963392646 -19.5963392646 Force two-norm initial, final = 0.0689261 1.47867e-05 Force max component initial, final = 0.0676647 1.41385e-05 Final line search alpha, max atom move = 1 1.41385e-05 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.094 | 10.094 | 10.094 | 0.0 | 97.61 Neigh | 0.042428 | 0.042428 | 0.042428 | 0.0 | 0.41 Comm | 0.057533 | 0.057533 | 0.057533 | 0.0 | 0.56 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.01 Other | | 0.1466 | | | 1.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134289 ave 134289 max 134289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134289 Ave neighs/atom = 1157.66 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 : 2054160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2054160 -19.594062 -19.594062 2.9809147 -0.89524009 0.025957836 9.8120265 -19.594062 0 2054200 -19.59412 -19.59412 -0.20233213 -0.31449626 -0.27964486 -0.012855277 -19.59412 0 2054300 -19.594124 -19.594124 -0.048650055 -0.030200604 -0.034426506 -0.081323057 -19.594124 0 2054400 -19.594124 -19.594124 -0.012816741 0.014148555 -0.0090244918 -0.043574286 -19.594124 0 2054500 -19.594124 -19.594124 -0.044015462 0.015697144 -0.035705382 -0.11203815 -19.594124 0 2054600 -19.594125 -19.594125 0.0018765762 0.0016206167 0.005633777 -0.0016246651 -19.594125 0 2054700 -19.594125 -19.594125 -0.00021622502 0.0018162333 -0.00053149383 -0.0019334146 -19.594125 0 2054800 -19.594125 -19.594125 -0.00033283846 -0.00041284385 -1.3211042e-05 -0.00057246049 -19.594125 0 2054900 -19.594125 -19.594125 -6.1223701e-05 -0.00017569359 -0.0001230005 0.00011502299 -19.594125 0 2055000 -19.594125 -19.594125 3.9653482e-06 3.4485705e-06 8.4809346e-06 -3.3460653e-08 -19.594125 0 2055100 -19.594125 -19.594125 -4.1640037e-08 -1.71691e-08 -3.2052547e-08 -7.5698462e-08 -19.594125 0 2055126 -19.594125 -19.594125 2.3549866e-08 3.5163267e-08 3.5617036e-08 -1.307055e-10 -19.594125 0 Loop time of 14.8259 on 1 procs for 966 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5940621547 -19.5941247489 -19.5941247489 Force two-norm initial, final = 0.0421933 2.12804e-10 Force max component initial, final = 0.0413596 1.50148e-10 Final line search alpha, max atom move = 1 1.50148e-10 Iterations, force evaluations = 966 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.514 | 14.514 | 14.514 | 0.0 | 97.89 Neigh | 0.019334 | 0.019334 | 0.019334 | 0.0 | 0.13 Comm | 0.080144 | 0.080144 | 0.080144 | 0.0 | 0.54 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.01 Other | | 0.2115 | | | 1.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134273 ave 134273 max 134273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134273 Ave neighs/atom = 1157.53 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 : 2055126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2055126 -19.593242 -19.593242 1.1883499 -0.30204398 0.0026603635 3.8644334 -19.593242 0 2055200 -19.593256 -19.593256 -0.12666525 -0.22273162 -0.030676669 -0.12658746 -19.593256 0 2055300 -19.593256 -19.593256 0.10505414 0.097889476 -0.012936396 0.23020935 -19.593256 0 2055400 -19.593257 -19.593257 -0.0045374545 -0.0060637853 -0.0016186001 -0.0059299782 -19.593257 0 2055500 -19.593257 -19.593257 -0.00044306268 -0.0013406436 -0.00051234079 0.00052379635 -19.593257 0 2055600 -19.593257 -19.593257 -1.8534342e-05 0.0006691829 -4.7540519e-05 -0.00067724541 -19.593257 0 2055700 -19.593257 -19.593257 0.00026945441 -0.00050254496 0.00032338529 0.0009875229 -19.593257 0 2055800 -19.593257 -19.593257 -0.00061092422 0.00014267954 -0.00047221067 -0.0015032415 -19.593257 0 2055835 -19.593257 -19.593257 -1.1709195e-05 0.00018111363 -6.1785552e-05 -0.00015445567 -19.593257 0 Loop time of 10.5916 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5932417042 -19.5932568059 -19.5932568059 Force two-norm initial, final = 0.0167368 1.15809e-06 Force max component initial, final = 0.0162912 7.63554e-07 Final line search alpha, max atom move = 1 7.63554e-07 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.364 | 10.364 | 10.364 | 0.0 | 97.85 Neigh | 0.011624 | 0.011624 | 0.011624 | 0.0 | 0.11 Comm | 0.057395 | 0.057395 | 0.057395 | 0.0 | 0.54 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.01 Other | | 0.1576 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134297 ave 134297 max 134297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134297 Ave neighs/atom = 1157.73 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 : 2055835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2055835 -19.593712 -19.593712 -0.60438054 0.1957216 -0.01493878 -1.9939244 -19.593712 0 2055900 -19.593721 -19.593721 0.28532689 0.53499746 0.11008393 0.21089929 -19.593721 0 2056000 -19.593721 -19.593721 0.015142905 4.6725746e-05 0.032949827 0.012432164 -19.593721 0 2056100 -19.593721 -19.593721 0.0013272545 0.0035867721 -0.00074532032 0.0011403116 -19.593721 0 2056200 -19.593721 -19.593721 1.0259753e-05 -4.8593886e-05 7.2010131e-05 7.3630144e-06 -19.593721 0 2056300 -19.593721 -19.593721 -0.00019991853 -0.00028681201 -0.00025283946 -6.0104105e-05 -19.593721 0 2056400 -19.593721 -19.593721 2.269621e-05 2.8400887e-05 3.3754113e-05 5.933629e-06 -19.593721 0 2056500 -19.593721 -19.593721 -7.8316437e-06 -6.7630995e-06 -1.2897696e-05 -3.8341354e-06 -19.593721 0 2056600 -19.593721 -19.593721 -1.4867137e-06 -1.5640877e-06 -1.5765996e-06 -1.3194538e-06 -19.593721 0 2056664 -19.593721 -19.593721 -2.2435164e-08 -5.2979797e-08 -5.6298827e-08 4.1973132e-08 -19.593721 0 Loop time of 11.9726 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5937123805 -19.5937211382 -19.5937211382 Force two-norm initial, final = 0.00886776 4.95405e-10 Force max component initial, final = 0.00840614 2.37344e-10 Final line search alpha, max atom move = 0.5 1.18672e-10 Iterations, force evaluations = 829 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.711 | 11.711 | 11.711 | 0.0 | 97.81 Neigh | 0.011055 | 0.011055 | 0.011055 | 0.0 | 0.09 Comm | 0.064395 | 0.064395 | 0.064395 | 0.0 | 0.54 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.01 Other | | 0.1849 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134281 ave 134281 max 134281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134281 Ave neighs/atom = 1157.59 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 : 2056664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2056664 -19.595483 -19.595483 -2.3400583 0.67991309 -0.038885365 -7.6612026 -19.595483 0 2056700 -19.595522 -19.595522 0.024656508 1.0467123 -0.92242881 -0.050313931 -19.595522 0 2056800 -19.595525 -19.595525 0.0085284307 0.055109132 -0.01394587 -0.015577971 -19.595525 0 2056900 -19.595525 -19.595525 -0.0019310799 -0.027430746 -0.028750323 0.050387829 -19.595525 0 2057000 -19.595525 -19.595525 -0.063800349 -0.054222626 -0.081655378 -0.055523042 -19.595525 0 2057100 -19.595525 -19.595525 -0.0052226881 -0.0034419905 -0.015264235 0.0030381614 -19.595525 0 2057200 -19.595525 -19.595525 0.00064679253 0.00071832164 0.00043758022 0.00078447573 -19.595525 0 2057300 -19.595525 -19.595525 -9.4905313e-05 -8.5400276e-05 -9.6593803e-06 -0.00018965628 -19.595525 0 2057370 -19.595525 -19.595525 -9.8828957e-08 -1.7384796e-07 3.8008145e-08 -1.6064706e-07 -19.595525 0 Loop time of 10.1925 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5954825399 -19.5955249346 -19.5955249346 Force two-norm initial, final = 0.0329572 3.77465e-08 Force max component initial, final = 0.0322979 8.91329e-09 Final line search alpha, max atom move = 0.5 4.45664e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9637 | 9.9637 | 9.9637 | 0.0 | 97.75 Neigh | 0.014673 | 0.014673 | 0.014673 | 0.0 | 0.14 Comm | 0.055263 | 0.055263 | 0.055263 | 0.0 | 0.54 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.01 Other | | 0.1579 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134236 ave 134236 max 134236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134236 Ave neighs/atom = 1157.21 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 : 2057370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2057370 -19.598582 -19.598582 -4.0658543 1.1482489 -0.10635159 -13.23946 -19.598582 0 2057400 -19.598687 -19.598687 -0.376948 -0.46524533 -0.96038167 0.294783 -19.598687 0 2057500 -19.598697 -19.598697 0.0030802819 0.050184609 0.047275297 -0.08821906 -19.598697 0 2057600 -19.598697 -19.598697 -0.011766255 -0.019049496 -0.09454997 0.0783007 -19.598697 0 2057700 -19.598698 -19.598698 0.0012694597 0.0017305677 0.0012823526 0.00079545895 -19.598698 0 2057800 -19.598698 -19.598698 3.4754353e-05 1.2654499e-05 -8.5692931e-05 0.00017730149 -19.598698 0 2057900 -19.598698 -19.598698 -0.00031131734 -0.00018912312 -0.00042057676 -0.00032425213 -19.598698 0 2058000 -19.598698 -19.598698 3.2147583e-05 3.2042956e-06 0.00015899578 -6.5757323e-05 -19.598698 0 2058090 -19.598698 -19.598698 -5.2821989e-09 5.4984761e-09 -1.4641047e-08 -6.7040256e-09 -19.598698 0 Loop time of 10.4039 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5985816419 -19.5986975398 -19.5986975398 Force two-norm initial, final = 0.0568522 7.35564e-10 Force max component initial, final = 0.0558092 1.56825e-10 Final line search alpha, max atom move = 0.5 7.84123e-11 Iterations, force evaluations = 720 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.142 | 10.142 | 10.142 | 0.0 | 97.48 Neigh | 0.044005 | 0.044005 | 0.044005 | 0.0 | 0.42 Comm | 0.05739 | 0.05739 | 0.05739 | 0.0 | 0.55 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.00 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.01 Other | | 0.1597 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134215 ave 134215 max 134215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134215 Ave neighs/atom = 1157.03 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 : 2058090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2058090 -19.603061 -19.603061 -5.8046045 1.4632904 -0.11859853 -18.758505 -19.603061 0 2058100 -19.603223 -19.603223 -2.0705126 -0.73602231 -0.10066196 -5.3748534 -19.603223 0 2058200 -19.603288 -19.603288 0.12101546 0.18387645 0.068653609 0.11051632 -19.603288 0 2058300 -19.603291 -19.603291 0.0094316826 -0.045527507 0.16626072 -0.092438169 -19.603291 0 2058400 -19.603291 -19.603291 0.057109854 -0.0091105322 0.14577959 0.034660506 -19.603291 0 2058500 -19.603291 -19.603291 0.024723037 0.01345736 -0.010730255 0.071442007 -19.603291 0 2058600 -19.603291 -19.603291 0.0016176036 0.0057706225 -0.0032783326 0.0023605209 -19.603291 0 2058700 -19.603291 -19.603291 0.004629636 0.010093224 0.0072528627 -0.0034571787 -19.603291 0 2058800 -19.603291 -19.603291 -0.0081150805 -0.0079744016 -0.0071098172 -0.0092610229 -19.603291 0 2058900 -19.603291 -19.603291 -0.00014768912 -0.00037614198 -0.00024029427 0.00017336889 -19.603291 0 2059000 -19.603291 -19.603291 -1.2572686e-05 -3.313306e-05 -3.2620116e-05 2.8035117e-05 -19.603291 0 2059100 -19.603291 -19.603291 -2.2807082e-06 -6.4068214e-06 -1.0450905e-05 1.0015602e-05 -19.603291 0 2059147 -19.603291 -19.603291 -2.5444926e-09 1.5682666e-07 -1.1060682e-07 -5.3853319e-08 -19.603291 0 Loop time of 15.2873 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6030605468 -19.6032908179 -19.6032908179 Force two-norm initial, final = 0.0804558 1.24815e-08 Force max component initial, final = 0.0790609 2.4385e-09 Final line search alpha, max atom move = 0.5 1.21925e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.919 | 14.919 | 14.919 | 0.0 | 97.59 Neigh | 0.04698 | 0.04698 | 0.04698 | 0.0 | 0.31 Comm | 0.083498 | 0.083498 | 0.083498 | 0.0 | 0.55 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.00 Modify | 0.0010486 | 0.0010486 | 0.0010486 | 0.0 | 0.01 Other | | 0.2366 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134269 ave 134269 max 134269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134269 Ave neighs/atom = 1157.49 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 : 2059147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2059147 -19.60899 -19.60899 -7.5189904 1.7393247 -0.12330654 -24.172989 -19.60899 0 2059200 -19.609358 -19.609358 -0.2676411 -0.98957982 -0.36630202 0.55295854 -19.609358 0 2059300 -19.609375 -19.609375 0.014962519 0.046777115 -0.008976398 0.0070868402 -19.609375 0 2059400 -19.609376 -19.609376 0.034084464 -0.0012426446 0.017748253 0.085747782 -19.609376 0 2059500 -19.609376 -19.609376 0.006687821 -0.14519028 0.056144759 0.10910898 -19.609376 0 2059600 -19.609376 -19.609376 -0.0027471991 0.023123391 0.028613864 -0.059978853 -19.609376 0 2059700 -19.609376 -19.609376 -0.0030915061 -0.024039387 -3.5891152e-05 0.014800759 -19.609376 0 2059800 -19.609376 -19.609376 0.0026730073 0.0068085005 0.00012148279 0.0010890387 -19.609376 0 2059900 -19.609376 -19.609376 -4.0752779e-05 5.2304862e-05 0.00033492805 -0.00050949125 -19.609376 0 2060000 -19.609376 -19.609376 6.4860096e-07 3.6856426e-06 6.7364045e-07 -2.4134801e-06 -19.609376 0 2060090 -19.609376 -19.609376 3.0421242e-08 9.7826773e-08 9.4173708e-08 -1.0073675e-07 -19.609376 0 Loop time of 13.6649 on 1 procs for 943 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6089896184 -19.6093758644 -19.6093758644 Force two-norm initial, final = 0.10361 1.13965e-09 Force max component initial, final = 0.101857 4.24469e-10 Final line search alpha, max atom move = 1 4.24469e-10 Iterations, force evaluations = 943 1883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.304 | 13.304 | 13.304 | 0.0 | 97.36 Neigh | 0.072723 | 0.072723 | 0.072723 | 0.0 | 0.53 Comm | 0.07604 | 0.07604 | 0.07604 | 0.0 | 0.56 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.01 Other | | 0.211 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134302 ave 134302 max 134302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134302 Ave neighs/atom = 1157.78 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 : 2060090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2060090 -19.616452 -19.616452 -9.2338481 1.909763 -0.11501724 -29.49629 -19.616452 0 2060100 -19.616863 -19.616863 -3.9896381 -2.0733148 -0.13814229 -9.7574573 -19.616863 0 2060200 -19.617033 -19.617033 -0.18573468 -0.48228414 -0.25584909 0.1809292 -19.617033 0 2060300 -19.617036 -19.617036 -0.053249624 -0.096195754 -0.035397336 -0.028155781 -19.617036 0 2060400 -19.617036 -19.617036 -0.11505659 -0.074948968 -0.24167721 -0.028543577 -19.617036 0 2060500 -19.617037 -19.617037 -0.0026363049 -3.8342677e-05 -0.0025535511 -0.005317021 -19.617037 0 2060600 -19.617037 -19.617037 6.7087778e-05 -6.1468054e-05 0.00050580078 -0.00024306939 -19.617037 0 2060700 -19.617037 -19.617037 6.262916e-05 1.3213636e-05 3.4137936e-05 0.00014053591 -19.617037 0 2060796 -19.617037 -19.617037 -1.0291658e-07 -1.6344756e-07 -1.4667763e-07 1.3754678e-09 -19.617037 0 Loop time of 10.298 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6164517316 -19.6170369095 -19.6170369095 Force two-norm initial, final = 0.126348 3.0173e-08 Force max component initial, final = 0.124249 7.33339e-09 Final line search alpha, max atom move = 0.5 3.66669e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9782 | 9.9782 | 9.9782 | 0.0 | 96.89 Neigh | 0.10114 | 0.10114 | 0.10114 | 0.0 | 0.98 Comm | 0.059825 | 0.059825 | 0.059825 | 0.0 | 0.58 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.01 Other | | 0.1579 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134323 ave 134323 max 134323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134323 Ave neighs/atom = 1157.96 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 : 2060796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2060796 -19.625534 -19.625534 -10.997467 1.806387 -0.074804976 -34.723982 -19.625534 0 2060800 -19.625787 -19.625787 6.3504654 23.202791 28.636493 -32.787888 -19.625787 0 2060900 -19.626353 -19.626353 0.12580001 0.19909905 -0.32427797 0.50257895 -19.626353 0 2061000 -19.62636 -19.62636 -0.15096382 0.11913058 -0.49272334 -0.079298684 -19.62636 0 2061100 -19.626361 -19.626361 -0.019646171 0.065807501 -0.084634035 -0.040111978 -19.626361 0 2061200 -19.626361 -19.626361 0.0024445406 0.017966553 -0.026687254 0.016054323 -19.626361 0 2061300 -19.626361 -19.626361 -0.0065915882 0.0030208084 0.00076334459 -0.023558918 -19.626361 0 2061400 -19.626361 -19.626361 0.00024670547 -0.00055443513 0.00023046334 0.0010640882 -19.626361 0 2061500 -19.626361 -19.626361 1.1430143e-06 -2.9997792e-05 3.4655871e-05 -1.2290361e-06 -19.626361 0 2061600 -19.626361 -19.626361 0.00028145277 0.00030457036 0.00039401959 0.00014576836 -19.626361 0 2061700 -19.626361 -19.626361 -2.7125456e-07 -1.1957921e-06 -2.3984052e-06 2.7804337e-06 -19.626361 0 2061800 -19.626361 -19.626361 -8.1515168e-08 -8.9222479e-08 -1.1709799e-07 -3.8225041e-08 -19.626361 0 2061866 -19.626361 -19.626361 1.1077697e-10 -2.6062342e-10 1.196073e-09 -6.0311865e-10 -19.626361 0 Loop time of 15.5445 on 1 procs for 1070 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 = -19.6255338074 -19.6263609474 -19.6263609474 Force two-norm initial, final = 0.14861 4.18815e-11 Force max component initial, final = 0.146215 1.0835e-11 Final line search alpha, max atom move = 0.5 5.41751e-12 Iterations, force evaluations = 1070 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.107 | 15.107 | 15.107 | 0.0 | 97.18 Neigh | 0.10862 | 0.10862 | 0.10862 | 0.0 | 0.70 Comm | 0.087934 | 0.087934 | 0.087934 | 0.0 | 0.57 Output | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.00 Modify | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.01 Other | | 0.2395 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134340 ave 134340 max 134340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134340 Ave neighs/atom = 1158.1 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2061866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2061866 -19.636312 -19.636312 -12.763537 1.4575335 0.039330388 -39.787476 -19.636312 0 2061900 -19.637314 -19.637314 -0.41967076 -0.24909059 -0.34151564 -0.66840604 -19.637314 0 2062000 -19.637415 -19.637415 0.04660231 -0.095809321 0.10598565 0.1296306 -19.637415 0 2062100 -19.637419 -19.637419 -0.13585514 -0.10658856 -0.21640538 -0.084571495 -19.637419 0 2062200 -19.63742 -19.63742 0.040940428 0.17477474 -0.026944153 -0.025009302 -19.63742 0 2062300 -19.63742 -19.63742 0.00020799632 0.00078038859 -0.00042562681 0.00026922718 -19.63742 0 2062400 -19.63742 -19.63742 0.00078441331 0.0013799456 0.00035782004 0.00061547433 -19.63742 0 2062500 -19.63742 -19.63742 0.00011716501 0.00047590471 9.8829149e-05 -0.00022323883 -19.63742 0 2062582 -19.63742 -19.63742 -1.2082491e-07 -2.1066614e-06 -3.8696022e-07 2.1311469e-06 -19.63742 0 Loop time of 10.4409 on 1 procs for 716 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 = -19.6363124915 -19.6374197384 -19.6374197384 Force two-norm initial, final = 0.170136 5.63233e-08 Force max component initial, final = 0.167462 1.25831e-08 Final line search alpha, max atom move = 0.5 6.29154e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.106 | 10.106 | 10.106 | 0.0 | 96.79 Neigh | 0.11301 | 0.11301 | 0.11301 | 0.0 | 1.08 Comm | 0.060813 | 0.060813 | 0.060813 | 0.0 | 0.58 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.01 Other | | 0.1598 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134420 ave 134420 max 134420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134420 Ave neighs/atom = 1158.79 Neighbor list builds = 62 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2062582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2062582 -19.648824 -19.648824 -14.423099 0.86492115 0.24594671 -44.380164 -19.648824 0 2062600 -19.650018 -19.650018 5.1150168 9.4043779 10.091378 -4.1507055 -19.650018 0 2062700 -19.65022 -19.65022 -0.18465185 0.20779056 -0.70729554 -0.054450584 -19.65022 0 2062800 -19.650228 -19.650228 -0.19061009 -0.47330819 0.062754364 -0.16127644 -19.650228 0 2062900 -19.65023 -19.65023 0.13774655 0.25660813 -0.03067975 0.18731127 -19.65023 0 2063000 -19.650235 -19.650235 -0.079422461 -0.081963767 -0.08974098 -0.066562637 -19.650235 0 2063100 -19.650235 -19.650235 -0.056073079 -0.053059455 -0.020909205 -0.094250578 -19.650235 0 2063200 -19.650235 -19.650235 -0.00014514811 0.00018315233 -0.0031633547 0.002544758 -19.650235 0 2063300 -19.650235 -19.650235 -0.00016972816 -0.00044178824 -3.8315902e-05 -2.9080345e-05 -19.650235 0 2063358 -19.650235 -19.650235 -0.00055510162 -0.0016961117 -0.00064573387 0.00067654075 -19.650235 0 Loop time of 11.3569 on 1 procs for 776 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.648823611 -19.6502347604 -19.6502347604 Force two-norm initial, final = 0.189665 8.16311e-06 Force max component initial, final = 0.186697 7.13053e-06 Final line search alpha, max atom move = 1 7.13053e-06 Iterations, force evaluations = 776 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.974 | 10.974 | 10.974 | 0.0 | 96.62 Neigh | 0.14196 | 0.14196 | 0.14196 | 0.0 | 1.25 Comm | 0.066955 | 0.066955 | 0.066955 | 0.0 | 0.59 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.00080228 | 0.00080228 | 0.00080228 | 0.0 | 0.01 Other | | 0.1733 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134456 ave 134456 max 134456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134456 Ave neighs/atom = 1159.1 Neighbor list builds = 78 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2063358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2063358 -19.663001 -19.663001 -15.971711 -0.18125454 0.58998115 -48.32386 -19.663001 0 2063400 -19.664624 -19.664624 -0.59619147 -0.40776354 -0.44322928 -0.9375816 -19.664624 0 2063500 -19.664707 -19.664707 -0.11063778 -0.17896033 -0.074885767 -0.078067234 -19.664707 0 2063600 -19.664708 -19.664708 -0.086241649 -0.0072304127 -0.13391034 -0.11758419 -19.664708 0 2063700 -19.664708 -19.664708 -0.052506078 -0.098721064 0.011870393 -0.070667562 -19.664708 0 2063800 -19.664709 -19.664709 0.038789278 0.094586574 -0.063333825 0.085115086 -19.664709 0 2063900 -19.664709 -19.664709 0.013937272 -0.0038241602 0.02434228 0.021293696 -19.664709 0 2064000 -19.664709 -19.664709 0.03118736 0.089626101 -0.0044687644 0.008404744 -19.664709 0 2064100 -19.664709 -19.664709 0.00053857701 -0.00091791807 0.0047200737 -0.0021864246 -19.664709 0 2064200 -19.664709 -19.664709 -0.00092414821 -0.0016742718 -0.00096297509 -0.00013519771 -19.664709 0 2064300 -19.664709 -19.664709 -0.00055616674 -0.00016272211 -0.0004524968 -0.0010532813 -19.664709 0 2064400 -19.664709 -19.664709 3.7551451e-07 2.4247471e-06 7.0716388e-06 -8.3698424e-06 -19.664709 0 2064415 -19.664709 -19.664709 -1.2489015e-08 -1.6377664e-08 -1.0949813e-08 -1.0139569e-08 -19.664709 0 Loop time of 15.3959 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6630011651 -19.6647091159 -19.6647091159 Force two-norm initial, final = 0.206457 6.07412e-09 Force max component initial, final = 0.203173 1.29274e-09 Final line search alpha, max atom move = 0.5 6.46368e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.971 | 14.971 | 14.971 | 0.0 | 97.24 Neigh | 0.1013 | 0.1013 | 0.1013 | 0.0 | 0.66 Comm | 0.086362 | 0.086362 | 0.086362 | 0.0 | 0.56 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.01 Other | | 0.2357 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134624 ave 134624 max 134624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134624 Ave neighs/atom = 1160.55 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2064415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2064415 -19.678584 -19.678584 -17.095983 -1.6599854 1.216061 -50.844024 -19.678584 0 2064500 -19.68046 -19.68046 -0.47364739 -0.23761629 -0.20777674 -0.97554914 -19.68046 0 2064600 -19.680522 -19.680522 0.034666704 0.03661434 0.0033618601 0.064023912 -19.680522 0 2064700 -19.680523 -19.680523 0.065764217 0.098823865 -0.021746733 0.12021552 -19.680523 0 2064800 -19.680523 -19.680523 0.0039641149 -0.017495849 0.004753277 0.024634917 -19.680523 0 2064900 -19.680523 -19.680523 0.015323944 -0.0042134448 0.057847449 -0.0076621725 -19.680523 0 2065000 -19.680523 -19.680523 0.0088892509 -0.0015396693 -0.0075189721 0.035726394 -19.680523 0 2065100 -19.680523 -19.680523 0.0010456224 0.0011297806 0.0018287162 0.00017837023 -19.680523 0 2065200 -19.680523 -19.680523 -0.0018537832 -0.0023914958 0.0010729083 -0.0042427622 -19.680523 0 2065300 -19.680523 -19.680523 0.00012902734 0.00042156521 8.0485268e-05 -0.00011496846 -19.680523 0 2065329 -19.680523 -19.680523 0.00089809339 0.0014707559 0.0007838318 0.00043969252 -19.680523 0 Loop time of 13.446 on 1 procs for 914 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6785844456 -19.6805232311 -19.6805232311 Force two-norm initial, final = 0.217361 7.25302e-06 Force max component initial, final = 0.213638 6.17527e-06 Final line search alpha, max atom move = 1 6.17527e-06 Iterations, force evaluations = 914 1827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.017 | 13.017 | 13.017 | 0.0 | 96.81 Neigh | 0.1447 | 0.1447 | 0.1447 | 0.0 | 1.08 Comm | 0.078112 | 0.078112 | 0.078112 | 0.0 | 0.58 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.01 Other | | 0.2044 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134784 ave 134784 max 134784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134784 Ave neighs/atom = 1161.93 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 : 2065329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2065329 -19.694984 -19.694984 -17.59874 -3.641378 2.206805 -51.361647 -19.694984 0 2065400 -19.696946 -19.696946 0.32406363 2.7012351 1.0441743 -2.7732186 -19.696946 0 2065500 -19.696999 -19.696999 -0.20026478 -0.26228412 -0.26991452 -0.068595705 -19.696999 0 2065600 -19.696999 -19.696999 -0.037397607 -0.016151887 -0.017377442 -0.078663491 -19.696999 0 2065700 -19.696999 -19.696999 0.0031313753 0.00091135367 0.0012821946 0.0072005775 -19.696999 0 2065800 -19.696999 -19.696999 -0.001600395 -0.004220976 -0.0036822236 0.0031020147 -19.696999 0 2065900 -19.696999 -19.696999 -0.0077618576 -0.0069574395 -0.0059715605 -0.010356573 -19.696999 0 2066000 -19.696999 -19.696999 5.5098547e-05 0.0017055656 0.0025651421 -0.0041054121 -19.696999 0 2066100 -19.696999 -19.696999 -0.00043375942 -0.0019057347 -0.00038711192 0.00099156836 -19.696999 0 2066200 -19.696999 -19.696999 0.00087398298 0.00058410672 0.00049216585 0.0015456764 -19.696999 0 2066216 -19.696999 -19.696999 -7.546668e-05 -0.00040995216 -9.815833e-05 0.00028171045 -19.696999 0 Loop time of 12.9413 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.694983527 -19.6969994228 -19.6969994228 Force two-norm initial, final = 0.220101 2.26718e-06 Force max component initial, final = 0.215677 1.7202e-06 Final line search alpha, max atom move = 1 1.7202e-06 Iterations, force evaluations = 887 1771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.567 | 12.567 | 12.567 | 0.0 | 97.11 Neigh | 0.10129 | 0.10129 | 0.10129 | 0.0 | 0.78 Comm | 0.073235 | 0.073235 | 0.073235 | 0.0 | 0.57 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.00 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.01 Other | | 0.198 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134950 ave 134950 max 134950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134950 Ave neighs/atom = 1163.36 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2066216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2066216 -19.711129 -19.711129 -16.969788 -6.1028524 3.7175044 -48.524016 -19.711129 0 2066300 -19.712928 -19.712928 -0.15124382 -0.069031641 -0.16461555 -0.22008426 -19.712928 0 2066400 -19.712966 -19.712966 0.23640558 -0.056932315 0.50411169 0.26203736 -19.712966 0 2066500 -19.712966 -19.712966 0.00052649747 0.0010309995 -0.00076078972 0.0013092827 -19.712966 0 2066600 -19.712966 -19.712966 0.0039543341 0.0085652648 0.011073038 -0.0077753002 -19.712966 0 2066700 -19.712966 -19.712966 -0.0036325222 2.6161991e-05 0.0016027252 -0.012526454 -19.712966 0 2066800 -19.712966 -19.712966 -0.0013846754 -0.0014937001 -0.0014223447 -0.0012379812 -19.712966 0 2066828 -19.712966 -19.712966 -0.0014232541 -0.0012800568 -0.0012952566 -0.0016944488 -19.712966 0 Loop time of 9.00819 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7111292038 -19.712965988 -19.712965988 Force two-norm initial, final = 0.209423 1.09161e-05 Force max component initial, final = 0.203634 7.11168e-06 Final line search alpha, max atom move = 1 7.11168e-06 Iterations, force evaluations = 612 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6788 | 8.6788 | 8.6788 | 0.0 | 96.34 Neigh | 0.13863 | 0.13863 | 0.13863 | 0.0 | 1.54 Comm | 0.054114 | 0.054114 | 0.054114 | 0.0 | 0.60 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.01 Other | | 0.1357 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134971 ave 134971 max 134971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134971 Ave neighs/atom = 1163.54 Neighbor list builds = 77 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2066828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2066828 -19.725415 -19.725415 -14.794347 -8.7282319 5.8125478 -41.467357 -19.725415 0 2066900 -19.726718 -19.726718 -0.37765546 2.0566319 -2.3237173 -0.865881 -19.726718 0 2067000 -19.726782 -19.726782 -0.053583973 0.009527869 0.061594372 -0.23187416 -19.726782 0 2067100 -19.726783 -19.726783 0.064519153 0.036764578 0.036644016 0.12014887 -19.726783 0 2067200 -19.726783 -19.726783 0.037308237 0.077275597 -0.016117572 0.050766685 -19.726783 0 2067300 -19.726784 -19.726784 0.0028698523 0.0012904509 0.0046598795 0.0026592265 -19.726784 0 2067319 -19.726784 -19.726784 3.1458421e-05 4.9883573e-05 -1.1472796e-05 5.5964486e-05 -19.726784 0 Loop time of 7.2549 on 1 procs for 491 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 = -19.7254149814 -19.7267835036 -19.7267835036 Force two-norm initial, final = 0.182542 6.57723e-07 Force max component initial, final = 0.173922 2.34753e-07 Final line search alpha, max atom move = 0.5 1.17377e-07 Iterations, force evaluations = 491 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9683 | 6.9683 | 6.9683 | 0.0 | 96.05 Neigh | 0.13148 | 0.13148 | 0.13148 | 0.0 | 1.81 Comm | 0.044906 | 0.044906 | 0.044906 | 0.0 | 0.62 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.00 Modify | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.01 Other | | 0.1095 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135015 ave 135015 max 135015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135015 Ave neighs/atom = 1163.92 Neighbor list builds = 72 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2067319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2067319 -19.735966 -19.735966 -10.844484 -11.091231 8.3866942 -29.828914 -19.735966 0 2067400 -19.736705 -19.736705 0.29170204 0.29782788 0.50254249 0.074735752 -19.736705 0 2067500 -19.73671 -19.73671 0.060829017 0.10369809 0.046330793 0.032458162 -19.73671 0 2067600 -19.73671 -19.73671 0.078221762 0.052938616 0.11639175 0.065334917 -19.73671 0 2067700 -19.736711 -19.736711 0.021442049 0.015326096 -0.026850489 0.075850541 -19.736711 0 2067800 -19.736711 -19.736711 0.0181149 0.022634385 0.020342507 0.011367807 -19.736711 0 2067900 -19.736711 -19.736711 -0.020791647 0.0008926719 -0.019158063 -0.04410955 -19.736711 0 2068000 -19.736711 -19.736711 0.022487122 0.006488692 0.049006734 0.011965941 -19.736711 0 2068100 -19.736711 -19.736711 0.0001393421 5.7287811e-05 -4.9488047e-06 0.0003656873 -19.736711 0 2068200 -19.736711 -19.736711 6.4282336e-07 2.3600179e-06 3.8813954e-06 -4.3129432e-06 -19.736711 0 2068300 -19.736711 -19.736711 -2.4343872e-07 1.4936338e-06 -3.1434491e-06 9.1949919e-07 -19.736711 0 2068314 -19.736711 -19.736711 7.2001989e-07 8.143407e-07 -3.0788842e-06 4.4246032e-06 -19.736711 0 Loop time of 14.4918 on 1 procs for 995 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7359658272 -19.7367110829 -19.7367110829 Force two-norm initial, final = 0.140252 2.29041e-08 Force max component initial, final = 0.12505 1.85508e-08 Final line search alpha, max atom move = 1 1.85508e-08 Iterations, force evaluations = 995 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.125 | 14.125 | 14.125 | 0.0 | 97.47 Neigh | 0.065238 | 0.065238 | 0.065238 | 0.0 | 0.45 Comm | 0.07953 | 0.07953 | 0.07953 | 0.0 | 0.55 Output | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.00 Modify | 0.00096178 | 0.00096178 | 0.00096178 | 0.0 | 0.01 Other | | 0.2209 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135187 ave 135187 max 135187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135187 Ave neighs/atom = 1165.41 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 : 2068314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2068314 -19.741385 -19.741385 -5.4886145 -12.586754 10.990549 -14.869639 -19.741385 0 2068400 -19.741625 -19.741625 0.38863704 0.025863204 1.5656542 -0.42560626 -19.741625 0 2068500 -19.741627 -19.741627 0.075414988 0.066303729 -0.12539193 0.28533316 -19.741627 0 2068600 -19.741629 -19.741629 -0.069670325 -0.27482363 0.0028868857 0.062925767 -19.741629 0 2068700 -19.741629 -19.741629 0.0057667132 0.032907605 -0.030353411 0.014745945 -19.741629 0 2068800 -19.741629 -19.741629 0.0017663422 0.0020313199 0.001291357 0.0019763497 -19.741629 0 2068900 -19.741629 -19.741629 -0.0014644977 -0.0021523732 -0.0012433879 -0.00099773214 -19.741629 0 2068960 -19.741629 -19.741629 0.00015083435 0.00016180407 0.00020646586 8.4233128e-05 -19.741629 0 Loop time of 9.4417 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7413846556 -19.7416289613 -19.7416289613 Force two-norm initial, final = 0.094841 1.37685e-06 Force max component initial, final = 0.0623168 8.64915e-07 Final line search alpha, max atom move = 1 8.64915e-07 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1863 | 9.1863 | 9.1863 | 0.0 | 97.30 Neigh | 0.058056 | 0.058056 | 0.058056 | 0.0 | 0.61 Comm | 0.052627 | 0.052627 | 0.052627 | 0.0 | 0.56 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.00 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.01 Other | | 0.1437 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135219 ave 135219 max 135219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135219 Ave neighs/atom = 1165.68 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 : 2068960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2068960 -19.741546 -19.741546 0.11281533 -12.829744 12.910159 0.25803062 -19.741546 0 2069000 -19.741605 -19.741605 -0.17615036 0.0097683925 -0.46278033 -0.075439151 -19.741605 0 2069100 -19.741608 -19.741608 -0.11754737 -0.18452663 0.0013314358 -0.16944692 -19.741608 0 2069200 -19.741608 -19.741608 0.036103193 0.022694172 0.15637967 -0.070764262 -19.741608 0 2069300 -19.741608 -19.741608 0.081033878 0.068189708 0.092317738 0.082594189 -19.741608 0 2069400 -19.741608 -19.741608 0.021085483 0.015688792 0.022525527 0.02504213 -19.741608 0 2069500 -19.741608 -19.741608 -0.0023002937 -0.0014453916 -0.0031897098 -0.0022657795 -19.741608 0 2069600 -19.741608 -19.741608 0.00034384753 0.00077782937 -3.1035285e-05 0.00028474851 -19.741608 0 2069676 -19.741608 -19.741608 1.1133601e-05 2.9092916e-05 -1.2575548e-05 1.6883435e-05 -19.741608 0 Loop time of 10.4044 on 1 procs for 716 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 = -19.741545883 -19.7416082639 -19.7416082639 Force two-norm initial, final = 0.0765766 3.44116e-07 Force max component initial, final = 0.0540965 1.21938e-07 Final line search alpha, max atom move = 0.5 6.0969e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.167 | 10.167 | 10.167 | 0.0 | 97.72 Neigh | 0.021676 | 0.021676 | 0.021676 | 0.0 | 0.21 Comm | 0.055701 | 0.055701 | 0.055701 | 0.0 | 0.54 Output | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.00 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.01 Other | | 0.1589 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135213 ave 135213 max 135213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135213 Ave neighs/atom = 1165.63 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 : 2069676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2069676 -19.737687 -19.737687 4.6214984 -12.016847 13.637095 12.244248 -19.737687 0 2069700 -19.737809 -19.737809 -0.25364915 -0.16537398 -0.072389 -0.52318448 -19.737809 0 2069800 -19.737824 -19.737824 0.37804869 0.52622529 0.33892268 0.26899809 -19.737824 0 2069900 -19.737824 -19.737824 0.015536416 0.01771398 0.0059837276 0.022911542 -19.737824 0 2070000 -19.737824 -19.737824 0.0099716489 0.0017643877 0.021473119 0.0066774404 -19.737824 0 2070100 -19.737824 -19.737824 -0.0019751152 -0.0032217354 -0.0032333129 0.00052970272 -19.737824 0 2070200 -19.737824 -19.737824 0.00059927507 0.00042678402 -0.00014837347 0.0015194147 -19.737824 0 2070300 -19.737824 -19.737824 0.00065478789 0.00087505134 0.0013170564 -0.00022774407 -19.737824 0 2070382 -19.737824 -19.737824 -2.1611332e-06 -8.473422e-07 -1.6724012e-06 -3.963656e-06 -19.737824 0 Loop time of 10.272 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7376870619 -19.7378243642 -19.7378243642 Force two-norm initial, final = 0.0925103 5.92624e-07 Force max component initial, final = 0.0571425 1.30376e-07 Final line search alpha, max atom move = 0.5 6.51879e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.029 | 10.029 | 10.029 | 0.0 | 97.63 Neigh | 0.028934 | 0.028934 | 0.028934 | 0.0 | 0.28 Comm | 0.05573 | 0.05573 | 0.05573 | 0.0 | 0.54 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.01 Other | | 0.1573 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135093 ave 135093 max 135093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135093 Ave neighs/atom = 1164.59 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 : 2070382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2070382 -19.73886 -19.73886 -1.1990333 -0.15510498 -0.13872752 -3.3032674 -19.73886 0 2070400 -19.738867 -19.738867 -0.2994448 -0.5086785 -0.26933359 -0.12032232 -19.738867 0 2070500 -19.738868 -19.738868 -0.0351486 -0.032547169 -0.09242435 0.019525718 -19.738868 0 2070600 -19.738868 -19.738868 -0.01430321 -0.0064284585 0.0023988699 -0.038880042 -19.738868 0 2070700 -19.738868 -19.738868 0.0029758571 0.0082277392 -0.0032611621 0.0039609944 -19.738868 0 2070800 -19.738868 -19.738868 -0.001223083 -0.0021627754 0.00039832091 -0.0019047944 -19.738868 0 2070900 -19.738868 -19.738868 -0.00030019902 -0.00072673903 -7.5955001e-05 -9.7903037e-05 -19.738868 0 2071000 -19.738868 -19.738868 -0.0002232671 9.0931071e-05 -0.00051283627 -0.00024789611 -19.738868 0 2071088 -19.738868 -19.738868 1.9982735e-08 -2.8220852e-08 2.5099338e-07 -1.6282432e-07 -19.738868 0 Loop time of 10.2443 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7388599398 -19.7388679575 -19.7388679575 Force two-norm initial, final = 0.0141391 1.73235e-07 Force max component initial, final = 0.0138431 3.27393e-08 Final line search alpha, max atom move = 0.5 1.63697e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.028 | 10.028 | 10.028 | 0.0 | 97.89 Neigh | 0.0037839 | 0.0037839 | 0.0037839 | 0.0 | 0.04 Comm | 0.054364 | 0.054364 | 0.054364 | 0.0 | 0.53 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.01 Other | | 0.1568 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135061 ave 135061 max 135061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135061 Ave neighs/atom = 1164.32 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2071088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2071088 -19.7328 -19.7328 7.2087564 -10.618195 13.25078 18.993684 -19.7328 0 2071100 -19.733009 -19.733009 -0.45667529 -0.08898985 -2.546705 1.265669 -19.733009 0 2071200 -19.733057 -19.733057 -0.035355631 -0.015548885 -0.22214896 0.13163095 -19.733057 0 2071300 -19.733058 -19.733058 0.027741873 0.16590296 -0.10121661 0.018539262 -19.733058 0 2071400 -19.733058 -19.733058 -0.017738281 0.11689053 -0.10943251 -0.060672856 -19.733058 0 2071500 -19.733058 -19.733058 -0.0027098555 -0.013550154 0.0097836236 -0.0043630365 -19.733058 0 2071600 -19.733058 -19.733058 0.0023638395 0.0028817218 -0.001694288 0.0059040847 -19.733058 0 2071700 -19.733058 -19.733058 0.00011155294 0.00012000819 0.00029447437 -7.9823726e-05 -19.733058 0 2071794 -19.733058 -19.733058 -9.7079676e-10 1.0566624e-07 -2.1153097e-07 1.0295234e-07 -19.733058 0 Loop time of 10.5402 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7328000173 -19.7330584228 -19.7330584228 Force two-norm initial, final = 0.107938 2.05271e-08 Force max component initial, final = 0.0795948 4.66072e-09 Final line search alpha, max atom move = 0.5 2.33036e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.278 | 10.278 | 10.278 | 0.0 | 97.51 Neigh | 0.04721 | 0.04721 | 0.04721 | 0.0 | 0.45 Comm | 0.056601 | 0.056601 | 0.056601 | 0.0 | 0.54 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.01 Other | | 0.1573 | | | 1.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134993 ave 134993 max 134993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134993 Ave neighs/atom = 1163.73 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 : 2071794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2071794 -19.72624 -19.72624 8.1202029 -8.7438611 11.7217 21.38277 -19.72624 0 2071800 -19.726449 -19.726449 -1.3327459 -14.515346 4.5880711 5.9290368 -19.726449 0 2071900 -19.72655 -19.72655 -0.020184512 0.18582937 -0.11954502 -0.12683789 -19.72655 0 2072000 -19.726553 -19.726553 -0.0097858489 0.044248463 0.050283175 -0.12388918 -19.726553 0 2072100 -19.726554 -19.726554 0.028371953 0.03325444 -0.00048186888 0.052343287 -19.726554 0 2072200 -19.726554 -19.726554 -0.025058565 -0.0874848 0.034166986 -0.021857882 -19.726554 0 2072300 -19.726554 -19.726554 -0.00168234 -0.0020491744 -0.001115367 -0.0018824785 -19.726554 0 2072400 -19.726554 -19.726554 -0.0022042386 -0.00099455208 -0.003633233 -0.0019849308 -19.726554 0 2072500 -19.726554 -19.726554 -2.1298143e-06 -2.4143388e-06 5.0397901e-07 -4.4790832e-06 -19.726554 0 Loop time of 10.2781 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7262403696 -19.7265537743 -19.7265537743 Force two-norm initial, final = 0.110009 7.05849e-07 Force max component initial, final = 0.0896232 1.43572e-07 Final line search alpha, max atom move = 0.5 7.1786e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.016 | 10.016 | 10.016 | 0.0 | 97.45 Neigh | 0.047489 | 0.047489 | 0.047489 | 0.0 | 0.46 Comm | 0.056561 | 0.056561 | 0.056561 | 0.0 | 0.55 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.01 Other | | 0.1573 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134985 ave 134985 max 134985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134985 Ave neighs/atom = 1163.66 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 : 2072500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2072500 -19.720159 -19.720159 7.6781424 -6.8099985 9.6374238 20.207002 -19.720159 0 2072600 -19.720434 -19.720434 -1.146499 -1.9886697 -0.37922192 -1.0716055 -19.720434 0 2072700 -19.720436 -19.720436 -0.046950759 -0.078514964 -0.025376017 -0.036961297 -19.720436 0 2072800 -19.720436 -19.720436 0.0073381872 0.013082987 0.0040717769 0.0048597975 -19.720436 0 2072900 -19.720436 -19.720436 -0.0015554229 -0.00012804083 -0.00076402451 -0.0037742033 -19.720436 0 2073000 -19.720436 -19.720436 -0.00017865689 -0.00040368136 0.00060531298 -0.00073760231 -19.720436 0 2073100 -19.720436 -19.720436 -1.6536717e-05 -5.0477575e-05 9.0899341e-05 -9.0031916e-05 -19.720436 0 2073200 -19.720436 -19.720436 1.1514358e-05 4.6629537e-05 5.2391875e-05 -6.4478339e-05 -19.720436 0 2073212 -19.720436 -19.720436 -7.0454643e-06 -6.7670404e-06 -7.2757047e-06 -7.0936479e-06 -19.720436 0 Loop time of 10.3747 on 1 procs for 712 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 = -19.7201585602 -19.7204363228 -19.7204363228 Force two-norm initial, final = 0.0995084 5.79909e-08 Force max component initial, final = 0.0847133 3.05058e-08 Final line search alpha, max atom move = 0.5 1.52529e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.102 | 10.102 | 10.102 | 0.0 | 97.37 Neigh | 0.055349 | 0.055349 | 0.055349 | 0.0 | 0.53 Comm | 0.057361 | 0.057361 | 0.057361 | 0.0 | 0.55 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.01 Other | | 0.1592 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134996 ave 134996 max 134996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134996 Ave neighs/atom = 1163.76 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 : 2073212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2073212 -19.715191 -19.715191 6.38884 -4.9495749 7.3334035 16.782691 -19.715191 0 2073300 -19.715381 -19.715381 -0.0544619 -0.10991424 -0.073606648 0.020135194 -19.715381 0 2073400 -19.715383 -19.715383 0.00027103658 -0.0039118963 0.0046816103 4.3395751e-05 -19.715383 0 2073500 -19.715383 -19.715383 -0.00024564505 -0.00094433309 -0.00055809231 0.00076549025 -19.715383 0 2073600 -19.715383 -19.715383 -0.00017683246 -0.00034333379 -2.9586137e-05 -0.00015757746 -19.715383 0 2073700 -19.715383 -19.715383 -1.9767783e-06 -2.1462451e-06 -1.7159631e-06 -2.0681268e-06 -19.715383 0 2073800 -19.715383 -19.715383 -3.1965375e-09 -1.0242663e-08 -8.3688736e-09 9.0219237e-09 -19.715383 0 2073887 -19.715383 -19.715383 -3.1786794e-11 -4.6916967e-11 1.7498452e-11 -6.5941866e-11 -19.715383 0 Loop time of 9.83162 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7151906769 -19.7153834877 -19.7153834877 Force two-norm initial, final = 0.0807466 5.58733e-13 Force max component initial, final = 0.0703721 2.76495e-13 Final line search alpha, max atom move = 1 2.76495e-13 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5736 | 9.5736 | 9.5736 | 0.0 | 97.38 Neigh | 0.05148 | 0.05148 | 0.05148 | 0.0 | 0.52 Comm | 0.054543 | 0.054543 | 0.054543 | 0.0 | 0.55 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.01 Other | | 0.151 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134998 ave 134998 max 134998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134998 Ave neighs/atom = 1163.78 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 : 2073887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2073887 -19.711675 -19.711675 4.5019607 -3.3343333 4.9250769 11.915139 -19.711675 0 2073900 -19.711756 -19.711756 -0.67767746 -0.74492928 -0.46970758 -0.81839551 -19.711756 0 2074000 -19.711775 -19.711775 -0.34685559 -1.1273241 0.24400387 -0.15724659 -19.711775 0 2074100 -19.711776 -19.711776 0.033738517 0.058345481 0.015061744 0.027808327 -19.711776 0 2074200 -19.711777 -19.711777 -0.01146118 -0.10464626 0.030066714 0.040196004 -19.711777 0 2074300 -19.711777 -19.711777 0.0029313611 -0.00036461452 0.011952354 -0.0027936567 -19.711777 0 2074400 -19.711777 -19.711777 0.0014284309 0.0033425905 0.0011394255 -0.00019672322 -19.711777 0 2074500 -19.711777 -19.711777 0.00044753097 0.00063816204 0.00062846004 7.5970817e-05 -19.711777 0 2074576 -19.711777 -19.711777 -2.9265761e-06 0.00022607688 -0.00010287732 -0.00013197929 -19.711777 0 Loop time of 10.0201 on 1 procs for 689 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7116748505 -19.7117766632 -19.7117766632 Force two-norm initial, final = 0.0567388 1.21762e-06 Force max component initial, final = 0.0499706 9.48302e-07 Final line search alpha, max atom move = 1 9.48302e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7833 | 9.7833 | 9.7833 | 0.0 | 97.64 Neigh | 0.025472 | 0.025472 | 0.025472 | 0.0 | 0.25 Comm | 0.054431 | 0.054431 | 0.054431 | 0.0 | 0.54 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.01 Other | | 0.1559 | | | 1.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134923 ave 134923 max 134923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134923 Ave neighs/atom = 1163.13 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 : 2074576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2074576 -19.70978 -19.70978 2.4990308 -1.6795016 2.6139605 6.5626336 -19.70978 0 2074600 -19.709812 -19.709812 0.096897442 0.046807705 0.14235981 0.10152481 -19.709812 0 2074700 -19.709815 -19.709815 -0.20065279 -0.39002192 -0.13655665 -0.075379813 -19.709815 0 2074800 -19.709816 -19.709816 -0.0015765814 -0.0052832681 -0.0022557969 0.0028093207 -19.709816 0 2074900 -19.709816 -19.709816 -0.00052516509 -0.0016611843 0.0012753328 -0.0011896438 -19.709816 0 2075000 -19.709816 -19.709816 -0.00026297627 -0.00032668548 -0.00089420569 0.00043196237 -19.709816 0 2075100 -19.709816 -19.709816 2.2552231e-06 2.4283941e-06 2.3841628e-06 1.9531123e-06 -19.709816 0 2075174 -19.709816 -19.709816 -2.1188811e-07 -1.8768462e-07 -1.4874251e-07 -2.9923721e-07 -19.709816 0 Loop time of 8.68251 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7097802144 -19.709815628 -19.709815628 Force two-norm initial, final = 0.0310122 1.6437e-09 Force max component initial, final = 0.0275263 1.25511e-09 Final line search alpha, max atom move = 1 1.25511e-09 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4792 | 8.4792 | 8.4792 | 0.0 | 97.66 Neigh | 0.021883 | 0.021883 | 0.021883 | 0.0 | 0.25 Comm | 0.046859 | 0.046859 | 0.046859 | 0.0 | 0.54 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.01 Other | | 0.1337 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134764 ave 134764 max 134764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134764 Ave neighs/atom = 1161.76 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 : 2075174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2075174 -19.709578 -19.709578 0.30907216 -0.17700511 0.33418123 0.77004035 -19.709578 0 2075200 -19.709585 -19.709585 -0.053174825 -0.077229735 0.049639005 -0.13193375 -19.709585 0 2075300 -19.709585 -19.709585 -0.018285804 0.050531566 -0.065107124 -0.040281854 -19.709585 0 2075400 -19.709586 -19.709586 -0.046780319 -0.015066896 -0.065539158 -0.059734902 -19.709586 0 2075500 -19.709586 -19.709586 0.0095314062 0.012836945 0.0049426242 0.010814649 -19.709586 0 2075600 -19.709586 -19.709586 -0.016275077 -0.012651061 -0.02197732 -0.014196849 -19.709586 0 2075700 -19.709586 -19.709586 0.010335117 0.0097912162 0.017038432 0.0041757029 -19.709586 0 2075800 -19.709586 -19.709586 -0.012336214 -0.01708777 -0.0083362676 -0.011584605 -19.709586 0 2075900 -19.709586 -19.709586 -0.00033655247 0.0032275742 0.005019937 -0.0092571686 -19.709586 0 2075928 -19.709586 -19.709586 -4.5618597e-06 -1.5863039e-06 3.1305354e-05 -4.340463e-05 -19.709586 0 Loop time of 10.9247 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7095781054 -19.7095856777 -19.7095856777 Force two-norm initial, final = 0.00448733 1.62346e-06 Force max component initial, final = 0.00323009 3.37271e-07 Final line search alpha, max atom move = 0.5 1.68636e-07 Iterations, force evaluations = 754 1507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.692 | 10.692 | 10.692 | 0.0 | 97.87 Neigh | 0.0036662 | 0.0036662 | 0.0036662 | 0.0 | 0.03 Comm | 0.057874 | 0.057874 | 0.057874 | 0.0 | 0.53 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.00 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.01 Other | | 0.1696 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134788 ave 134788 max 134788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134788 Ave neighs/atom = 1161.97 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 : 2075928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2075928 -19.711073 -19.711073 -1.7813 1.3154513 -1.8693805 -4.7899709 -19.711073 0 2076000 -19.711095 -19.711095 -0.013287384 -0.019015257 -0.017870348 -0.0029765465 -19.711095 0 2076100 -19.711096 -19.711096 -0.015585517 0.0098520284 -0.041263153 -0.015345426 -19.711096 0 2076200 -19.711096 -19.711096 -0.0011959172 -0.0052192804 -0.004626395 0.0062579238 -19.711096 0 2076300 -19.711096 -19.711096 -0.00041927477 -0.00067736791 0.00077775477 -0.0013582112 -19.711096 0 2076400 -19.711096 -19.711096 -7.4307201e-05 -0.00014749152 9.306434e-05 -0.00016849442 -19.711096 0 2076500 -19.711096 -19.711096 -2.610511e-05 -8.2130945e-05 0.0001043297 -0.00010051409 -19.711096 0 2076600 -19.711096 -19.711096 7.815382e-05 -6.3954641e-05 0.00027674057 2.1675532e-05 -19.711096 0 2076644 -19.711096 -19.711096 6.757183e-08 -9.9771091e-08 2.1030537e-07 9.2181215e-08 -19.711096 0 Loop time of 10.3684 on 1 procs for 716 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 = -19.7110728869 -19.711095967 -19.711095967 Force two-norm initial, final = 0.0227371 1.483e-08 Force max component initial, final = 0.0200927 3.19295e-09 Final line search alpha, max atom move = 0.5 1.59648e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.134 | 10.134 | 10.134 | 0.0 | 97.74 Neigh | 0.018221 | 0.018221 | 0.018221 | 0.0 | 0.18 Comm | 0.055477 | 0.055477 | 0.055477 | 0.0 | 0.54 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.01 Other | | 0.1601 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134882 ave 134882 max 134882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134882 Ave neighs/atom = 1162.78 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 : 2076644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2076644 -19.714206 -19.714206 -3.7672562 2.8008584 -4.034617 -10.06801 -19.714206 0 2076700 -19.714281 -19.714281 0.070622684 0.19702404 -0.027659063 0.042503074 -19.714281 0 2076800 -19.714284 -19.714284 -0.0038690637 0.016156608 -0.0027395323 -0.025024267 -19.714284 0 2076900 -19.714284 -19.714284 0.023564667 0.033576928 0.034332849 0.0027842236 -19.714284 0 2077000 -19.714284 -19.714284 0.0080651253 0.005795484 0.0037012966 0.014698595 -19.714284 0 2077100 -19.714284 -19.714284 -0.0015170112 0.00071662264 -0.0029385255 -0.0023291308 -19.714284 0 2077200 -19.714284 -19.714284 -3.8168493e-05 -2.5790065e-05 -0.00010127251 1.2557096e-05 -19.714284 0 2077300 -19.714284 -19.714284 -3.3422413e-06 -6.0769325e-06 4.1171096e-07 -4.3615025e-06 -19.714284 0 2077350 -19.714284 -19.714284 7.0313687e-09 8.5779713e-08 3.1731231e-08 -9.6416838e-08 -19.714284 0 Loop time of 10.2339 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7142058371 -19.7142840184 -19.7142840184 Force two-norm initial, final = 0.04774 5.07668e-09 Force max component initial, final = 0.0422304 1.16879e-09 Final line search alpha, max atom move = 0.5 5.84393e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9865 | 9.9865 | 9.9865 | 0.0 | 97.58 Neigh | 0.032871 | 0.032871 | 0.032871 | 0.0 | 0.32 Comm | 0.055739 | 0.055739 | 0.055739 | 0.0 | 0.54 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.0006783 | 0.0006783 | 0.0006783 | 0.0 | 0.01 Other | | 0.1578 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134935 ave 134935 max 134935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134935 Ave neighs/atom = 1163.23 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 : 2077350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2077350 -19.718827 -19.718827 -5.5628918 4.2172028 -6.1871008 -14.718777 -19.718827 0 2077400 -19.718981 -19.718981 -1.954112 -2.2208538 -0.30042509 -3.3410573 -19.718981 0 2077500 -19.718987 -19.718987 0.00044618361 -0.0011951716 0.012096212 -0.0095624894 -19.718987 0 2077600 -19.718987 -19.718987 0.0036074689 -0.0048078177 0.0012366615 0.014393563 -19.718987 0 2077700 -19.718987 -19.718987 0.00029221172 0.0002299968 0.00016043547 0.00048620287 -19.718987 0 2077726 -19.718987 -19.718987 0.00089476893 0.0010031386 0.00077837837 0.00090278978 -19.718987 0 Loop time of 5.46534 on 1 procs for 376 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7188265404 -19.7189870509 -19.7189870509 Force two-norm initial, final = 0.070295 6.56925e-06 Force max component initial, final = 0.0617313 4.20624e-06 Final line search alpha, max atom move = 1 4.20624e-06 Iterations, force evaluations = 376 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3087 | 5.3087 | 5.3087 | 0.0 | 97.13 Neigh | 0.040442 | 0.040442 | 0.040442 | 0.0 | 0.74 Comm | 0.030928 | 0.030928 | 0.030928 | 0.0 | 0.57 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.00 Modify | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.01 Other | | 0.0847 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134958 ave 134958 max 134958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134958 Ave neighs/atom = 1163.43 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 : 2077726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2077726 -19.724638 -19.724638 -6.8279196 5.8210909 -8.2214752 -18.083375 -19.724638 0 2077800 -19.72488 -19.72488 0.32518444 1.2810457 1.3377016 -1.643194 -19.72488 0 2077900 -19.724883 -19.724883 0.0014169804 -0.012241221 0.0035140476 0.012978115 -19.724883 0 2078000 -19.724883 -19.724883 0.057821432 0.015661106 0.080478522 0.077324669 -19.724883 0 2078100 -19.724883 -19.724883 -0.0072253057 -0.0093910395 -0.0050075272 -0.0072773504 -19.724883 0 2078200 -19.724883 -19.724883 0.0019515609 0.0011090679 0.0014364564 0.0033091585 -19.724883 0 2078300 -19.724883 -19.724883 -0.0020072832 -0.0024007523 -0.00054309728 -0.0030780001 -19.724883 0 2078400 -19.724883 -19.724883 0.0002641465 0.00010129554 8.7058051e-05 0.00060408592 -19.724883 0 2078500 -19.724883 -19.724883 0.00016219896 4.0522671e-05 0.00010807943 0.00033799478 -19.724883 0 2078600 -19.724883 -19.724883 -7.9098634e-05 -4.7133258e-05 2.1144579e-05 -0.00021130722 -19.724883 0 2078700 -19.724883 -19.724883 4.9682317e-06 -3.5097701e-06 -3.1712958e-07 1.8731595e-05 -19.724883 0 2078783 -19.724883 -19.724883 -1.1519121e-09 2.6346877e-08 -3.693244e-08 7.129826e-09 -19.724883 0 Loop time of 15.3335 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7246382936 -19.7248828323 -19.7248828323 Force two-norm initial, final = 0.0880518 3.94008e-09 Force max component initial, final = 0.0758302 9.47699e-10 Final line search alpha, max atom move = 0.5 4.73849e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.97 | 14.97 | 14.97 | 0.0 | 97.63 Neigh | 0.042174 | 0.042174 | 0.042174 | 0.0 | 0.28 Comm | 0.083143 | 0.083143 | 0.083143 | 0.0 | 0.54 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.01 Other | | 0.2365 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134942 ave 134942 max 134942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134942 Ave neighs/atom = 1163.29 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2078783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2078783 -19.731091 -19.731091 -7.4355101 7.5172526 -10.144048 -19.679735 -19.731091 0 2078800 -19.731342 -19.731342 3.2950853 -1.0999302 8.5337052 2.4514809 -19.731342 0 2078900 -19.731377 -19.731377 -0.2885444 0.57105642 -0.2107797 -1.2259099 -19.731377 0 2079000 -19.731383 -19.731383 -0.024441352 -0.13003645 0.19754068 -0.14082829 -19.731383 0 2079100 -19.731384 -19.731384 0.096761118 0.19228624 -0.057764928 0.15576204 -19.731384 0 2079200 -19.731385 -19.731385 0.014631705 0.037345637 -0.0038512187 0.010400696 -19.731385 0 2079300 -19.731385 -19.731385 0.022750124 0.010942237 0.016732863 0.040575273 -19.731385 0 2079400 -19.731385 -19.731385 -0.005017621 0.0059348631 -0.021840443 0.00085271726 -19.731385 0 2079500 -19.731385 -19.731385 0.0031286981 -0.011048019 0.016884499 0.0035496149 -19.731385 0 2079600 -19.731385 -19.731385 -0.00055644175 -0.0004139186 -0.00056690337 -0.00068850327 -19.731385 0 2079700 -19.731385 -19.731385 -3.4007724e-05 -0.0001587516 8.7757155e-05 -3.102873e-05 -19.731385 0 2079800 -19.731385 -19.731385 2.9308254e-06 1.7707679e-05 -1.5040105e-05 6.1249027e-06 -19.731385 0 2079900 -19.731385 -19.731385 -3.1580844e-07 -6.1164463e-07 -5.8904261e-07 2.5326193e-07 -19.731385 0 2080000 -19.731385 -19.731385 -3.4110846e-07 -8.4963649e-07 -6.9693604e-07 5.2324716e-07 -19.731385 0 2080009 -19.731385 -19.731385 -2.0135384e-07 7.3491282e-08 4.733205e-08 -7.2488486e-07 -19.731385 0 Loop time of 17.8024 on 1 procs for 1226 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7310910738 -19.7313850833 -19.7313850833 Force two-norm initial, final = 0.0993483 3.13394e-09 Force max component initial, final = 0.0825078 3.03925e-09 Final line search alpha, max atom move = 1 3.03925e-09 Iterations, force evaluations = 1226 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.371 | 17.371 | 17.371 | 0.0 | 97.58 Neigh | 0.058814 | 0.058814 | 0.058814 | 0.0 | 0.33 Comm | 0.097244 | 0.097244 | 0.097244 | 0.0 | 0.55 Output | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.00 Modify | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 0.01 Other | | 0.2738 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134944 ave 134944 max 134944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134944 Ave neighs/atom = 1163.31 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2080009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2080009 -19.737264 -19.737264 -6.9816514 9.2991178 -11.782684 -18.461388 -19.737264 0 2080100 -19.73752 -19.73752 -0.75949483 -1.8071365 -0.2292915 -0.24205647 -19.73752 0 2080200 -19.73753 -19.73753 -0.069588672 -0.023311571 -0.28271541 0.097260964 -19.73753 0 2080300 -19.73753 -19.73753 0.055826886 0.10426763 0.054160267 0.0090527555 -19.73753 0 2080400 -19.737531 -19.737531 -0.0035894582 -0.010430241 -0.0031445917 0.0028064576 -19.737531 0 2080500 -19.737531 -19.737531 0.039383056 0.025218503 0.049732207 0.043198458 -19.737531 0 2080600 -19.737531 -19.737531 0.0022234001 -0.0022055585 0.0095253456 -0.0006495868 -19.737531 0 2080649 -19.737531 -19.737531 0.0028114563 0.0027007004 0.0023079348 0.0034257338 -19.737531 0 Loop time of 9.34366 on 1 procs for 640 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7372637777 -19.7375308336 -19.7375308336 Force two-norm initial, final = 0.100901 2.28427e-05 Force max component initial, final = 0.0773832 1.43602e-05 Final line search alpha, max atom move = 1 1.43602e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0843 | 9.0843 | 9.0843 | 0.0 | 97.22 Neigh | 0.062492 | 0.062492 | 0.062492 | 0.0 | 0.67 Comm | 0.052424 | 0.052424 | 0.052424 | 0.0 | 0.56 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.01 Other | | 0.1435 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135048 ave 135048 max 135048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135048 Ave neighs/atom = 1164.21 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 : 2080649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2080649 -19.741763 -19.741763 -4.9624735 11.183072 -12.895343 -13.175149 -19.741763 0 2080700 -19.741916 -19.741916 -0.19112152 -0.46454136 0.049922873 -0.15874609 -19.741916 0 2080800 -19.74192 -19.74192 -0.11325787 -0.158757 -0.10778344 -0.073233185 -19.74192 0 2080900 -19.74192 -19.74192 0.12592739 0.061831478 0.19595545 0.11999525 -19.74192 0 2081000 -19.741921 -19.741921 0.047948339 0.049981113 0.037207398 0.056656504 -19.741921 0 2081100 -19.741921 -19.741921 -0.0013111154 0.028594043 -0.0093715231 -0.023155866 -19.741921 0 2081200 -19.741921 -19.741921 -0.0022840597 0.00030246948 -0.010312935 0.003158286 -19.741921 0 2081300 -19.741921 -19.741921 0.0010063629 0.0012258798 0.00020199717 0.0015912118 -19.741921 0 2081361 -19.741921 -19.741921 -9.6644e-06 -1.0222992e-05 -9.7782527e-06 -8.9919557e-06 -19.741921 0 Loop time of 10.3816 on 1 procs for 712 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 = -19.7417631949 -19.7419209106 -19.7419209106 Force two-norm initial, final = 0.0910964 3.60298e-07 Force max component initial, final = 0.0552144 7.60006e-08 Final line search alpha, max atom move = 0.5 3.80003e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.105 | 10.105 | 10.105 | 0.0 | 97.34 Neigh | 0.05869 | 0.05869 | 0.05869 | 0.0 | 0.57 Comm | 0.057605 | 0.057605 | 0.057605 | 0.0 | 0.55 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.01 Other | | 0.1591 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135109 ave 135109 max 135109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135109 Ave neighs/atom = 1164.73 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 : 2081361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2081361 -19.742847 -19.742847 -1.1088508 12.70164 -13.148043 -2.88015 -19.742847 0 2081400 -19.742904 -19.742904 -0.5419807 -0.44063763 -0.82548137 -0.3598231 -19.742904 0 2081500 -19.742907 -19.742907 0.04067313 0.037803673 0.039509945 0.044705773 -19.742907 0 2081600 -19.742908 -19.742908 0.046138032 0.051297201 0.041799836 0.045317058 -19.742908 0 2081700 -19.742908 -19.742908 0.022354669 0.052421955 -0.027944314 0.042586366 -19.742908 0 2081800 -19.742909 -19.742909 -0.015732479 0.012581747 -0.077158166 0.017378982 -19.742909 0 2081900 -19.742909 -19.742909 -0.013324715 0.046445726 -0.015657675 -0.070762195 -19.742909 0 2082000 -19.742909 -19.742909 -0.047352075 -0.12652184 0.022129601 -0.037663992 -19.742909 0 2082100 -19.742909 -19.742909 -0.047664147 0.081202972 -0.036769528 -0.18742588 -19.742909 0 2082200 -19.742909 -19.742909 -0.043704559 -0.053409403 -0.087121495 0.0094172215 -19.742909 0 2082300 -19.742909 -19.742909 -0.0027071769 0.0011553926 -0.0020884247 -0.0071884986 -19.742909 0 2082400 -19.742909 -19.742909 0.00083816977 0.0011077903 0.001199625 0.00020709397 -19.742909 0 2082500 -19.742909 -19.742909 0.00013594783 -0.0011886324 0.00104367 0.00055280597 -19.742909 0 2082600 -19.742909 -19.742909 7.5270947e-06 0.00014367226 -7.135436e-05 -4.9736613e-05 -19.742909 0 2082662 -19.742909 -19.742909 5.1189011e-08 -3.4744544e-07 8.8665062e-07 -3.8563815e-07 -19.742909 0 Loop time of 18.8724 on 1 procs for 1301 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.742847277 -19.7429092742 -19.7429092742 Force two-norm initial, final = 0.0778325 1.51069e-08 Force max component initial, final = 0.0550932 3.71612e-09 Final line search alpha, max atom move = 1 3.71612e-09 Iterations, force evaluations = 1301 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.454 | 18.454 | 18.454 | 0.0 | 97.78 Neigh | 0.025571 | 0.025571 | 0.025571 | 0.0 | 0.14 Comm | 0.10091 | 0.10091 | 0.10091 | 0.0 | 0.53 Output | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.00 Modify | 0.0013256 | 0.0013256 | 0.0013256 | 0.0 | 0.01 Other | | 0.2902 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135075 ave 135075 max 135075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135075 Ave neighs/atom = 1164.44 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2082662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2082662 -19.738957 -19.738957 4.609819 13.645262 -12.267567 12.451761 -19.738957 0 2082700 -19.73913 -19.73913 -0.18201467 -0.25511642 0.012136322 -0.30306391 -19.73913 0 2082800 -19.739142 -19.739142 -0.019412566 -0.031622363 0.072283112 -0.098898449 -19.739142 0 2082900 -19.739144 -19.739144 -0.0030760727 -0.0067140068 0.032178394 -0.034692605 -19.739144 0 2083000 -19.739144 -19.739144 -0.06950578 -0.22376037 -0.079662565 0.094905592 -19.739144 0 2083100 -19.739144 -19.739144 -0.00031693053 0.00059477943 -0.0033854445 0.0018398735 -19.739144 0 2083200 -19.739144 -19.739144 -7.014277e-05 -3.1722473e-05 -0.00016659789 -1.2107945e-05 -19.739144 0 2083300 -19.739144 -19.739144 -1.106262e-05 -1.7393586e-05 -5.8300456e-06 -9.9642298e-06 -19.739144 0 2083337 -19.739144 -19.739144 9.9544088e-07 2.2088261e-06 -5.8884052e-06 6.6659018e-06 -19.739144 0 Loop time of 9.8291 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7389573041 -19.739144224 -19.739144224 Force two-norm initial, final = 0.0938636 3.90941e-08 Force max component initial, final = 0.0571748 2.79295e-08 Final line search alpha, max atom move = 1 2.79295e-08 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.574 | 9.574 | 9.574 | 0.0 | 97.40 Neigh | 0.048083 | 0.048083 | 0.048083 | 0.0 | 0.49 Comm | 0.054182 | 0.054182 | 0.054182 | 0.0 | 0.55 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.00 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.01 Other | | 0.1518 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135135 ave 135135 max 135135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135135 Ave neighs/atom = 1164.96 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 : 2083337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2083337 -19.729575 -19.729575 11.099268 13.314709 -10.396547 30.379642 -19.729575 0 2083400 -19.730231 -19.730231 0.41816885 0.9175346 0.17048743 0.16648451 -19.730231 0 2083500 -19.730255 -19.730255 0.20529904 -0.33685443 0.18608511 0.76666645 -19.730255 0 2083600 -19.730256 -19.730256 0.0083861484 0.039560499 -0.019709869 0.0053078149 -19.730256 0 2083700 -19.730256 -19.730256 -0.0053674745 -0.14697792 0.0033537826 0.12752172 -19.730256 0 2083800 -19.730256 -19.730256 -0.010310863 -0.013557467 -0.031826337 0.014451216 -19.730256 0 2083900 -19.730256 -19.730256 0.002489408 0.0027078128 0.0027960185 0.0019643927 -19.730256 0 2084000 -19.730256 -19.730256 0.00019020805 -0.00065292289 -0.00060918368 0.0018327307 -19.730256 0 2084056 -19.730256 -19.730256 -9.6395061e-05 -0.00025453705 9.2157798e-05 -0.00012680593 -19.730256 0 Loop time of 10.4737 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7295753841 -19.7302563009 -19.7302563009 Force two-norm initial, final = 0.148096 1.8208e-06 Force max component initial, final = 0.127308 1.06682e-06 Final line search alpha, max atom move = 1 1.06682e-06 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.189 | 10.189 | 10.189 | 0.0 | 97.28 Neigh | 0.065861 | 0.065861 | 0.065861 | 0.0 | 0.63 Comm | 0.058118 | 0.058118 | 0.058118 | 0.0 | 0.55 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.00 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.01 Other | | 0.1595 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134939 ave 134939 max 134939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134939 Ave neighs/atom = 1163.27 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 : 2084056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2084056 -19.715703 -19.715703 16.965905 11.605952 -7.8930314 47.184794 -19.715703 0 2084100 -19.71706 -19.71706 -0.098081646 -0.30174884 -0.2090387 0.21654259 -19.71706 0 2084200 -19.717121 -19.717121 0.02749919 0.32881559 -0.23138333 -0.014934689 -19.717121 0 2084300 -19.717122 -19.717122 -0.029527526 -0.097204727 0.06047498 -0.051852829 -19.717122 0 2084400 -19.717122 -19.717122 0.055799954 -0.030107642 0.06468569 0.13282181 -19.717122 0 2084500 -19.717122 -19.717122 -0.00066214374 0.0063503452 -0.015720681 0.0073839043 -19.717122 0 2084600 -19.717122 -19.717122 0.0014827482 0.00079475462 0.0017980816 0.0018554085 -19.717122 0 2084700 -19.717122 -19.717122 -0.0002542885 -0.00080375258 -0.00051512191 0.000556009 -19.717122 0 2084769 -19.717122 -19.717122 -3.1897371e-06 -3.1132282e-05 2.8636668e-05 -7.0735974e-06 -19.717122 0 Loop time of 10.3931 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.715702891 -19.7171222877 -19.7171222877 Force two-norm initial, final = 0.210087 1.19234e-06 Force max component initial, final = 0.197788 3.11345e-07 Final line search alpha, max atom move = 0.5 1.55672e-07 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.098 | 10.098 | 10.098 | 0.0 | 97.16 Neigh | 0.077662 | 0.077662 | 0.077662 | 0.0 | 0.75 Comm | 0.058335 | 0.058335 | 0.058335 | 0.0 | 0.56 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.01 Other | | 0.1581 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134834 ave 134834 max 134834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134834 Ave neighs/atom = 1162.36 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 : 2084769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2084769 -19.69934 -19.69934 20.882548 8.8194096 -5.4148798 59.243114 -19.69934 0 2084800 -19.701258 -19.701258 0.073236789 -0.14626339 0.44381075 -0.077836997 -19.701258 0 2084900 -19.701408 -19.701408 -0.81758943 -1.2388811 -0.30731772 -0.90656944 -19.701408 0 2085000 -19.70141 -19.70141 -0.029526845 -0.0078894834 -0.028347139 -0.052343912 -19.70141 0 2085100 -19.70141 -19.70141 -0.054389703 -0.037369815 -0.037391742 -0.088407552 -19.70141 0 2085200 -19.701411 -19.701411 -1.9196893e-05 0.019066655 -0.033536999 0.014412753 -19.701411 0 2085300 -19.701411 -19.701411 0.019395037 0.071877143 -0.019234409 0.0055423764 -19.701411 0 2085400 -19.701411 -19.701411 0.0077409855 -0.0084493353 0.024771249 0.0069010432 -19.701411 0 2085500 -19.701411 -19.701411 -0.034147026 -0.046801636 -0.01642477 -0.039214671 -19.701411 0 2085600 -19.701411 -19.701411 -0.014642421 0.011138563 -0.050276304 -0.0047895239 -19.701411 0 2085700 -19.701411 -19.701411 0.0041087537 -0.017719678 0.017531208 0.012514732 -19.701411 0 2085800 -19.701411 -19.701411 0.011857543 0.018323925 0.0032735472 0.013975157 -19.701411 0 2085900 -19.701411 -19.701411 -0.0047042845 -0.00047065824 -0.0081557438 -0.0054864515 -19.701411 0 2086000 -19.701411 -19.701411 -0.00061438329 -0.00045218907 -0.0014774629 8.6502122e-05 -19.701411 0 2086100 -19.701411 -19.701411 -5.608474e-06 4.0263604e-06 -1.7558622e-05 -3.2931602e-06 -19.701411 0 2086200 -19.701411 -19.701411 -5.6005056e-06 -9.9793918e-06 -1.068543e-05 3.8633054e-06 -19.701411 0 2086300 -19.701411 -19.701411 -2.5976895e-06 -3.846498e-07 -8.1504177e-06 7.4199911e-07 -19.701411 0 2086400 -19.701411 -19.701411 -7.0201575e-07 1.3923379e-06 -2.2871776e-06 -1.2112076e-06 -19.701411 0 2086500 -19.701411 -19.701411 -6.1733883e-07 5.398545e-07 -5.2563565e-07 -1.8662353e-06 -19.701411 0 2086600 -19.701411 -19.701411 -2.370272e-07 -7.905786e-07 9.0449349e-09 7.0452063e-08 -19.701411 0 2086691 -19.701411 -19.701411 4.0365008e-10 3.8741501e-10 -3.8095744e-09 4.6331096e-09 -19.701411 0 Loop time of 27.987 on 1 procs for 1922 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6993404944 -19.7014108608 -19.7014108608 Force two-norm initial, final = 0.256775 4.01311e-11 Force max component initial, final = 0.248442 1.94271e-11 Final line search alpha, max atom move = 1 1.94271e-11 Iterations, force evaluations = 1922 3838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.298 | 27.298 | 27.298 | 0.0 | 97.54 Neigh | 0.10722 | 0.10722 | 0.10722 | 0.0 | 0.38 Comm | 0.15219 | 0.15219 | 0.15219 | 0.0 | 0.54 Output | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.00 Modify | 0.0019608 | 0.0019608 | 0.0019608 | 0.0 | 0.01 Other | | 0.4263 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134874 ave 134874 max 134874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134874 Ave neighs/atom = 1162.71 Neighbor list builds = 58 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2086691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2086691 -19.68245 -19.68245 22.490767 5.684314 -3.4026604 65.190647 -19.68245 0 2086700 -19.684124 -19.684124 1.2538513 4.104598 5.4492212 -5.7922653 -19.684124 0 2086800 -19.684829 -19.684829 -0.53070469 -0.64239493 -0.48318956 -0.46652958 -19.684829 0 2086900 -19.684841 -19.684841 0.042287919 0.000148903 0.15355878 -0.026843932 -19.684841 0 2087000 -19.684841 -19.684841 0.030491896 0.044814072 -0.052885901 0.099547517 -19.684841 0 2087100 -19.684841 -19.684841 0.002756069 -0.029750996 0.074949279 -0.036930076 -19.684841 0 2087200 -19.684841 -19.684841 -0.00055202636 0.002729807 -0.0083916624 0.0040057764 -19.684841 0 2087300 -19.684841 -19.684841 -0.00030757454 -0.00032203644 -0.00037034317 -0.00023034402 -19.684841 0 2087397 -19.684841 -19.684841 -1.6622344e-07 -1.2587539e-05 1.2718403e-05 -6.2953415e-07 -19.684841 0 Loop time of 10.351 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6824501835 -19.684841371 -19.684841371 Force two-norm initial, final = 0.279827 2.69265e-07 Force max component initial, final = 0.273535 5.88881e-08 Final line search alpha, max atom move = 0.5 2.94441e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.01 | 10.01 | 10.01 | 0.0 | 96.71 Neigh | 0.12203 | 0.12203 | 0.12203 | 0.0 | 1.18 Comm | 0.060537 | 0.060537 | 0.060537 | 0.0 | 0.58 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.00 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.01 Other | | 0.1574 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134685 ave 134685 max 134685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134685 Ave neighs/atom = 1161.08 Neighbor list builds = 66 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2087397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2087397 -19.666346 -19.666346 22.183374 2.883801 -1.9928394 65.659161 -19.666346 0 2087400 -19.666516 -19.666516 13.197947 7.5417723 7.5763907 24.475678 -19.666516 0 2087500 -19.668689 -19.668689 -0.59375132 -0.78897763 -0.21708533 -0.77519101 -19.668689 0 2087600 -19.668702 -19.668702 -0.20241701 -0.0051639646 -0.31459715 -0.28748992 -19.668702 0 2087700 -19.668704 -19.668704 -0.39865209 -0.3020837 -0.71685925 -0.17701332 -19.668704 0 2087800 -19.668709 -19.668709 0.0070817437 0.0058476509 0.0083861244 0.0070114557 -19.668709 0 2087900 -19.668709 -19.668709 0.012350469 0.010553418 0.0062821001 0.020215889 -19.668709 0 2088000 -19.668709 -19.668709 0.016478646 0.0046444834 0.010512903 0.034278553 -19.668709 0 2088100 -19.668709 -19.668709 0.002064957 0.0017830207 -0.0020896915 0.006501542 -19.668709 0 2088200 -19.668709 -19.668709 0.00099677254 0.00062555244 0.0028248335 -0.00046006835 -19.668709 0 2088254 -19.668709 -19.668709 -0.0007102664 -0.00047156329 -0.00043399734 -0.0012252386 -19.668709 0 Loop time of 12.5289 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6663460056 -19.6687090314 -19.6687090314 Force two-norm initial, final = 0.280839 5.96158e-06 Force max component initial, final = 0.27567 5.14381e-06 Final line search alpha, max atom move = 1 5.14381e-06 Iterations, force evaluations = 857 1713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.12 | 12.12 | 12.12 | 0.0 | 96.73 Neigh | 0.14367 | 0.14367 | 0.14367 | 0.0 | 1.15 Comm | 0.072983 | 0.072983 | 0.072983 | 0.0 | 0.58 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.01 Other | | 0.1913 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134574 ave 134574 max 134574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134574 Ave neighs/atom = 1160.12 Neighbor list builds = 78 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2088254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2088254 -19.651694 -19.651694 20.669807 0.66486516 -1.0651005 62.409657 -19.651694 0 2088300 -19.653648 -19.653648 0.16124063 -1.4076265 1.0383938 0.85295467 -19.653648 0 2088400 -19.653794 -19.653794 -0.49232029 -0.76085255 -0.44991035 -0.26619797 -19.653794 0 2088500 -19.653799 -19.653799 0.018956783 0.067799928 -0.056221552 0.045291974 -19.653799 0 2088600 -19.653799 -19.653799 0.051088187 0.086594558 0.076447014 -0.0097770107 -19.653799 0 2088700 -19.6538 -19.6538 -0.0042650632 -0.0079631934 0.022378005 -0.027210001 -19.6538 0 2088800 -19.6538 -19.6538 0.00019854806 0.00056869655 -0.0019391674 0.0019661151 -19.6538 0 2088900 -19.6538 -19.6538 -7.4633758e-06 -3.5580856e-05 0.00014620693 -0.0001330162 -19.6538 0 2088960 -19.6538 -19.6538 -4.6375683e-08 2.9510135e-07 -3.6003119e-07 -7.4197206e-08 -19.6538 0 Loop time of 10.3296 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6516936958 -19.6537995423 -19.6537995423 Force two-norm initial, final = 0.266646 2.78881e-08 Force max component initial, final = 0.262193 6.06522e-09 Final line search alpha, max atom move = 0.5 3.03261e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9746 | 9.9746 | 9.9746 | 0.0 | 96.56 Neigh | 0.13618 | 0.13618 | 0.13618 | 0.0 | 1.32 Comm | 0.060995 | 0.060995 | 0.060995 | 0.0 | 0.59 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.01 Other | | 0.1569 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134489 ave 134489 max 134489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134489 Ave neighs/atom = 1159.39 Neighbor list builds = 74 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2088960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2088960 -19.638759 -19.638759 18.483872 -0.87577476 -0.53739072 56.864782 -19.638759 0 2089000 -19.640369 -19.640369 -0.67498883 -0.99692856 -0.4880798 -0.53995814 -19.640369 0 2089100 -19.640502 -19.640502 -0.094796108 -0.068825607 0.19957868 -0.4151414 -19.640502 0 2089200 -19.640503 -19.640503 -0.043674141 0.074749999 -0.035051808 -0.17072061 -19.640503 0 2089300 -19.640503 -19.640503 -0.023558398 -0.021464335 -0.020725747 -0.028485112 -19.640503 0 2089400 -19.640503 -19.640503 -0.0027361717 -0.0033171565 -0.0018160174 -0.0030753411 -19.640503 0 2089474 -19.640503 -19.640503 3.8201153e-05 0.00011613102 -1.3457968e-05 1.1930407e-05 -19.640503 0 Loop time of 7.53502 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6387592871 -19.6405033539 -19.6405033539 Force two-norm initial, final = 0.242982 6.37774e-07 Force max component initial, final = 0.239046 4.88514e-07 Final line search alpha, max atom move = 0.5 2.44257e-07 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2679 | 7.2679 | 7.2679 | 0.0 | 96.45 Neigh | 0.10673 | 0.10673 | 0.10673 | 0.0 | 1.42 Comm | 0.044976 | 0.044976 | 0.044976 | 0.0 | 0.60 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.00 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.01 Other | | 0.1146 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134479 ave 134479 max 134479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134479 Ave neighs/atom = 1159.3 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 : 2089474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2089474 -19.627597 -19.627597 16.099101 -1.7109994 -0.23275396 50.241057 -19.627597 0 2089500 -19.62881 -19.62881 -2.0651039 -11.464207 4.2542174 1.0146774 -19.62881 0 2089600 -19.62896 -19.62896 -0.22190323 0.19980484 -0.1087464 -0.75676812 -19.62896 0 2089700 -19.628962 -19.628962 -0.054571158 -0.075681297 -0.019989318 -0.068042858 -19.628962 0 2089800 -19.628962 -19.628962 -0.019773408 -0.022250579 -0.016883789 -0.020185857 -19.628962 0 2089900 -19.628962 -19.628962 -0.0065206524 -0.00067249395 0.028255693 -0.047145157 -19.628962 0 2090000 -19.628962 -19.628962 0.0062604037 0.020942531 0.0095393496 -0.011700669 -19.628962 0 2090100 -19.628962 -19.628962 0.00013233279 0.00011571322 0.00044219179 -0.00016090665 -19.628962 0 2090200 -19.628962 -19.628962 -1.2182567e-05 -3.0989659e-06 -3.6795094e-06 -2.9769227e-05 -19.628962 0 2090300 -19.628962 -19.628962 -9.7253196e-08 -1.1778872e-06 -1.7660341e-06 2.6521617e-06 -19.628962 0 2090400 -19.628962 -19.628962 5.2145168e-08 5.7274967e-08 6.1425667e-08 3.7734871e-08 -19.628962 0 2090467 -19.628962 -19.628962 -8.4136501e-10 -1.9694936e-09 -1.9010088e-09 1.3464074e-09 -19.628962 0 Loop time of 14.4022 on 1 procs for 993 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6275965552 -19.6289622481 -19.6289622481 Force two-norm initial, final = 0.214798 1.59963e-11 Force max component initial, final = 0.211324 8.28902e-12 Final line search alpha, max atom move = 1 8.28902e-12 Iterations, force evaluations = 993 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.022 | 14.022 | 14.022 | 0.0 | 97.36 Neigh | 0.077614 | 0.077614 | 0.077614 | 0.0 | 0.54 Comm | 0.080348 | 0.080348 | 0.080348 | 0.0 | 0.56 Output | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.00 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.01 Other | | 0.2207 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134418 ave 134418 max 134418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134418 Ave neighs/atom = 1158.78 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 : 2090467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2090467 -19.618156 -19.618156 13.627936 -2.1976396 -0.037576217 43.119024 -19.618156 0 2090500 -19.619077 -19.619077 0.15012548 1.9271472 -4.3027737 2.8260029 -19.619077 0 2090600 -19.619167 -19.619167 0.6516993 0.90667442 0.97171569 0.076707794 -19.619167 0 2090700 -19.619172 -19.619172 -0.11707583 -0.10382839 -0.17033895 -0.077060148 -19.619172 0 2090800 -19.619173 -19.619173 0.083940164 0.27904157 0.17384542 -0.2010665 -19.619173 0 2090900 -19.619173 -19.619173 0.10046919 0.028830816 0.11129167 0.16128509 -19.619173 0 2091000 -19.619173 -19.619173 0.0042123692 0.000236341 0.019030986 -0.0066302194 -19.619173 0 2091100 -19.619173 -19.619173 -0.00044582084 -0.00054490618 -0.00080154127 8.984941e-06 -19.619173 0 2091200 -19.619173 -19.619173 -5.298235e-05 0.00022288759 0.00025981286 -0.00064164749 -19.619173 0 2091300 -19.619173 -19.619173 2.2199782e-05 -4.2813998e-06 8.1866756e-06 6.2694069e-05 -19.619173 0 2091400 -19.619173 -19.619173 -3.3923148e-06 -2.9642071e-06 -3.341955e-06 -3.8707823e-06 -19.619173 0 2091500 -19.619173 -19.619173 3.411447e-08 8.5281899e-08 6.2066328e-08 -4.5004816e-08 -19.619173 0 2091583 -19.619173 -19.619173 2.8226694e-10 -4.8002721e-09 2.5003253e-09 3.1467477e-09 -19.619173 0 Loop time of 16.207 on 1 procs for 1116 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6181564872 -19.6191732835 -19.6191732835 Force two-norm initial, final = 0.184511 2.67671e-11 Force max component initial, final = 0.181463 2.0212e-11 Final line search alpha, max atom move = 1 2.0212e-11 Iterations, force evaluations = 1116 2227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.715 | 15.715 | 15.715 | 0.0 | 96.97 Neigh | 0.14963 | 0.14963 | 0.14963 | 0.0 | 0.92 Comm | 0.092878 | 0.092878 | 0.092878 | 0.0 | 0.57 Output | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.00 Modify | 0.0011535 | 0.0011535 | 0.0011535 | 0.0 | 0.01 Other | | 0.2476 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134242 ave 134242 max 134242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134242 Ave neighs/atom = 1157.26 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2091583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2091583 -19.610353 -19.610353 11.246096 -2.2952118 0.032963127 36.000537 -19.610353 0 2091600 -19.61096 -19.61096 -0.72689711 -0.97419588 0.35306809 -1.5595635 -19.61096 0 2091700 -19.611059 -19.611059 -0.32201233 -2.7005615 0.65971379 1.0748107 -19.611059 0 2091800 -19.611071 -19.611071 0.025802188 0.13589377 0.11819829 -0.17668549 -19.611071 0 2091900 -19.611071 -19.611071 0.0018386427 -0.0040049095 0.0032414729 0.0062793646 -19.611071 0 2092000 -19.611071 -19.611071 0.0023536742 0.0039164997 0.0024183336 0.00072618941 -19.611071 0 2092100 -19.611071 -19.611071 0.00016071821 4.3599457e-05 0.00039445577 4.4099395e-05 -19.611071 0 2092200 -19.611071 -19.611071 3.5652982e-07 1.6386639e-06 1.8070133e-06 -2.3760877e-06 -19.611071 0 2092249 -19.611071 -19.611071 -1.927802e-07 -3.7167145e-07 -1.2867842e-07 -7.799073e-08 -19.611071 0 Loop time of 9.65897 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6103530542 -19.6110709579 -19.6110709579 Force two-norm initial, final = 0.154187 1.79755e-09 Force max component initial, final = 0.151575 1.56555e-09 Final line search alpha, max atom move = 1 1.56555e-09 Iterations, force evaluations = 666 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3933 | 9.3933 | 9.3933 | 0.0 | 97.25 Neigh | 0.062225 | 0.062225 | 0.062225 | 0.0 | 0.64 Comm | 0.054072 | 0.054072 | 0.054072 | 0.0 | 0.56 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.00 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.01 Other | | 0.1484 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134274 ave 134274 max 134274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134274 Ave neighs/atom = 1157.53 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 : 2092249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2092249 -19.604093 -19.604093 9.0017553 -2.1305148 0.073383063 29.062398 -19.604093 0 2092300 -19.604552 -19.604552 0.15436882 0.27231531 -0.77831993 0.96911108 -19.604552 0 2092400 -19.604568 -19.604568 -0.16719822 -0.40512808 -0.060714327 -0.035752268 -19.604568 0 2092500 -19.604568 -19.604568 0.0042100135 0.0052321045 0.0049859302 0.0024120057 -19.604568 0 2092600 -19.604568 -19.604568 0.0032376209 0.0032257066 0.0031907435 0.0032964125 -19.604568 0 2092700 -19.604568 -19.604568 0.00056822519 0.0013511868 0.00011215446 0.00024133434 -19.604568 0 2092800 -19.604568 -19.604568 0.00068719122 0.0014471932 -0.0022187884 0.0028331688 -19.604568 0 2092823 -19.604568 -19.604568 0.0026705624 0.00041977959 0.0041851566 0.0034067509 -19.604568 0 Loop time of 8.36472 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6040928639 -19.6045682766 -19.6045682766 Force two-norm initial, final = 0.124573 2.2835e-05 Force max component initial, final = 0.122411 1.76331e-05 Final line search alpha, max atom move = 1 1.76331e-05 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1157 | 8.1157 | 8.1157 | 0.0 | 97.02 Neigh | 0.072727 | 0.072727 | 0.072727 | 0.0 | 0.87 Comm | 0.047596 | 0.047596 | 0.047596 | 0.0 | 0.57 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.01 Other | | 0.1279 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134234 ave 134234 max 134234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134234 Ave neighs/atom = 1157.19 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 : 2092823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2092823 -19.599291 -19.599291 6.9519422 -1.7257082 0.10584649 22.475688 -19.599291 0 2092900 -19.599575 -19.599575 -0.14771943 -0.058738734 0.065172667 -0.44959222 -19.599575 0 2093000 -19.599577 -19.599577 -0.11485012 0.051884503 -0.27817672 -0.11825813 -19.599577 0 2093100 -19.599578 -19.599578 0.026785298 0.034430772 -0.044354953 0.090280075 -19.599578 0 2093200 -19.59958 -19.59958 0.0042061552 -0.07580813 0.12798358 -0.039556986 -19.59958 0 2093300 -19.59958 -19.59958 0.019702052 0.010348333 0.0083745825 0.04038324 -19.59958 0 2093400 -19.59958 -19.59958 -0.0047554803 -0.0073581021 -0.010705954 0.0037976148 -19.59958 0 2093500 -19.59958 -19.59958 -0.0028420909 -0.0071023065 0.0064955606 -0.007919527 -19.59958 0 2093600 -19.59958 -19.59958 -0.00019867955 -0.00014011737 -0.00012034517 -0.00033557611 -19.59958 0 2093700 -19.59958 -19.59958 4.9112359e-06 -6.2469237e-06 4.5132724e-05 -2.4152092e-05 -19.59958 0 2093800 -19.59958 -19.59958 7.2618119e-06 7.8783307e-06 6.2124991e-06 7.694606e-06 -19.59958 0 2093866 -19.59958 -19.59958 8.776147e-08 9.7578695e-07 7.4863322e-07 -1.4611358e-06 -19.59958 0 Loop time of 15.0644 on 1 procs for 1043 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5992913044 -19.5995795889 -19.5995795889 Force two-norm initial, final = 0.0963714 1.09182e-08 Force max component initial, final = 0.0946989 6.15638e-09 Final line search alpha, max atom move = 1 6.15638e-09 Iterations, force evaluations = 1043 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.695 | 14.695 | 14.695 | 0.0 | 97.55 Neigh | 0.05496 | 0.05496 | 0.05496 | 0.0 | 0.36 Comm | 0.082243 | 0.082243 | 0.082243 | 0.0 | 0.55 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.01 Other | | 0.231 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134229 ave 134229 max 134229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134229 Ave neighs/atom = 1157.15 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 : 2093866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2093866 -19.595879 -19.595879 4.8482073 -1.3688135 0.050848982 15.862587 -19.595879 0 2093900 -19.596014 -19.596014 0.094934838 0.019883093 -0.91710596 1.1820274 -19.596014 0 2094000 -19.596028 -19.596028 -0.10641308 -0.10251987 -0.18609748 -0.030621897 -19.596028 0 2094100 -19.596029 -19.596029 -0.22280529 -0.19198302 -0.32799523 -0.14843761 -19.596029 0 2094200 -19.596029 -19.596029 -0.11249469 -0.035693785 -0.12546283 -0.17632744 -19.596029 0 2094300 -19.596029 -19.596029 -0.003144619 0.00037929825 -0.0058688506 -0.0039443046 -19.596029 0 2094400 -19.596029 -19.596029 -0.012531762 -0.0075216446 0.0011023854 -0.031176025 -19.596029 0 2094500 -19.596029 -19.596029 -0.0028800918 -0.0018710397 0.00735067 -0.014119906 -19.596029 0 2094600 -19.596029 -19.596029 0.01850907 0.020078639 0.01986091 0.015587662 -19.596029 0 2094700 -19.596029 -19.596029 -0.0038775483 -0.0163613 -0.016065596 0.020794251 -19.596029 0 2094800 -19.596029 -19.596029 -0.00056055753 -0.00033741387 -0.00028926666 -0.0010549921 -19.596029 0 2094900 -19.596029 -19.596029 3.9242972e-05 6.4165676e-05 5.752311e-05 -3.95987e-06 -19.596029 0 2094921 -19.596029 -19.596029 -1.678473e-06 -3.7830176e-06 -3.5635732e-06 2.311172e-06 -19.596029 0 Loop time of 15.249 on 1 procs for 1055 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 = -19.5958787213 -19.5960290702 -19.5960290702 Force two-norm initial, final = 0.0681057 5.06746e-08 Force max component initial, final = 0.0668526 1.59466e-08 Final line search alpha, max atom move = 0.5 7.97331e-09 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.878 | 14.878 | 14.878 | 0.0 | 97.57 Neigh | 0.051244 | 0.051244 | 0.051244 | 0.0 | 0.34 Comm | 0.083427 | 0.083427 | 0.083427 | 0.0 | 0.55 Output | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.00 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.01 Other | | 0.2346 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134269 ave 134269 max 134269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134269 Ave neighs/atom = 1157.49 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2094921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2094921 -19.593798 -19.593798 2.9490548 -0.8548891 0.055175043 9.6468786 -19.593798 0 2095000 -19.593858 -19.593858 0.0045206233 -0.012348396 0.0098138035 0.016096462 -19.593858 0 2095100 -19.593859 -19.593859 -0.089098728 -0.026383738 -0.14331038 -0.097602065 -19.593859 0 2095200 -19.593859 -19.593859 0.012071617 -0.0037838663 0.012641176 0.027357542 -19.593859 0 2095300 -19.593859 -19.593859 -6.6433709e-05 -0.00011760188 -0.00019030626 0.00010860702 -19.593859 0 2095400 -19.593859 -19.593859 -2.3879717e-05 -8.5751628e-05 -0.00019900021 0.00021311269 -19.593859 0 2095500 -19.593859 -19.593859 -3.0668614e-05 -0.00012967196 4.4835688e-06 3.318255e-05 -19.593859 0 2095600 -19.593859 -19.593859 -2.080723e-07 -2.1625326e-07 -7.1247282e-07 3.0450918e-07 -19.593859 0 2095627 -19.593859 -19.593859 5.181866e-10 -5.3243929e-09 1.1010815e-08 -4.1318624e-09 -19.593859 0 Loop time of 10.1682 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.5937980444 -19.593858621 -19.593858621 Force two-norm initial, final = 0.0414735 8.04617e-10 Force max component initial, final = 0.0406641 2.1218e-10 Final line search alpha, max atom move = 0.5 1.0609e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9369 | 9.9369 | 9.9369 | 0.0 | 97.72 Neigh | 0.018125 | 0.018125 | 0.018125 | 0.0 | 0.18 Comm | 0.054747 | 0.054747 | 0.054747 | 0.0 | 0.54 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.01 Other | | 0.1574 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134237 ave 134237 max 134237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134237 Ave neighs/atom = 1157.22 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 : 2095627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2095627 -19.593018 -19.593018 1.1165682 -0.3037987 0.0030236861 3.6504797 -19.593018 0 2095700 -19.593032 -19.593032 0.0089135306 0.041362027 -0.0035700411 -0.011051394 -19.593032 0 2095800 -19.593033 -19.593033 0.0034870283 0.0049340907 0.0058933803 -0.00036638605 -19.593033 0 2095900 -19.593033 -19.593033 -5.6254837e-06 -6.4103404e-05 5.2092745e-05 -4.8657917e-06 -19.593033 0 2095998 -19.593033 -19.593033 1.0543131e-09 -1.8320915e-08 2.7115368e-08 -5.631513e-09 -19.593033 0 Loop time of 5.3499 on 1 procs for 371 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 = -19.5930184591 -19.5930326886 -19.5930326886 Force two-norm initial, final = 0.0158381 1.23412e-08 Force max component initial, final = 0.0153895 2.40785e-09 Final line search alpha, max atom move = 0.5 1.20392e-09 Iterations, force evaluations = 371 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2265 | 5.2265 | 5.2265 | 0.0 | 97.69 Neigh | 0.011155 | 0.011155 | 0.011155 | 0.0 | 0.21 Comm | 0.028843 | 0.028843 | 0.028843 | 0.0 | 0.54 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.01 Other | | 0.08283 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134333 ave 134333 max 134333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134333 Ave neighs/atom = 1158.04 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 : 2095998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2095998 -19.593529 -19.593529 -0.64541153 0.23374282 -0.015584722 -2.1543927 -19.593529 0 2096000 -19.593529 -19.593529 -0.35435586 -0.54694981 -0.50549908 -0.010618683 -19.593529 0 2096100 -19.593538 -19.593538 0.0066693529 0.0017018535 0.013719519 0.0045866867 -19.593538 0 2096200 -19.593538 -19.593538 0.0053450181 -0.0037570233 0.017730741 0.0020613363 -19.593538 0 2096300 -19.593538 -19.593538 -0.0016240808 -0.0026728855 0.0028423496 -0.0050417066 -19.593538 0 2096400 -19.593538 -19.593538 -0.0073444173 -0.0092862734 -0.001084079 -0.011662899 -19.593538 0 2096500 -19.593538 -19.593538 -0.0024577134 -0.0016259647 3.7196856e-05 -0.0057843723 -19.593538 0 2096600 -19.593538 -19.593538 -0.00039276805 9.7183401e-05 0.00068529262 -0.0019607802 -19.593538 0 2096700 -19.593538 -19.593538 -3.533382e-05 -1.5488845e-05 -5.253699e-05 -3.7975625e-05 -19.593538 0 Loop time of 10.1042 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5935288608 -19.593538051 -19.593538051 Force two-norm initial, final = 0.00954552 3.58455e-07 Force max component initial, final = 0.00908276 2.21487e-07 Final line search alpha, max atom move = 1 2.21487e-07 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.889 | 9.889 | 9.889 | 0.0 | 97.87 Neigh | 0.0037661 | 0.0037661 | 0.0037661 | 0.0 | 0.04 Comm | 0.053555 | 0.053555 | 0.053555 | 0.0 | 0.53 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.00 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.01 Other | | 0.1569 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134301 ave 134301 max 134301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134301 Ave neighs/atom = 1157.77 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2096700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2096700 -19.595338 -19.595338 -2.4281043 0.67031082 -0.10003624 -7.8545874 -19.595338 0 2096800 -19.595382 -19.595382 -0.022952462 -0.19254168 -0.015569398 0.13925369 -19.595382 0 2096900 -19.595382 -19.595382 -0.010472751 -0.0038711058 -0.010081027 -0.017466121 -19.595382 0 2097000 -19.595382 -19.595382 0.055041549 0.041893345 0.067373388 0.055857914 -19.595382 0 2097100 -19.595382 -19.595382 0.00013405619 4.8179997e-05 0.00013352699 0.00022046157 -19.595382 0 2097200 -19.595382 -19.595382 2.9983031e-06 -2.5279571e-06 1.1808321e-05 -2.8545482e-07 -19.595382 0 2097300 -19.595382 -19.595382 -1.1470655e-06 -1.5691952e-06 -8.3616862e-07 -1.0358326e-06 -19.595382 0 2097400 -19.595382 -19.595382 8.0956337e-09 5.668981e-09 1.0676778e-08 7.9411416e-09 -19.595382 0 2097500 -19.595382 -19.595382 -6.0466099e-11 -8.6635432e-11 -2.5670137e-10 1.6193851e-10 -19.595382 0 Loop time of 11.532 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.5953379572 -19.5953821026 -19.5953821026 Force two-norm initial, final = 0.0337757 1.53518e-12 Force max component initial, final = 0.0331135 1.08211e-12 Final line search alpha, max atom move = 1 1.08211e-12 Iterations, force evaluations = 800 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.275 | 11.275 | 11.275 | 0.0 | 97.77 Neigh | 0.014765 | 0.014765 | 0.014765 | 0.0 | 0.13 Comm | 0.061997 | 0.061997 | 0.061997 | 0.0 | 0.54 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.01 Other | | 0.1788 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134168 ave 134168 max 134168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134168 Ave neighs/atom = 1156.62 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 : 2097500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2097500 -19.598476 -19.598476 -4.0962873 1.1804607 -0.076248979 -13.393074 -19.598476 0 2097600 -19.598594 -19.598594 0.0076108072 0.67197078 -0.69596434 0.04682598 -19.598594 0 2097700 -19.598595 -19.598595 0.048414866 -0.010489799 0.060667634 0.095066764 -19.598595 0 2097800 -19.598595 -19.598595 0.010939441 0.011015913 0.021203257 0.00059915421 -19.598595 0 2097900 -19.598595 -19.598595 0.025867778 0.041673349 0.0028467753 0.033083208 -19.598595 0 2098000 -19.598595 -19.598595 -0.0082402859 0.011341158 -0.037673314 0.0016112986 -19.598595 0 2098100 -19.598595 -19.598595 -0.007222727 -0.011975075 -0.0047183161 -0.00497479 -19.598595 0 2098200 -19.598595 -19.598595 0.00048102322 -0.000994043 0.00050828489 0.0019288278 -19.598595 0 2098300 -19.598595 -19.598595 2.7792616e-05 2.1518316e-05 -0.00015366875 0.00021552828 -19.598595 0 2098316 -19.598595 -19.598595 0.00025613143 0.00027336733 0.00021086059 0.00028416636 -19.598595 0 Loop time of 11.7731 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.598476479 -19.5985951225 -19.5985951225 Force two-norm initial, final = 0.0575184 1.90318e-06 Force max component initial, final = 0.0564572 1.19787e-06 Final line search alpha, max atom move = 1 1.19787e-06 Iterations, force evaluations = 816 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.488 | 11.488 | 11.488 | 0.0 | 97.58 Neigh | 0.036712 | 0.036712 | 0.036712 | 0.0 | 0.31 Comm | 0.064391 | 0.064391 | 0.064391 | 0.0 | 0.55 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.01 Other | | 0.1824 | | | 1.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134223 ave 134223 max 134223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134223 Ave neighs/atom = 1157.09 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 : 2098316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2098316 -19.602995 -19.602995 -5.8510268 1.4725189 -0.1124375 -18.913162 -19.602995 0 2098400 -19.603226 -19.603226 -0.76091633 0.13179614 -1.0933143 -1.3212309 -19.603226 0 2098500 -19.603229 -19.603229 -0.0065490828 0.014063898 0.012847749 -0.046558895 -19.603229 0 2098600 -19.603229 -19.603229 -0.0032073092 -0.0036966321 -0.0051819777 -0.00074331777 -19.603229 0 2098700 -19.603229 -19.603229 0.0077461898 0.0082373996 0.0089506928 0.0060504771 -19.603229 0 2098800 -19.603229 -19.603229 0.00024566215 0.00071834911 0.001127859 -0.0011092216 -19.603229 0 2098900 -19.603229 -19.603229 1.5092381e-07 6.6191942e-06 4.9343861e-06 -1.1100809e-05 -19.603229 0 2099000 -19.603229 -19.603229 -4.8602487e-07 6.7254228e-07 3.9863924e-06 -6.1170093e-06 -19.603229 0 2099022 -19.603229 -19.603229 -1.1594434e-08 1.9081899e-07 -2.3578829e-07 1.0186001e-08 -19.603229 0 Loop time of 10.2074 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6029952058 -19.6032294187 -19.6032294187 Force two-norm initial, final = 0.0811188 5.84308e-09 Force max component initial, final = 0.0797132 1.26896e-09 Final line search alpha, max atom move = 0.5 6.34481e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9383 | 9.9383 | 9.9383 | 0.0 | 97.36 Neigh | 0.054481 | 0.054481 | 0.054481 | 0.0 | 0.53 Comm | 0.056563 | 0.056563 | 0.056563 | 0.0 | 0.55 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.01 Other | | 0.1569 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134270 ave 134270 max 134270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134270 Ave neighs/atom = 1157.5 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 : 2099022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2099022 -19.608966 -19.608966 -7.5845976 1.7337757 -0.12922793 -24.358341 -19.608966 0 2099100 -19.609348 -19.609348 -0.1914179 -0.27992517 0.12017724 -0.41450578 -19.609348 0 2099200 -19.609357 -19.609357 0.05334198 0.08900559 0.17788476 -0.10686441 -19.609357 0 2099300 -19.609357 -19.609357 -0.050865376 0.0044425266 -0.034476296 -0.12256236 -19.609357 0 2099400 -19.609357 -19.609357 0.23595253 0.20034177 0.22617183 0.28134399 -19.609357 0 2099500 -19.609357 -19.609357 0.032619299 0.027024192 0.045580961 0.025252743 -19.609357 0 2099600 -19.609357 -19.609357 0.0069169745 0.0063448444 0.014687724 -0.00028164508 -19.609357 0 2099700 -19.609357 -19.609357 0.0011745439 0.0087429657 -0.0028269138 -0.0023924202 -19.609357 0 2099800 -19.609357 -19.609357 -0.0013844691 -0.010297532 0.0035781187 0.0025660056 -19.609357 0 2099900 -19.609357 -19.609357 0.0018485206 0.0030833948 -0.00074665825 0.0032088253 -19.609357 0 2100000 -19.609357 -19.609357 -0.00020124793 -0.00026884092 3.3717539e-05 -0.00036862041 -19.609357 0 2100077 -19.609357 -19.609357 -1.6671765e-05 1.9525019e-05 -5.8582891e-05 -1.0957421e-05 -19.609357 0 Loop time of 15.273 on 1 procs for 1055 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 = -19.6089657255 -19.6093574554 -19.6093574554 Force two-norm initial, final = 0.104396 7.69871e-07 Force max component initial, final = 0.102638 2.46781e-07 Final line search alpha, max atom move = 0.5 1.23391e-07 Iterations, force evaluations = 1055 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.875 | 14.875 | 14.875 | 0.0 | 97.39 Neigh | 0.076514 | 0.076514 | 0.076514 | 0.0 | 0.50 Comm | 0.084921 | 0.084921 | 0.084921 | 0.0 | 0.56 Output | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.00 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.01 Other | | 0.2354 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134326 ave 134326 max 134326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134326 Ave neighs/atom = 1157.98 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 : 2100077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2100077 -19.616472 -19.616472 -9.2666366 1.9119014 -0.086667173 -29.625144 -19.616472 0 2100100 -19.616974 -19.616974 0.082597197 0.40372061 0.4935014 -0.64943042 -19.616974 0 2100200 -19.617058 -19.617058 0.46692148 -0.21292327 0.46786319 1.1458245 -19.617058 0 2100300 -19.617061 -19.617061 0.3151101 0.074821588 0.38654817 0.48396055 -19.617061 0 2100400 -19.617062 -19.617062 -0.27766354 -0.20825367 -0.52671425 -0.098022683 -19.617062 0 2100500 -19.617064 -19.617064 0.033499735 0.11743346 -0.016011397 -0.00092285904 -19.617064 0 2100600 -19.617064 -19.617064 0.042833567 -0.003231468 0.045265885 0.086466284 -19.617064 0 2100700 -19.617064 -19.617064 0.00011348832 -0.00017128292 0.00044739592 6.435198e-05 -19.617064 0 2100800 -19.617064 -19.617064 -0.00043500634 -0.00038908768 -0.00035319678 -0.00056273457 -19.617064 0 2100892 -19.617064 -19.617064 2.2378492e-05 -1.1589955e-06 2.6969723e-05 4.132475e-05 -19.617064 0 Loop time of 11.8337 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.616472199 -19.6170641228 -19.6170641228 Force two-norm initial, final = 0.126901 2.15785e-07 Force max component initial, final = 0.124792 1.74075e-07 Final line search alpha, max atom move = 1 1.74075e-07 Iterations, force evaluations = 815 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.493 | 11.493 | 11.493 | 0.0 | 97.12 Neigh | 0.090328 | 0.090328 | 0.090328 | 0.0 | 0.76 Comm | 0.067043 | 0.067043 | 0.067043 | 0.0 | 0.57 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.01 Other | | 0.1822 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134303 ave 134303 max 134303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134303 Ave neighs/atom = 1157.78 Neighbor list builds = 50 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2100892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2100892 -19.625601 -19.625601 -11.057948 1.7797361 -0.050171513 -34.90341 -19.625601 0 2100900 -19.626157 -19.626157 -0.6121711 -7.4007701 -2.3737336 7.9379905 -19.626157 0 2101000 -19.62643 -19.62643 0.96009141 2.2059766 -2.2650111 2.9393088 -19.62643 0 2101100 -19.626435 -19.626435 -0.015690253 0.059735373 -0.16686049 0.060054353 -19.626435 0 2101200 -19.626436 -19.626436 -0.084190309 -0.20753276 0.038748502 -0.083786673 -19.626436 0 2101300 -19.626437 -19.626437 -0.00014663731 -0.0091936026 0.074992286 -0.066238595 -19.626437 0 2101400 -19.626437 -19.626437 -0.0014722821 0.034613028 -0.020018997 -0.019010877 -19.626437 0 2101500 -19.626437 -19.626437 -0.0007291454 -0.0057158439 -0.0018141197 0.0053425274 -19.626437 0 2101600 -19.626437 -19.626437 -0.00011829859 0.0013149438 -0.0026721103 0.0010022707 -19.626437 0 2101700 -19.626437 -19.626437 0.002078842 0.0067372781 -0.00045681767 -4.3934317e-05 -19.626437 0 2101787 -19.626437 -19.626437 0.00011686991 -0.00013556963 0.00052075612 -3.4576746e-05 -19.626437 0 Loop time of 13.0353 on 1 procs for 895 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.625601322 -19.6264367269 -19.6264367269 Force two-norm initial, final = 0.149368 2.70309e-06 Force max component initial, final = 0.146971 2.19192e-06 Final line search alpha, max atom move = 1 2.19192e-06 Iterations, force evaluations = 895 1789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.628 | 12.628 | 12.628 | 0.0 | 96.88 Neigh | 0.13019 | 0.13019 | 0.13019 | 0.0 | 1.00 Comm | 0.075467 | 0.075467 | 0.075467 | 0.0 | 0.58 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.00 Modify | 0.00088882 | 0.00088882 | 0.00088882 | 0.0 | 0.01 Other | | 0.2002 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134336 ave 134336 max 134336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134336 Ave neighs/atom = 1158.07 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 : 2101787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2101787 -19.636432 -19.636432 -12.809484 1.4252493 0.083288451 -39.936989 -19.636432 0 2101800 -19.637308 -19.637308 -1.7111659 0.79350133 -1.6285142 -4.2984847 -19.637308 0 2101900 -19.637522 -19.637522 0.24734404 0.11632312 0.53195255 0.093756446 -19.637522 0 2102000 -19.637549 -19.637549 -0.004708037 0.1075464 -0.029569727 -0.092100785 -19.637549 0 2102100 -19.637549 -19.637549 -0.011290392 0.027248921 -0.019066685 -0.042053412 -19.637549 0 2102200 -19.637549 -19.637549 -0.0015059124 -0.001071705 0.00058617689 -0.0040322092 -19.637549 0 2102300 -19.637549 -19.637549 -0.0001936068 -0.00027777799 -7.731124e-05 -0.00022573116 -19.637549 0 2102400 -19.637549 -19.637549 -0.00023376064 6.1946416e-05 -0.00027590796 -0.00048732039 -19.637549 0 2102493 -19.637549 -19.637549 -8.9866754e-08 -2.3343067e-06 9.6354652e-07 1.1011599e-06 -19.637549 0 Loop time of 10.308 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6364317485 -19.6375488314 -19.6375488314 Force two-norm initial, final = 0.170772 3.00362e-07 Force max component initial, final = 0.168091 6.89377e-08 Final line search alpha, max atom move = 0.5 3.44689e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9647 | 9.9647 | 9.9647 | 0.0 | 96.67 Neigh | 0.12342 | 0.12342 | 0.12342 | 0.0 | 1.20 Comm | 0.060829 | 0.060829 | 0.060829 | 0.0 | 0.59 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.01 Other | | 0.1581 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134392 ave 134392 max 134392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134392 Ave neighs/atom = 1158.55 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 : 2102493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2102493 -19.649 -19.649 -14.47231 0.84507413 0.28055464 -44.542559 -19.649 0 2102500 -19.64994 -19.64994 -1.1069592 -1.7502259 -1.8131 0.24244815 -19.64994 0 2102600 -19.650398 -19.650398 -3.0030245 -3.864147 -3.1377372 -2.0071895 -19.650398 0 2102700 -19.650419 -19.650419 0.1024986 0.27215617 0.34046585 -0.30512621 -19.650419 0 2102800 -19.650421 -19.650421 0.12329383 -0.1080514 0.18321339 0.29471951 -19.650421 0 2102900 -19.650422 -19.650422 0.012024874 0.01339385 0.019904048 0.0027767251 -19.650422 0 2103000 -19.650422 -19.650422 0.0034376036 0.0016881215 0.0029186734 0.0057060159 -19.650422 0 2103100 -19.650422 -19.650422 0.011337631 -0.0046262683 0.011221127 0.027418035 -19.650422 0 2103200 -19.650422 -19.650422 -0.0021955014 -0.0026964338 -0.001823271 -0.0020667993 -19.650422 0 2103300 -19.650422 -19.650422 -5.8254253e-05 1.8566742e-05 -0.0001628272 -3.0502305e-05 -19.650422 0 2103400 -19.650422 -19.650422 -0.00014598782 -3.4332987e-06 -0.0001435732 -0.00029095696 -19.650422 0 2103500 -19.650422 -19.650422 -2.5856659e-05 -5.6537389e-05 -2.8185425e-05 7.1528383e-06 -19.650422 0 2103550 -19.650422 -19.650422 5.5135956e-09 -1.180355e-06 -1.0064577e-06 2.2033535e-06 -19.650422 0 Loop time of 15.3477 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6489996679 -19.6504218725 -19.6504218725 Force two-norm initial, final = 0.190358 6.89103e-08 Force max component initial, final = 0.187379 1.3253e-08 Final line search alpha, max atom move = 0.5 6.62652e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.919 | 14.919 | 14.919 | 0.0 | 97.21 Neigh | 0.10547 | 0.10547 | 0.10547 | 0.0 | 0.69 Comm | 0.086315 | 0.086315 | 0.086315 | 0.0 | 0.56 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.00 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.01 Other | | 0.2351 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13981 ave 13981 max 13981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134494 ave 134494 max 134494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134494 Ave neighs/atom = 1159.43 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 : 2103550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2103550 -19.663239 -19.663239 -16.032765 -0.24980444 0.64508164 -48.493571 -19.663239 0 2103600 -19.664872 -19.664872 -1.2741579 -1.2878651 -0.27482648 -2.259782 -19.664872 0 2103700 -19.664959 -19.664959 0.19343212 -0.10417808 0.095968683 0.58850575 -19.664959 0 2103800 -19.664961 -19.664961 0.0031475231 0.0056899377 0.0092670411 -0.0055144095 -19.664961 0 2103900 -19.664961 -19.664961 -0.014657969 0.015782748 -0.05795845 -0.0017982044 -19.664961 0 2104000 -19.664961 -19.664961 -2.2008679e-06 -2.8506577e-06 -7.4519937e-06 3.7000478e-06 -19.664961 0 2104013 -19.664961 -19.664961 -3.4003984e-06 5.490222e-06 -1.2824696e-05 -2.8667213e-06 -19.664961 0 Loop time of 6.87155 on 1 procs for 463 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6632390121 -19.6649606931 -19.6649606931 Force two-norm initial, final = 0.207185 1.75723e-07 Force max component initial, final = 0.203885 5.38901e-08 Final line search alpha, max atom move = 0.5 2.6945e-08 Iterations, force evaluations = 463 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5562 | 6.5562 | 6.5562 | 0.0 | 95.41 Neigh | 0.16716 | 0.16716 | 0.16716 | 0.0 | 2.43 Comm | 0.044422 | 0.044422 | 0.044422 | 0.0 | 0.65 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.00 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.01 Other | | 0.1031 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134636 ave 134636 max 134636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134636 Ave neighs/atom = 1160.66 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2104013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2104013 -19.678892 -19.678892 -17.162413 -1.7245319 1.2729165 -51.035623 -19.678892 0 2104100 -19.680777 -19.680777 -0.23366481 -0.48259962 0.32132945 -0.53972425 -19.680777 0 2104200 -19.680845 -19.680845 -0.042440385 -0.11797959 -0.41546917 0.4061276 -19.680845 0 2104300 -19.680845 -19.680845 -0.00096898135 0.011781307 -0.0018208945 -0.012867357 -19.680845 0 2104400 -19.680846 -19.680846 0.018957318 -0.00018355695 0.0084947212 0.048560788 -19.680846 0 2104500 -19.680846 -19.680846 -0.0009539126 -5.6067492e-05 -9.2640001e-05 -0.0027130303 -19.680846 0 2104600 -19.680846 -19.680846 3.9466247e-05 3.5146231e-06 4.4282326e-05 7.0601793e-05 -19.680846 0 2104675 -19.680846 -19.680846 1.7279927e-05 2.9829251e-05 7.7480445e-06 1.4262486e-05 -19.680846 0 Loop time of 9.77119 on 1 procs for 662 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.6788919737 -19.6808455367 -19.6808455367 Force two-norm initial, final = 0.218191 1.45944e-07 Force max component initial, final = 0.214441 1.25243e-07 Final line search alpha, max atom move = 1 1.25243e-07 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3738 | 9.3738 | 9.3738 | 0.0 | 95.93 Neigh | 0.18737 | 0.18737 | 0.18737 | 0.0 | 1.92 Comm | 0.060641 | 0.060641 | 0.060641 | 0.0 | 0.62 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.01 Other | | 0.1485 | | | 1.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134764 ave 134764 max 134764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134764 Ave neighs/atom = 1161.76 Neighbor list builds = 104 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2104675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2104675 -19.695367 -19.695367 -17.674221 -3.7283095 2.2618997 -51.556253 -19.695367 0 2104700 -19.697163 -19.697163 3.8044516 8.9077455 -2.2735568 4.779166 -19.697163 0 2104800 -19.697396 -19.697396 -0.49006268 -1.1456454 0.0099812411 -0.33452386 -19.697396 0 2104900 -19.697398 -19.697398 0.048223692 0.047482518 0.045569661 0.051618898 -19.697398 0 2105000 -19.697399 -19.697399 0.019121639 0.018688132 0.029425012 0.0092517727 -19.697399 0 2105100 -19.697399 -19.697399 0.0067975701 0.0024812861 0.023654691 -0.0057432672 -19.697399 0 2105200 -19.697399 -19.697399 0.00047213662 0.00045608695 -0.0004476892 0.0014080121 -19.697399 0 2105300 -19.697399 -19.697399 6.3722984e-05 7.4120702e-05 0.00013209256 -1.504431e-05 -19.697399 0 2105387 -19.697399 -19.697399 1.4187153e-06 1.4872375e-06 1.7895746e-06 9.7933394e-07 -19.697399 0 Loop time of 10.4365 on 1 procs for 712 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 = -19.6953666754 -19.6973985457 -19.6973985457 Force two-norm initial, final = 0.220962 9.01782e-08 Force max component initial, final = 0.216491 2.14456e-08 Final line search alpha, max atom move = 0.5 1.07228e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.093 | 10.093 | 10.093 | 0.0 | 96.71 Neigh | 0.12386 | 0.12386 | 0.12386 | 0.0 | 1.19 Comm | 0.06104 | 0.06104 | 0.06104 | 0.0 | 0.58 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.00 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.01 Other | | 0.1579 | | | 1.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134973 ave 134973 max 134973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134973 Ave neighs/atom = 1163.56 Neighbor list builds = 68 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2105387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2105387 -19.711594 -19.711594 -17.037258 -6.2077148 3.8003265 -48.704385 -19.711594 0 2105400 -19.713089 -19.713089 0.26055345 1.3661343 -0.60604598 0.021572059 -19.713089 0 2105500 -19.713414 -19.713414 0.16517199 -0.33109784 0.58575727 0.24085654 -19.713414 0 2105600 -19.713447 -19.713447 -0.090987085 -0.10437408 -0.16861439 2.7219342e-05 -19.713447 0 2105700 -19.713447 -19.713447 -0.1041259 -0.14585346 -0.08310812 -0.083416123 -19.713447 0 2105800 -19.713448 -19.713448 -0.017228012 -0.036750489 0.0058096508 -0.020743197 -19.713448 0 2105900 -19.713448 -19.713448 0.015542999 0.024316385 0.004783426 0.017529185 -19.713448 0 2106000 -19.713448 -19.713448 -0.011632156 -0.020991502 0.0057986808 -0.019703646 -19.713448 0 2106100 -19.713448 -19.713448 0.0040486831 0.0047196937 0.0059799168 0.0014464389 -19.713448 0 2106200 -19.713448 -19.713448 0.0011148298 -0.0024110304 0.0041075063 0.0016480133 -19.713448 0 2106300 -19.713448 -19.713448 -0.0059114017 -0.0040557722 -0.0079846076 -0.0056938253 -19.713448 0 2106369 -19.713448 -19.713448 0.00028441978 0.0001354249 0.00044703347 0.00027080095 -19.713448 0 Loop time of 14.3367 on 1 procs for 982 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7115943258 -19.7134475849 -19.7134475849 Force two-norm initial, final = 0.210266 2.28559e-06 Force max component initial, final = 0.204388 1.87484e-06 Final line search alpha, max atom move = 1 1.87484e-06 Iterations, force evaluations = 982 1961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.913 | 13.913 | 13.913 | 0.0 | 97.05 Neigh | 0.12165 | 0.12165 | 0.12165 | 0.0 | 0.85 Comm | 0.081466 | 0.081466 | 0.081466 | 0.0 | 0.57 Output | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.00 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.01 Other | | 0.2187 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134987 ave 134987 max 134987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134987 Ave neighs/atom = 1163.68 Neighbor list builds = 67 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2106369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2106369 -19.725969 -19.725969 -14.844616 -8.8414589 5.951754 -41.644143 -19.725969 0 2106400 -19.727217 -19.727217 0.38985339 0.19713938 0.46441475 0.50800605 -19.727217 0 2106500 -19.727347 -19.727347 -0.24867936 -0.14786645 -0.32384153 -0.27433011 -19.727347 0 2106600 -19.727349 -19.727349 -0.097742569 -0.11036565 -0.023480755 -0.1593813 -19.727349 0 2106700 -19.727351 -19.727351 -0.2180164 -0.48402678 -0.39655792 0.2265355 -19.727351 0 2106800 -19.727352 -19.727352 0.024878386 0.03318342 0.031123191 0.010328548 -19.727352 0 2106900 -19.727352 -19.727352 0.0060960558 0.0032857987 -0.0001681699 0.015170539 -19.727352 0 2107000 -19.727352 -19.727352 0.0049446355 0.0025339573 0.0026359916 0.0096639575 -19.727352 0 2107100 -19.727352 -19.727352 -0.0011668502 -0.0033621765 0.00042488149 -0.00056325551 -19.727352 0 2107164 -19.727352 -19.727352 -0.00074737467 -0.0044610095 0.00067340512 0.0015454804 -19.727352 0 Loop time of 11.6259 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7259688644 -19.7273519184 -19.7273519184 Force two-norm initial, final = 0.183452 2.00296e-05 Force max component initial, final = 0.17466 1.87011e-05 Final line search alpha, max atom move = 1 1.87011e-05 Iterations, force evaluations = 795 1589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.29 | 11.29 | 11.29 | 0.0 | 97.11 Neigh | 0.092092 | 0.092092 | 0.092092 | 0.0 | 0.79 Comm | 0.06552 | 0.06552 | 0.06552 | 0.0 | 0.56 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.01 Other | | 0.1773 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135083 ave 135083 max 135083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135083 Ave neighs/atom = 1164.51 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2107164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2107164 -19.736611 -19.736611 -10.908134 -11.247448 8.5479036 -30.024859 -19.736611 0 2107200 -19.737295 -19.737295 0.33358167 0.33985807 0.36740203 0.2934849 -19.737295 0 2107300 -19.737356 -19.737356 0.37589758 -0.36328686 0.38065358 1.110326 -19.737356 0 2107400 -19.737361 -19.737361 -0.30717171 -0.40768333 -0.2750688 -0.238763 -19.737361 0 2107500 -19.737363 -19.737363 0.099532394 0.29757191 0.10343145 -0.10240618 -19.737363 0 2107600 -19.737367 -19.737367 -0.034674192 -0.046839762 -0.046179762 -0.011003051 -19.737367 0 2107700 -19.737367 -19.737367 -0.0027669523 -0.0035531891 -0.014809099 0.010061431 -19.737367 0 2107800 -19.737367 -19.737367 -0.00043418488 0.00075788675 -0.0020426411 -1.7800243e-05 -19.737367 0 2107900 -19.737367 -19.737367 -1.8933541e-05 4.1915616e-05 0.00010621694 -0.00020493318 -19.737367 0 2108000 -19.737367 -19.737367 0.00069303827 0.00099975506 4.2928893e-05 0.0010364308 -19.737367 0 2108100 -19.737367 -19.737367 -0.00034657588 -0.00047213639 -0.00060737899 3.9787735e-05 -19.737367 0 2108200 -19.737367 -19.737367 -0.00042082316 -0.00080696025 -0.00079152814 0.00033601892 -19.737367 0 2108300 -19.737367 -19.737367 0.00010122163 6.1172711e-05 0.0005315759 -0.00028908372 -19.737367 0 2108382 -19.737367 -19.737367 -5.3461925e-08 2.4026167e-06 -7.1220521e-08 -2.4917819e-06 -19.737367 0 Loop time of 18.1119 on 1 procs for 1218 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 = -19.7366106758 -19.7373674366 -19.7373674366 Force two-norm initial, final = 0.141403 5.77231e-08 Force max component initial, final = 0.125869 1.45731e-08 Final line search alpha, max atom move = 0.5 7.28655e-09 Iterations, force evaluations = 1218 2433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.604 | 17.604 | 17.604 | 0.0 | 97.20 Neigh | 0.13468 | 0.13468 | 0.13468 | 0.0 | 0.74 Comm | 0.099981 | 0.099981 | 0.099981 | 0.0 | 0.55 Output | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.00 Modify | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.01 Other | | 0.2711 | | | 1.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135115 ave 135115 max 135115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135115 Ave neighs/atom = 1164.78 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2108382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2108382 -19.74212 -19.74212 -5.5780616 -12.753922 11.133645 -15.113908 -19.74212 0 2108400 -19.742334 -19.742334 0.5341175 -0.42350991 1.0849507 0.94091167 -19.742334 0 2108500 -19.742364 -19.742364 -0.31071115 -0.020651807 -0.1069638 -0.80451782 -19.742364 0 2108600 -19.742368 -19.742368 -0.14151256 -0.8390491 0.25060054 0.16391087 -19.742368 0 2108700 -19.74237 -19.74237 -0.25007386 -0.3479162 -0.45581645 0.053511084 -19.74237 0 2108800 -19.742371 -19.742371 -0.067013127 -0.049704553 -0.093033023 -0.058301804 -19.742371 0 2108900 -19.742371 -19.742371 0.0014731526 0.0018638741 0.0013033004 0.0012522834 -19.742371 0 2109000 -19.742371 -19.742371 -0.00084424436 -0.00021074402 -0.0008075196 -0.0015144695 -19.742371 0 2109100 -19.742371 -19.742371 2.555732e-06 -7.122029e-08 -7.397716e-07 8.4781879e-06 -19.742371 0 2109200 -19.742371 -19.742371 4.0239665e-06 1.227782e-06 1.0148329e-06 9.8292848e-06 -19.742371 0 2109300 -19.742371 -19.742371 2.8349618e-06 1.1348598e-06 9.8611583e-06 -2.4911326e-06 -19.742371 0 2109400 -19.742371 -19.742371 9.116158e-07 1.2938824e-06 1.2680929e-06 1.7287209e-07 -19.742371 0 2109490 -19.742371 -19.742371 -1.5529598e-06 -6.8156695e-07 -2.0605469e-06 -1.9167655e-06 -19.742371 0 Loop time of 16.0938 on 1 procs for 1108 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.742120413 -19.7423709595 -19.7423709595 Force two-norm initial, final = 0.0962197 1.21758e-08 Force max component initial, final = 0.0633392 8.63169e-09 Final line search alpha, max atom move = 1 8.63169e-09 Iterations, force evaluations = 1108 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.711 | 15.711 | 15.711 | 0.0 | 97.62 Neigh | 0.047097 | 0.047097 | 0.047097 | 0.0 | 0.29 Comm | 0.087089 | 0.087089 | 0.087089 | 0.0 | 0.54 Output | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.00 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.01 Other | | 0.247 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135298 ave 135298 max 135298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135298 Ave neighs/atom = 1166.36 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 : 2109490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2109490 -19.742365 -19.742365 0.033197617 -12.97309 13.079574 -0.006891668 -19.742365 0 2109500 -19.742416 -19.742416 2.1537131 -0.71190135 4.7059887 2.4670518 -19.742416 0 2109600 -19.742427 -19.742427 -0.065998208 -0.073705389 -0.0094899581 -0.11479928 -19.742427 0 2109700 -19.742427 -19.742427 -0.23169499 -0.15431276 -0.34450313 -0.19626907 -19.742427 0 2109800 -19.742427 -19.742427 0.0056495534 -0.023793254 0.0097174953 0.031024419 -19.742427 0 2109900 -19.742428 -19.742428 0.052357858 0.068380039 0.010319655 0.07837388 -19.742428 0 2110000 -19.742428 -19.742428 0.0033474745 0.0057592979 -0.0016650082 0.0059481339 -19.742428 0 2110100 -19.742428 -19.742428 0.00064677695 0.0011638807 -0.00049265571 0.0012691059 -19.742428 0 2110196 -19.742428 -19.742428 4.2161505e-07 1.4125644e-07 -1.4802203e-06 2.603809e-06 -19.742428 0 Loop time of 10.2632 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7423653069 -19.7424281187 -19.7424281187 Force two-norm initial, final = 0.0774901 1.20861e-06 Force max component initial, final = 0.0548051 2.61954e-07 Final line search alpha, max atom move = 0.5 1.30977e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.029 | 10.029 | 10.029 | 0.0 | 97.72 Neigh | 0.021714 | 0.021714 | 0.021714 | 0.0 | 0.21 Comm | 0.05504 | 0.05504 | 0.05504 | 0.0 | 0.54 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.01 Other | | 0.1566 | | | 1.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135248 ave 135248 max 135248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135248 Ave neighs/atom = 1165.93 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 : 2110196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.154 | 5.154 | 5.154 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2110196 -19.738579 -19.738579 4.5345134 -12.135281 13.78446 11.954362 -19.738579 0 2110200 -19.738601 -19.738601 -4.6284055 -8.6136742 -3.9942247 -1.2773175 -19.738601 0 2110300 -19.738711 -19.738711 0.052228967 0.028828457 0.078993623 0.048864822 -19.738711 0 2110400 -19.738711 -19.738711 0.084225987 -0.020653558 0.16585542 0.10747609 -19.738711 0 2110500 -19.738711 -19.738711 0.033240403 0.032401678 0.035279494 0.032040038 -19.738711 0 2110600 -19.738712 -19.738712 0.01653452 -0.043659374 0.017838109 0.075424824 -19.738712 0 2110700 -19.738712 -19.738712 -0.0023542894 0.0047007249 0.0012310352 -0.012994628 -19.738712 0 2110800 -19.738712 -19.738712 0.00077803712 0.010686578 0.032455551 -0.040808017 -19.738712 0 2110900 -19.738712 -19.738712 0.0068119498 -0.047505033 -0.0038997475 0.07184063 -19.738712 0 2111000 -19.738712 -19.738712 0.010129464 0.0086973674 0.014301494 0.007389529 -19.738712 0 2111100 -19.738712 -19.738712 -0.0013191988 -0.0015287681 -0.0078512334 0.0054224051 -19.738712 0 2111200 -19.738712 -19.738712 -0.0013593343 -0.00073470613 -0.0018120367 -0.00153126 -19.738712 0 2111300 -19.738712 -19.738712 -5.8033961e-05 -0.00020717766 0.00020110359 -0.0001680278 -19.738712 0 2111400 -19.738712 -19.738712 0.00073170697 0.001333687 0.00026084914 0.00060058477 -19.738712 0 2111500 -19.738712 -19.738712 5.8595908e-06 6.3799449e-06 -1.4694571e-06 1.2668285e-05 -19.738712 0 2111600 -19.738712 -19.738712 -1.0728228e-06 -8.8901078e-07 -8.6337853e-07 -1.4660791e-06 -19.738712 0 2111619 -19.738712 -19.738712 -7.1113293e-09 4.5161319e-07 -5.9142518e-07 1.18478e-07 -19.738712 0 Loop time of 20.6271 on 1 procs for 1423 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 = -19.738578813 -19.7387120619 -19.7387120619 Force two-norm initial, final = 0.0924737 5.66199e-09 Force max component initial, final = 0.0577586 2.47787e-09 Final line search alpha, max atom move = 0.5 1.23893e-09 Iterations, force evaluations = 1423 2841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.166 | 20.166 | 20.166 | 0.0 | 97.76 Neigh | 0.032918 | 0.032918 | 0.032918 | 0.0 | 0.16 Comm | 0.10984 | 0.10984 | 0.10984 | 0.0 | 0.53 Output | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.00 Modify | 0.0014327 | 0.0014327 | 0.0014327 | 0.0 | 0.01 Other | | 0.3167 | | | 1.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135073 ave 135073 max 135073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135073 Ave neighs/atom = 1164.42 Neighbor list builds = 18 Dangerous builds = 9 All done Total wall time: 11:59:10 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.13877 6.13877 6.13877 Created orthogonal box = (0 0 0) to (7.51842 4.34076 205.565) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.0246 8.68153 10.6327 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 = 25.3 ghost atom cutoff = 25.3 binsize = 12.65, bins = 1 1 17 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) = 5.024 | 5.024 | 5.024 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -19.391646 -19.391646 410.74741 -33.021088 -33.021088 1298.2844 -19.391646 0 100 -19.685281 -19.685281 -0.82290878 0.52081524 -8.2395723 5.2500307 -19.685281 0 200 -19.688568 -19.688568 3.3632362 10.839301 3.3263494 -4.0759419 -19.688568 0 300 -19.689052 -19.689052 5.7659339 4.4807105 5.8515669 6.9655241 -19.689052 0 400 -19.689154 -19.689154 -0.63953012 -1.0328857 -0.26776831 -0.61793629 -19.689154 0 500 -19.689162 -19.689162 0.72450594 0.83962948 0.81604387 0.51784446 -19.689162 0 600 -19.689168 -19.689168 0.166722 0.31090361 -0.029942012 0.2192044 -19.689168 0 700 -19.689169 -19.689169 -0.0849294 -0.031560309 -0.12295768 -0.10027021 -19.689169 0 800 -19.689203 -19.689203 -5.4818283 -10.118747 -5.170829 -1.1559093 -19.689203 0 900 -19.730039 -19.730039 -20.621436 -52.712691 -4.0582756 -5.0933416 -19.730039 0 1000 -19.746548 -19.746548 -1.6983639 -4.3302026 -1.2111873 0.44629837 -19.746548 0 1100 -19.751557 -19.751557 -0.69795002 -9.9030174 -4.9520172 12.761185 -19.751557 0 1200 -19.755953 -19.755953 2.3865014 0.62365573 6.4928821 0.042966264 -19.755953 0 1300 -19.757395 -19.757395 5.4998638 7.7959151 4.3284919 4.3751844 -19.757395 0 1400 -19.75876 -19.75876 -0.36060825 -0.23196549 -0.24820752 -0.60165174 -19.75876 0 1500 -19.758928 -19.758928 0.74188634 0.74464779 0.96431702 0.5166942 -19.758928 0 1600 -19.760364 -19.760364 0.25364448 -0.6631263 0.52288678 0.90117298 -19.760364 0 1700 -19.760382 -19.760382 0.064555165 -0.53359679 -0.14198809 0.86925038 -19.760382 0 1800 -19.760383 -19.760383 -0.018968081 -0.0076014604 -0.013193309 -0.036109474 -19.760383 0 1900 -19.760383 -19.760383 -0.11916838 -0.19879214 -0.07753257 -0.08118043 -19.760383 0 2000 -19.760383 -19.760383 0.0020460293 -0.0075631433 -0.00045902342 0.014160255 -19.760383 0 2100 -19.760383 -19.760383 0.011704959 0.0098301658 0.015038354 0.010246359 -19.760383 0 2200 -19.760383 -19.760383 -0.0056093219 -0.0038391117 -0.0068195279 -0.006169326 -19.760383 0 2300 -19.760383 -19.760383 -0.015815563 0.02761912 -0.016808645 -0.058257165 -19.760383 0 2400 -19.760383 -19.760383 0.0023381085 0.0053812265 0.0045465712 -0.0029134723 -19.760383 0 2500 -19.760383 -19.760383 0.0011271444 0.001743251 0.0014387951 0.00019938699 -19.760383 0 2600 -19.760383 -19.760383 -0.00059304228 -0.00080464917 -0.00056900305 -0.00040547462 -19.760383 0 2700 -19.760383 -19.760383 0.0046287574 0.0051865841 0.0019744188 0.0067252694 -19.760383 0 2772 -19.760383 -19.760383 7.6853117e-05 0.00023571894 4.3813929e-05 -4.8973513e-05 -19.760383 0 Loop time of 43.7061 on 1 procs for 2772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3916463063 -19.7603832044 -19.7603832044 Force two-norm initial, final = 5.65186 1.08834e-06 Force max component initial, final = 5.43627 9.8937e-07 Final line search alpha, max atom move = 1 9.8937e-07 Iterations, force evaluations = 2772 5537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.277 | 41.277 | 41.277 | 0.0 | 94.44 Neigh | 1.5228 | 1.5228 | 1.5228 | 0.0 | 3.48 Comm | 0.31139 | 0.31139 | 0.31139 | 0.0 | 0.71 Output | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5938 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134415 ave 134415 max 134415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134415 Ave neighs/atom = 1158.75 Neighbor list builds = 810 Dangerous builds = 553 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2772 -19.389136 -19.389136 409.37677 85.877266 -147.65647 1289.9095 -19.389136 0 2800 -19.667548 -19.667548 -52.194404 -114.78707 -52.830688 11.034549 -19.667548 0 2900 -19.680425 -19.680425 6.7308284 14.571594 6.5666926 -0.9458012 -19.680425 0 3000 -19.682312 -19.682312 -0.32359308 0.37405876 -0.73845842 -0.60637958 -19.682312 0 3100 -19.68373 -19.68373 -0.14823687 -0.84898641 0.36362004 0.040655753 -19.68373 0 3200 -19.71894 -19.71894 -59.888493 -34.506152 -69.964236 -75.195091 -19.71894 0 3300 -19.729788 -19.729788 -17.329422 -24.298798 -13.601918 -14.087549 -19.729788 0 3400 -19.735542 -19.735542 -1.3780498 -9.2512295 0.93112945 4.1859508 -19.735542 0 3500 -19.737385 -19.737385 -2.3846373 -0.926225 -3.71209 -2.5155969 -19.737385 0 3600 -19.738389 -19.738389 0.74884732 0.65804697 0.71133309 0.8771619 -19.738389 0 3700 -19.740204 -19.740204 6.2472467 9.3234782 9.4129206 0.0053413783 -19.740204 0 3800 -19.74149 -19.74149 5.8610974 3.07061 7.0123046 7.5003776 -19.74149 0 3900 -19.742737 -19.742737 -2.3610735 -4.5261327 -1.4077871 -1.1493008 -19.742737 0 4000 -19.742837 -19.742837 -0.2160939 -0.2926209 -0.22774209 -0.12791869 -19.742837 0 4100 -19.742871 -19.742871 -0.63017906 -0.38303225 -1.0679025 -0.43960243 -19.742871 0 4200 -19.7429 -19.7429 0.081190875 0.14565036 0.071745388 0.026176876 -19.7429 0 4300 -19.742918 -19.742918 0.28850567 0.37868909 0.15397739 0.33285053 -19.742918 0 4400 -19.742927 -19.742927 0.25288828 0.41953256 -0.14044993 0.4795822 -19.742927 0 4500 -19.742933 -19.742933 -0.038355639 0.29594803 -0.2954508 -0.11556414 -19.742933 0 4600 -19.742954 -19.742954 -2.2040694 -2.7063366 -0.48971046 -3.4161612 -19.742954 0 4700 -19.742963 -19.742963 -0.23077512 0.21438799 -0.12996063 -0.77675274 -19.742963 0 4800 -19.742964 -19.742964 -0.087216629 -0.11075612 -0.051544323 -0.099349445 -19.742964 0 4900 -19.742964 -19.742964 0.0045561282 0.0087626651 -0.014577983 0.019483702 -19.742964 0 5000 -19.742964 -19.742964 -0.0034717815 0.014001987 -0.025099199 0.00068186723 -19.742964 0 5100 -19.742964 -19.742964 -0.010085475 -0.0095712082 -0.0055339302 -0.015151286 -19.742964 0 5200 -19.742964 -19.742964 0.00036382647 -0.0096122833 0.0041276645 0.0065760982 -19.742964 0 5300 -19.742964 -19.742964 0.036337792 0.034017863 0.02703477 0.047960742 -19.742964 0 5400 -19.742964 -19.742964 0.0010936606 -0.001398191 -0.00018163399 0.0048608069 -19.742964 0 5500 -19.742964 -19.742964 -0.00020942903 -0.00068473473 -0.00083244364 0.00088889126 -19.742964 0 5600 -19.742964 -19.742964 -0.00098648963 -0.00045081853 -0.0012493108 -0.0012593395 -19.742964 0 5700 -19.742964 -19.742964 -0.00018191921 -0.0011981505 -0.0011820243 0.0018344172 -19.742964 0 5800 -19.742964 -19.742964 0.0013651423 0.00088125443 0.0017417094 0.001472463 -19.742964 0 5900 -19.742964 -19.742964 -6.1863625e-05 0.00040468421 -3.0660572e-05 -0.00055961451 -19.742964 0 5942 -19.742964 -19.742964 1.4157402e-06 6.8840711e-05 7.3405671e-05 -0.00013799916 -19.742964 0 Loop time of 49.7288 on 1 procs for 3170 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 = -19.3891356347 -19.7429642715 -19.7429642715 Force two-norm initial, final = 5.65519 8.70417e-07 Force max component initial, final = 5.40185 5.77771e-07 Final line search alpha, max atom move = 0.5 2.88885e-07 Iterations, force evaluations = 3170 6323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.049 | 47.049 | 47.049 | 0.0 | 94.61 Neigh | 1.6604 | 1.6604 | 1.6604 | 0.0 | 3.34 Comm | 0.34842 | 0.34842 | 0.34842 | 0.0 | 0.70 Output | 0.00094795 | 0.00094795 | 0.00094795 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6705 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135287 ave 135287 max 135287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135287 Ave neighs/atom = 1166.27 Neighbor list builds = 890 Dangerous builds = 562 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5942 -19.742903 -19.742903 0.072330198 -2.1358539 2.1658742 0.18697024 -19.742903 0 6000 -19.742905 -19.742905 -0.027298878 -0.042449872 -0.041592685 0.0021459217 -19.742905 0 6100 -19.742905 -19.742905 0.029244824 0.051461703 0.021553247 0.014719524 -19.742905 0 6200 -19.742905 -19.742905 -0.0094587593 0.0037738338 0.010756801 -0.042906913 -19.742905 0 6300 -19.742905 -19.742905 0.0034937942 0.009326561 -0.0066092012 0.007764023 -19.742905 0 6400 -19.742905 -19.742905 -0.00012086324 -0.00014784315 -0.00014480929 -6.9937294e-05 -19.742905 0 6476 -19.742905 -19.742905 -5.8709482e-06 -4.7328103e-06 -5.8622288e-06 -7.0178054e-06 -19.742905 0 Loop time of 8.11757 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7429030475 -19.7429047091 -19.7429047091 Force two-norm initial, final = 0.0128171 4.75023e-08 Force max component initial, final = 0.00907512 2.9405e-08 Final line search alpha, max atom move = 1 2.9405e-08 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.959 | 7.959 | 7.959 | 0.0 | 98.05 Neigh | 0.0039539 | 0.0039539 | 0.0039539 | 0.0 | 0.05 Comm | 0.04305 | 0.04305 | 0.04305 | 0.0 | 0.53 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.01 Other | | 0.1109 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135287 ave 135287 max 135287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135287 Ave neighs/atom = 1166.27 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 : 6476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6476 -19.742728 -19.742728 0.22249785 -2.0850473 2.1890831 0.56345778 -19.742728 0 6500 -19.74273 -19.74273 -0.027067348 -0.090297105 0.14649842 -0.13740336 -19.74273 0 6600 -19.74273 -19.74273 -0.0021822902 -0.0013183166 -0.030999902 0.025771348 -19.74273 0 6700 -19.74273 -19.74273 -0.0022620591 -0.035690262 0.019506421 0.0093976639 -19.74273 0 6800 -19.74273 -19.74273 0.013102717 0.0041504783 0.028802401 0.0063552706 -19.74273 0 6900 -19.74273 -19.74273 -0.0075629274 0.0030507333 -0.015865179 -0.009874336 -19.74273 0 7000 -19.74273 -19.74273 -0.001011943 -0.0015286528 -0.0018495172 0.00034234093 -19.74273 0 7100 -19.74273 -19.74273 0.00028222186 0.0002612601 0.0002455715 0.00033983397 -19.74273 0 7200 -19.74273 -19.74273 -3.5849958e-06 0.00020881661 -0.00021545085 -4.1207529e-06 -19.74273 0 7300 -19.74273 -19.74273 1.9026913e-06 -5.7954894e-07 1.921759e-05 -1.2929967e-05 -19.74273 0 7400 -19.74273 -19.74273 -1.9570773e-06 -3.1901302e-09 -5.8427267e-06 -2.5314971e-08 -19.74273 0 7500 -19.74273 -19.74273 -3.4472295e-06 -4.3812223e-06 -1.8487859e-06 -4.1116803e-06 -19.74273 0 7537 -19.74273 -19.74273 -2.4592841e-08 -6.5717695e-07 4.6319155e-07 1.2020687e-07 -19.74273 0 Loop time of 16.0911 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7427282932 -19.7427300164 -19.7427300164 Force two-norm initial, final = 0.0129348 4.63035e-09 Force max component initial, final = 0.00917239 2.75375e-09 Final line search alpha, max atom move = 1 2.75375e-09 Iterations, force evaluations = 1061 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.785 | 15.785 | 15.785 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084874 | 0.084874 | 0.084874 | 0.0 | 0.53 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.01 Other | | 0.2196 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135287 ave 135287 max 135287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135287 Ave neighs/atom = 1166.27 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 : 7537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7537 -19.742445 -19.742445 0.34277706 -2.0732911 2.2132091 0.88841323 -19.742445 0 7600 -19.742447 -19.742447 -0.082369972 -0.063695529 -0.15304343 -0.03037096 -19.742447 0 7700 -19.742447 -19.742447 -0.028338526 -0.011202031 -0.048322405 -0.025491142 -19.742447 0 7800 -19.742447 -19.742447 -0.00023170345 -0.0016029278 0.0023533632 -0.0014455458 -19.742447 0 7892 -19.742447 -19.742447 -4.5438653e-08 2.7059348e-07 1.7679385e-06 -2.174848e-06 -19.742447 0 Loop time of 5.45847 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7424447661 -19.7424466952 -19.7424466952 Force two-norm initial, final = 0.013297 2.18951e-07 Force max component initial, final = 0.00927353 4.54187e-08 Final line search alpha, max atom move = 0.5 2.27094e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2972 | 5.2972 | 5.2972 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02838 | 0.02838 | 0.02838 | 0.0 | 0.52 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.00 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.01 Other | | 0.1325 | | | 2.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135247 ave 135247 max 135247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135247 Ave neighs/atom = 1165.92 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 : 7892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7892 -19.742059 -19.742059 0.4555948 -2.0526484 2.2140727 1.2053601 -19.742059 0 7900 -19.742061 -19.742061 0.025572967 0.0093259953 0.076082456 -0.0086895502 -19.742061 0 8000 -19.742061 -19.742061 0.011659552 -0.019891511 0.047510296 0.0073598695 -19.742061 0 8100 -19.742061 -19.742061 0.0025131704 0.011008762 -0.0034594432 -9.8073182e-06 -19.742061 0 8200 -19.742061 -19.742061 0.0089092658 0.01175783 -0.018396927 0.033366895 -19.742061 0 8300 -19.742061 -19.742061 0.00068675237 0.00087313029 0.0016168513 -0.00042972454 -19.742061 0 8320 -19.742061 -19.742061 0.00028380834 0.0006115329 8.4649331e-05 0.0001552428 -19.742061 0 Loop time of 6.50052 on 1 procs for 428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.742059026 -19.7420612994 -19.7420612994 Force two-norm initial, final = 0.0136886 2.9822e-06 Force max component initial, final = 0.00927723 2.56254e-06 Final line search alpha, max atom move = 1 2.56254e-06 Iterations, force evaluations = 428 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3727 | 6.3727 | 6.3727 | 0.0 | 98.03 Neigh | 0.0038939 | 0.0038939 | 0.0038939 | 0.0 | 0.06 Comm | 0.034538 | 0.034538 | 0.034538 | 0.0 | 0.53 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.00 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.01 Other | | 0.08885 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135243 ave 135243 max 135243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135243 Ave neighs/atom = 1165.89 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8320 -19.741578 -19.741578 0.56831848 -2.0171173 2.2192107 1.502862 -19.741578 0 8400 -19.741581 -19.741581 -0.0063152612 0.04124098 -0.012494551 -0.047692212 -19.741581 0 8500 -19.741581 -19.741581 -0.0011777357 0.0056838175 -0.012636105 0.0034190803 -19.741581 0 8600 -19.741581 -19.741581 -0.0013908516 0.003486436 -0.0065682052 -0.0010907856 -19.741581 0 8700 -19.741581 -19.741581 -0.00010771435 0.00067624537 0.00068245598 -0.0016818444 -19.741581 0 8800 -19.741581 -19.741581 1.8620005e-07 -3.1966099e-05 -3.9928061e-06 3.6517505e-05 -19.741581 0 8900 -19.741581 -19.741581 2.831133e-07 2.7608326e-06 -5.8844924e-07 -1.3230434e-06 -19.741581 0 8914 -19.741581 -19.741581 4.8449288e-07 -3.6124439e-07 9.5211095e-07 8.6261207e-07 -19.741581 0 Loop time of 9.02115 on 1 procs for 594 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7415781871 -19.7415809036 -19.7415809036 Force two-norm initial, final = 0.0141361 6.28349e-09 Force max component initial, final = 0.00929887 3.98941e-09 Final line search alpha, max atom move = 1 3.98941e-09 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8451 | 8.8451 | 8.8451 | 0.0 | 98.05 Neigh | 0.003861 | 0.003861 | 0.003861 | 0.0 | 0.04 Comm | 0.048009 | 0.048009 | 0.048009 | 0.0 | 0.53 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.00 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.01 Other | | 0.1234 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135239 ave 135239 max 135239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135239 Ave neighs/atom = 1165.85 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8914 -19.74101 -19.74101 0.67221388 -1.9798662 2.2187952 1.7777127 -19.74101 0 9000 -19.741013 -19.741013 0.0095364062 -0.011813365 0.025517829 0.014904755 -19.741013 0 9100 -19.741013 -19.741013 -0.0038261925 -0.042456134 0.071639785 -0.040662229 -19.741013 0 9200 -19.741013 -19.741013 0.0069208235 0.00096075519 0.019221517 0.00058019796 -19.741013 0 9300 -19.741013 -19.741013 8.1385689e-05 4.7691007e-05 0.00051676506 -0.000320299 -19.741013 0 9400 -19.741013 -19.741013 -0.00083104007 -0.0033803132 0.0022031455 -0.0013159526 -19.741013 0 9500 -19.741013 -19.741013 -0.0001570764 -0.0016785329 0.00097991314 0.00022739055 -19.741013 0 9600 -19.741013 -19.741013 -8.9709658e-05 -0.00071671843 0.00020910083 0.00023848862 -19.741013 0 9697 -19.741013 -19.741013 -1.8195589e-05 -2.6200867e-05 -2.2792271e-05 -5.5936283e-06 -19.741013 0 Loop time of 11.888 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.741009577 -19.7410128137 -19.7410128137 Force two-norm initial, final = 0.0146128 1.72798e-07 Force max component initial, final = 0.00929727 1.09795e-07 Final line search alpha, max atom move = 1 1.09795e-07 Iterations, force evaluations = 783 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.658 | 11.658 | 11.658 | 0.0 | 98.07 Neigh | 0.0037971 | 0.0037971 | 0.0037971 | 0.0 | 0.03 Comm | 0.062849 | 0.062849 | 0.062849 | 0.0 | 0.53 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.00 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.01 Other | | 0.1621 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135239 ave 135239 max 135239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135239 Ave neighs/atom = 1165.85 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9697 -19.740361 -19.740361 0.76790946 -1.9394512 2.213208 2.0299716 -19.740361 0 9700 -19.740361 -19.740361 0.19434833 -0.044832061 0.13719824 0.49067883 -19.740361 0 9800 -19.740364 -19.740364 0.033197221 0.041252086 -0.028157535 0.086497112 -19.740364 0 9900 -19.740364 -19.740364 0.0054943723 0.01973693 -0.0064527778 0.0031989645 -19.740364 0 10000 -19.740364 -19.740364 0.0040451209 -0.021804354 0.015175825 0.018763891 -19.740364 0 10100 -19.740364 -19.740364 -0.019459073 -0.03772689 -0.0066598437 -0.013990486 -19.740364 0 10200 -19.740364 -19.740364 -0.00095651566 -0.00042061341 -0.0013416208 -0.0011073128 -19.740364 0 10300 -19.740364 -19.740364 -7.9958946e-05 -0.00011452542 -0.00012301179 -2.3396257e-06 -19.740364 0 10400 -19.740364 -19.740364 -2.1275785e-05 -1.3717691e-05 -1.5002454e-05 -3.5107209e-05 -19.740364 0 10500 -19.740364 -19.740364 3.8698198e-08 -9.3089692e-07 9.2631378e-07 1.2067773e-07 -19.740364 0 10600 -19.740364 -19.740364 5.1364219e-08 -8.4327386e-08 6.9509566e-07 -4.5667562e-07 -19.740364 0 10700 -19.740364 -19.740364 -3.5646752e-09 1.5234544e-09 -1.5782082e-08 3.5646015e-09 -19.740364 0 10800 -19.740364 -19.740364 -2.3977315e-09 -2.782328e-09 -2.7135272e-09 -1.6973394e-09 -19.740364 0 10900 -19.740364 -19.740364 -5.3730936e-11 8.1693097e-11 1.5737103e-10 -4.0025694e-10 -19.740364 0 10903 -19.740364 -19.740364 -7.6648543e-10 -3.6959111e-10 -5.7710373e-10 -1.3527615e-09 -19.740364 0 Loop time of 18.3061 on 1 procs for 1206 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7403606706 -19.7403644742 -19.7403644742 Force two-norm initial, final = 0.0150914 6.43344e-12 Force max component initial, final = 0.00927403 5.66845e-12 Final line search alpha, max atom move = 1 5.66845e-12 Iterations, force evaluations = 1206 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.954 | 17.954 | 17.954 | 0.0 | 98.08 Neigh | 0.0039232 | 0.0039232 | 0.0039232 | 0.0 | 0.02 Comm | 0.096803 | 0.096803 | 0.096803 | 0.0 | 0.53 Output | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.00 Modify | 0.0010006 | 0.0010006 | 0.0010006 | 0.0 | 0.01 Other | | 0.2497 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135167 ave 135167 max 135167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135167 Ave neighs/atom = 1165.23 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10903 -19.739639 -19.739639 0.86264816 -1.8793131 2.205787 2.2614706 -19.739639 0 11000 -19.739643 -19.739643 0.036831914 0.0943502 -0.0084314797 0.024577021 -19.739643 0 11100 -19.739643 -19.739643 0.012578324 0.00019138431 0.036393332 0.0011502554 -19.739643 0 11200 -19.739643 -19.739643 0.0052547218 0.0090126651 0.0048532945 0.0018982057 -19.739643 0 11300 -19.739643 -19.739643 -0.0037684166 -0.0017312245 -0.0040987301 -0.0054752953 -19.739643 0 11319 -19.739643 -19.739643 -0.00015728714 0.0005668745 -0.0001485907 -0.00089014524 -19.739643 0 Loop time of 6.31878 on 1 procs for 416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7396390205 -19.7396434164 -19.7396434164 Force two-norm initial, final = 0.0155301 5.14072e-06 Force max component initial, final = 0.00947645 3.73003e-06 Final line search alpha, max atom move = 1 3.73003e-06 Iterations, force evaluations = 416 831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1945 | 6.1945 | 6.1945 | 0.0 | 98.03 Neigh | 0.0039082 | 0.0039082 | 0.0039082 | 0.0 | 0.06 Comm | 0.03369 | 0.03369 | 0.03369 | 0.0 | 0.53 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.00 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.01 Other | | 0.08619 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135113 ave 135113 max 135113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135113 Ave neighs/atom = 1164.77 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11319 -19.738852 -19.738852 0.93343682 -1.8517029 2.1870293 2.4649841 -19.738852 0 11400 -19.738857 -19.738857 -0.036106485 -0.07683037 -0.0012927753 -0.030196309 -19.738857 0 11500 -19.738857 -19.738857 -0.0046213706 -0.017756518 -0.045815821 0.049708227 -19.738857 0 11600 -19.738857 -19.738857 -7.3587824e-06 -1.5153521e-05 -4.5243622e-05 3.8320796e-05 -19.738857 0 11674 -19.738857 -19.738857 -1.5136155e-08 3.5022373e-07 -6.3042723e-07 2.3479503e-07 -19.738857 0 Loop time of 5.39428 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7388521585 -19.7388571418 -19.7388571418 Force two-norm initial, final = 0.0159817 8.08249e-08 Force max component initial, final = 0.0103295 1.72194e-08 Final line search alpha, max atom move = 0.5 8.6097e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2875 | 5.2875 | 5.2875 | 0.0 | 98.02 Neigh | 0.0040128 | 0.0040128 | 0.0040128 | 0.0 | 0.07 Comm | 0.028761 | 0.028761 | 0.028761 | 0.0 | 0.53 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.01 Other | | 0.07363 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135073 ave 135073 max 135073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135073 Ave neighs/atom = 1164.42 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11674 -19.738008 -19.738008 1.0149293 -1.8091071 2.173302 2.6805929 -19.738008 0 11700 -19.738013 -19.738013 0.62403621 0.40556871 0.98664877 0.47989116 -19.738013 0 11800 -19.738013 -19.738013 0.0061663898 0.013756207 0.0064719059 -0.0017289439 -19.738013 0 11900 -19.738013 -19.738013 -0.0055165412 -0.0076676076 0.0057533952 -0.014635411 -19.738013 0 11967 -19.738013 -19.738013 -0.00073822834 -0.00096680392 -0.0013511707 0.00010328961 -19.738013 0 Loop time of 4.45747 on 1 procs for 293 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7380076204 -19.7380132012 -19.7380132012 Force two-norm initial, final = 0.0164833 7.01108e-06 Force max component initial, final = 0.0112333 5.66218e-06 Final line search alpha, max atom move = 1 5.66218e-06 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3689 | 4.3689 | 4.3689 | 0.0 | 98.01 Neigh | 0.0038321 | 0.0038321 | 0.0038321 | 0.0 | 0.09 Comm | 0.023689 | 0.023689 | 0.023689 | 0.0 | 0.53 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.01 Other | | 0.06071 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135001 ave 135001 max 135001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135001 Ave neighs/atom = 1163.8 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11967 -19.737113 -19.737113 1.0871675 -1.7509762 2.1438594 2.8686193 -19.737113 0 12000 -19.737118 -19.737118 -0.087528743 -0.14063354 0.062220731 -0.18417342 -19.737118 0 12100 -19.737119 -19.737119 0.088934187 0.040078105 0.17309293 0.053631531 -19.737119 0 12200 -19.737119 -19.737119 -0.012505752 -0.051424235 0.0073840982 0.0065228821 -19.737119 0 12300 -19.737119 -19.737119 -0.01079737 -0.018565936 -0.015054002 0.0012278273 -19.737119 0 12400 -19.737119 -19.737119 -0.0022590797 0.00906005 -0.013927564 -0.0019097253 -19.737119 0 12500 -19.737119 -19.737119 -0.0037460425 0.0019559643 -0.010930937 -0.0022631554 -19.737119 0 12600 -19.737119 -19.737119 0.0054277753 0.0042819772 0.0047456378 0.0072557108 -19.737119 0 12700 -19.737119 -19.737119 -0.0012684938 -0.0021848455 -0.00060040369 -0.0010202322 -19.737119 0 12800 -19.737119 -19.737119 0.0010864438 0.00050009422 0.0011587124 0.0016005249 -19.737119 0 12900 -19.737119 -19.737119 0.00010846337 -3.9265813e-05 0.00052878796 -0.00016413204 -19.737119 0 13000 -19.737119 -19.737119 -0.0005573871 -0.00030456058 -0.00084317618 -0.00052442455 -19.737119 0 13029 -19.737119 -19.737119 1.8246783e-07 -1.7383856e-06 1.7036284e-06 5.8216071e-07 -19.737119 0 Loop time of 16.1047 on 1 procs for 1062 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 = -19.7371125994 -19.73711875 -19.73711875 Force two-norm initial, final = 0.0168736 3.41805e-07 Force max component initial, final = 0.0120215 8.32204e-08 Final line search alpha, max atom move = 0.5 4.16102e-08 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.789 | 15.789 | 15.789 | 0.0 | 98.04 Neigh | 0.0081213 | 0.0081213 | 0.0081213 | 0.0 | 0.05 Comm | 0.085646 | 0.085646 | 0.085646 | 0.0 | 0.53 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.01 Other | | 0.2206 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135009 ave 135009 max 135009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135009 Ave neighs/atom = 1163.87 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 : 13029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13029 -19.736174 -19.736174 1.1185513 -1.7102265 2.1144624 2.9514181 -19.736174 0 13100 -19.736181 -19.736181 -0.08880012 0.073554334 -0.25683956 -0.083115135 -19.736181 0 13200 -19.736181 -19.736181 0.0035916242 0.014189737 -0.012005046 0.0085901812 -19.736181 0 13300 -19.736181 -19.736181 0.00036930464 -0.00061216415 0.00065461225 0.0010654658 -19.736181 0 13399 -19.736181 -19.736181 -1.1499968e-07 4.3601377e-06 1.4469e-06 -6.1520367e-06 -19.736181 0 Loop time of 5.62597 on 1 procs for 370 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 = -19.7361741127 -19.736180712 -19.736180712 Force two-norm initial, final = 0.0170004 7.04614e-08 Force max component initial, final = 0.0123689 2.57819e-08 Final line search alpha, max atom move = 0.5 1.2891e-08 Iterations, force evaluations = 370 737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5109 | 5.5109 | 5.5109 | 0.0 | 97.95 Neigh | 0.0080671 | 0.0080671 | 0.0080671 | 0.0 | 0.14 Comm | 0.030152 | 0.030152 | 0.030152 | 0.0 | 0.54 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.01 Other | | 0.07648 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13957 ave 13957 max 13957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135009 ave 135009 max 135009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135009 Ave neighs/atom = 1163.87 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 : 13399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13399 -19.735199 -19.735199 1.164082 -1.660987 2.0824595 3.0707734 -19.735199 0 13400 -19.735199 -19.735199 -0.93246338 -1.3815529 -0.51578693 -0.90005035 -19.735199 0 13500 -19.735206 -19.735206 0.046605454 0.083188598 0.070014692 -0.013386929 -19.735206 0 13600 -19.735206 -19.735206 0.0051799494 0.00042377759 0.0032305966 0.011885474 -19.735206 0 13700 -19.735206 -19.735206 0.0045261518 -0.0019702695 0.0093415682 0.0062071568 -19.735206 0 13800 -19.735206 -19.735206 7.2632943e-05 -8.2519883e-05 7.9631098e-05 0.00022078762 -19.735206 0 13900 -19.735206 -19.735206 6.3069005e-06 1.6944929e-06 -1.0668298e-05 2.7894507e-05 -19.735206 0 13916 -19.735206 -19.735206 1.8727591e-05 7.7239423e-05 1.034861e-05 -3.1405259e-05 -19.735206 0 Loop time of 7.84437 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.735198804 -19.7352058442 -19.7352058442 Force two-norm initial, final = 0.0172286 3.65623e-07 Force max component initial, final = 0.0128695 3.23729e-07 Final line search alpha, max atom move = 1 3.23729e-07 Iterations, force evaluations = 517 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6822 | 7.6822 | 7.6822 | 0.0 | 97.93 Neigh | 0.011832 | 0.011832 | 0.011832 | 0.0 | 0.15 Comm | 0.042187 | 0.042187 | 0.042187 | 0.0 | 0.54 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.01 Other | | 0.1075 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135009 ave 135009 max 135009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135009 Ave neighs/atom = 1163.87 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 : 13916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13916 -19.734193 -19.734193 1.2019714 -1.6111068 2.0470224 3.1699985 -19.734193 0 14000 -19.734201 -19.734201 0.0069309958 0.014809676 -0.024830499 0.03081381 -19.734201 0 14100 -19.734201 -19.734201 -0.0054909884 -0.00026484079 -0.01032233 -0.0058857943 -19.734201 0 14200 -19.734201 -19.734201 -0.00095308017 0.00098258199 0.0020585004 -0.0059003229 -19.734201 0 14300 -19.734201 -19.734201 -0.0011765277 -0.0014535855 -0.0010966724 -0.00097932508 -19.734201 0 14400 -19.734201 -19.734201 1.4562764e-05 -0.00011194559 0.00010681125 4.8822629e-05 -19.734201 0 14500 -19.734201 -19.734201 5.8522366e-06 4.4367934e-06 6.0099027e-06 7.1100137e-06 -19.734201 0 14600 -19.734201 -19.734201 1.3650908e-07 4.2270274e-07 -9.1331634e-08 7.8156144e-08 -19.734201 0 14639 -19.734201 -19.734201 8.3155712e-08 2.6335443e-07 -7.5387477e-08 6.1500183e-08 -19.734201 0 Loop time of 10.9698 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7341932464 -19.7342006634 -19.7342006634 Force two-norm initial, final = 0.0173972 1.18871e-09 Force max component initial, final = 0.0132857 1.10382e-09 Final line search alpha, max atom move = 1 1.10382e-09 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.749 | 10.749 | 10.749 | 0.0 | 97.99 Neigh | 0.011791 | 0.011791 | 0.011791 | 0.0 | 0.11 Comm | 0.058425 | 0.058425 | 0.058425 | 0.0 | 0.53 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.01 Other | | 0.1496 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134993 ave 134993 max 134993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134993 Ave neighs/atom = 1163.73 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 : 14639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14639 -19.733164 -19.733164 1.2324811 -1.5609962 2.0084124 3.2500272 -19.733164 0 14700 -19.733171 -19.733171 -0.15141722 0.055225538 -0.27223516 -0.23724205 -19.733171 0 14800 -19.733171 -19.733171 -0.013501512 -0.035093478 -0.020110547 0.014699488 -19.733171 0 14900 -19.733171 -19.733171 0.0030364898 0.0041955362 0.0067694216 -0.0018554885 -19.733171 0 15000 -19.733171 -19.733171 -0.00049130514 -0.00048648641 -0.00048136805 -0.00050606095 -19.733171 0 15100 -19.733171 -19.733171 0.00077485271 0.0015078105 0.0014840359 -0.00066728828 -19.733171 0 15200 -19.733171 -19.733171 2.6186734e-05 -0.00015467719 0.00010544391 0.00012779348 -19.733171 0 15300 -19.733171 -19.733171 -6.6868753e-06 -6.5560004e-06 -6.497213e-06 -7.0074127e-06 -19.733171 0 15385 -19.733171 -19.733171 -1.4103127e-07 -1.8357896e-07 -1.967267e-07 -4.2788148e-08 -19.733171 0 Loop time of 11.3099 on 1 procs for 746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7331636611 -19.7331713878 -19.7331713878 Force two-norm initial, final = 0.0175066 1.78946e-09 Force max component initial, final = 0.0136216 8.24533e-10 Final line search alpha, max atom move = 1 8.24533e-10 Iterations, force evaluations = 746 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.082 | 11.082 | 11.082 | 0.0 | 97.99 Neigh | 0.011593 | 0.011593 | 0.011593 | 0.0 | 0.10 Comm | 0.060494 | 0.060494 | 0.060494 | 0.0 | 0.53 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.00 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.01 Other | | 0.1547 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134993 ave 134993 max 134993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134993 Ave neighs/atom = 1163.73 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 : 15385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15385 -19.732116 -19.732116 1.2560056 -1.5105931 1.9669357 3.3116743 -19.732116 0 15400 -19.732122 -19.732122 0.18759942 0.072042006 0.27929757 0.21145867 -19.732122 0 15500 -19.732124 -19.732124 -0.051895327 -0.10375182 0.028194293 -0.080128457 -19.732124 0 15600 -19.732124 -19.732124 -0.096340142 -0.0019546413 -0.18434989 -0.1027159 -19.732124 0 15700 -19.732124 -19.732124 -0.014985919 -0.019145552 -0.02819428 0.0023820736 -19.732124 0 15800 -19.732124 -19.732124 -0.004578171 -0.0063872317 -0.0034119174 -0.003935364 -19.732124 0 15900 -19.732124 -19.732124 0.0014873212 0.0029003667 0.00061964794 0.00094194892 -19.732124 0 16000 -19.732124 -19.732124 0.0024601167 0.0016456369 0.001773744 0.0039609693 -19.732124 0 16065 -19.732124 -19.732124 -0.00022186498 0.00055379775 -0.0004026596 -0.00081673308 -19.732124 0 Loop time of 10.328 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7321159536 -19.7321239186 -19.7321239186 Force two-norm initial, final = 0.0175567 4.51276e-06 Force max component initial, final = 0.0138804 3.42319e-06 Final line search alpha, max atom move = 1 3.42319e-06 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.119 | 10.119 | 10.119 | 0.0 | 97.97 Neigh | 0.011723 | 0.011723 | 0.011723 | 0.0 | 0.11 Comm | 0.05524 | 0.05524 | 0.05524 | 0.0 | 0.53 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.00059295 | 0.00059295 | 0.00059295 | 0.0 | 0.01 Other | | 0.1417 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134969 ave 134969 max 134969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134969 Ave neighs/atom = 1163.53 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 : 16065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16065 -19.731056 -19.731056 1.272661 -1.4595643 1.9224505 3.3550968 -19.731056 0 16100 -19.731063 -19.731063 -0.023206595 -0.1453786 0.017278764 0.058480055 -19.731063 0 16200 -19.731064 -19.731064 -0.016007316 -0.065485503 0.023761417 -0.0062978612 -19.731064 0 16300 -19.731064 -19.731064 -0.0059649509 -0.0076773849 -0.0051298788 -0.0050875891 -19.731064 0 16400 -19.731064 -19.731064 0.0051814817 -0.0092387751 0.019416414 0.0053668066 -19.731064 0 16500 -19.731064 -19.731064 0.0034545246 -0.0010444044 0.0088207508 0.0025872273 -19.731064 0 16600 -19.731064 -19.731064 8.4035183e-05 0.0011130336 -0.0018718323 0.0010109042 -19.731064 0 16700 -19.731064 -19.731064 -0.00032446313 0.00071380417 -0.0011497153 -0.00053747824 -19.731064 0 16800 -19.731064 -19.731064 2.1707653e-05 1.3312746e-05 1.6125482e-05 3.5684731e-05 -19.731064 0 16900 -19.731064 -19.731064 -1.2131707e-05 -1.9134339e-05 -1.1771683e-05 -5.4891001e-06 -19.731064 0 17000 -19.731064 -19.731064 5.1928856e-06 7.9572132e-06 4.8768567e-06 2.7445868e-06 -19.731064 0 17100 -19.731064 -19.731064 -3.0158542e-06 -5.0563008e-06 -2.0270574e-06 -1.9642044e-06 -19.731064 0 17122 -19.731064 -19.731064 -6.6662988e-09 -1.9457484e-08 -8.6565306e-08 8.6023894e-08 -19.731064 0 Loop time of 16.0276 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7310556986 -19.73106383 -19.73106383 Force two-norm initial, final = 0.0175447 1.3191e-08 Force max component initial, final = 0.0140629 3.24019e-09 Final line search alpha, max atom move = 0.5 1.6201e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.71 | 15.71 | 15.71 | 0.0 | 98.02 Neigh | 0.01161 | 0.01161 | 0.01161 | 0.0 | 0.07 Comm | 0.085362 | 0.085362 | 0.085362 | 0.0 | 0.53 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.01 Other | | 0.2191 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134953 ave 134953 max 134953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134953 Ave neighs/atom = 1163.39 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 : 17122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17122 -19.729988 -19.729988 1.2834793 -1.4096972 1.8764258 3.3837094 -19.729988 0 17200 -19.729996 -19.729996 -0.14540657 0.10087059 -0.33549338 -0.20159691 -19.729996 0 17300 -19.729996 -19.729996 0.090904015 0.018610124 0.16945677 0.084645153 -19.729996 0 17400 -19.729996 -19.729996 0.033303682 0.04270931 0.010140383 0.047061354 -19.729996 0 17500 -19.729996 -19.729996 -0.0018530244 0.0083091239 0.0039898158 -0.017858013 -19.729996 0 17600 -19.729996 -19.729996 -0.0016141875 -0.0043126608 0.001992721 -0.0025226225 -19.729996 0 17645 -19.729996 -19.729996 0.00014792039 5.908316e-05 0.00017800153 0.00020667647 -19.729996 0 Loop time of 7.95224 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7299881354 -19.7299963636 -19.7299963636 Force two-norm initial, final = 0.0174856 1.78425e-06 Force max component initial, final = 0.0141833 8.66308e-07 Final line search alpha, max atom move = 1 8.66308e-07 Iterations, force evaluations = 523 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7887 | 7.7887 | 7.7887 | 0.0 | 97.94 Neigh | 0.011641 | 0.011641 | 0.011641 | 0.0 | 0.15 Comm | 0.042601 | 0.042601 | 0.042601 | 0.0 | 0.54 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.01 Other | | 0.1087 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134977 ave 134977 max 134977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134977 Ave neighs/atom = 1163.59 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 : 17645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17645 -19.728918 -19.728918 1.2883124 -1.3593766 1.8280791 3.3962348 -19.728918 0 17700 -19.728926 -19.728926 0.018570915 -0.019550049 0.1904267 -0.1151639 -19.728926 0 17800 -19.728926 -19.728926 0.036313057 0.014106959 0.061832366 0.032999848 -19.728926 0 17900 -19.728926 -19.728926 0.022100054 0.029371798 0.03773431 -0.00080594474 -19.728926 0 18000 -19.728926 -19.728926 0.0042602803 0.0039887232 0.0042384391 0.0045536787 -19.728926 0 18049 -19.728926 -19.728926 0.0013025502 0.0011024447 0.0009544866 0.0018507193 -19.728926 0 Loop time of 6.13731 on 1 procs for 404 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7289181701 -19.7289264276 -19.7289264276 Force two-norm initial, final = 0.0173696 1.24807e-05 Force max component initial, final = 0.0142363 7.75777e-06 Final line search alpha, max atom move = 1 7.75777e-06 Iterations, force evaluations = 404 807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0085 | 6.0085 | 6.0085 | 0.0 | 97.90 Neigh | 0.011682 | 0.011682 | 0.011682 | 0.0 | 0.19 Comm | 0.032949 | 0.032949 | 0.032949 | 0.0 | 0.54 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.01 Other | | 0.08372 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134977 ave 134977 max 134977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134977 Ave neighs/atom = 1163.59 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 : 18049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18049 -19.72785 -19.72785 1.2886131 -1.3083243 1.7784733 3.3956903 -19.72785 0 18100 -19.727858 -19.727858 0.076381493 0.067862388 -0.0092400143 0.17052211 -19.727858 0 18200 -19.727859 -19.727859 -0.0014520973 -0.16689386 0.018674656 0.14386291 -19.727859 0 18300 -19.727859 -19.727859 0.03294023 0.047067573 0.0096163195 0.042136797 -19.727859 0 18400 -19.727859 -19.727859 0.0012787188 0.00099476869 -0.00029963577 0.0031410233 -19.727859 0 18500 -19.727859 -19.727859 0.001094435 0.0019580453 0.00056842633 0.00075683354 -19.727859 0 18600 -19.727859 -19.727859 0.0027437779 0.0036681293 0.0058559481 -0.0012927437 -19.727859 0 18700 -19.727859 -19.727859 3.0900166e-05 2.5055577e-05 2.1821651e-05 4.5823271e-05 -19.727859 0 18800 -19.727859 -19.727859 0.00011917605 4.6963757e-05 0.00016182292 0.00014874148 -19.727859 0 18900 -19.727859 -19.727859 -1.1143768e-05 -2.6797398e-05 -3.0361647e-05 2.3727742e-05 -19.727859 0 19000 -19.727859 -19.727859 -5.7936361e-05 -0.00010071051 -7.1824786e-06 -6.591609e-05 -19.727859 0 19100 -19.727859 -19.727859 3.2485604e-06 1.7515621e-05 -9.5799656e-06 1.8100258e-06 -19.727859 0 19200 -19.727859 -19.727859 -1.8097998e-06 -2.1432188e-06 -2.0061172e-06 -1.2800634e-06 -19.727859 0 19300 -19.727859 -19.727859 -2.3065499e-07 -1.2218941e-07 3.8324162e-07 -9.5301719e-07 -19.727859 0 19400 -19.727859 -19.727859 3.5096267e-08 3.734232e-08 2.8991641e-08 3.8954839e-08 -19.727859 0 19460 -19.727859 -19.727859 9.5104032e-11 1.7262025e-09 1.3188473e-09 -2.7597377e-09 -19.727859 0 Loop time of 21.4076 on 1 procs for 1411 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 = -19.7278503748 -19.7278586038 -19.7278586038 Force two-norm initial, final = 0.0172074 3.97411e-11 Force max component initial, final = 0.0142345 1.15686e-11 Final line search alpha, max atom move = 0.5 5.78428e-12 Iterations, force evaluations = 1411 2819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.987 | 20.987 | 20.987 | 0.0 | 98.04 Neigh | 0.011619 | 0.011619 | 0.011619 | 0.0 | 0.05 Comm | 0.11419 | 0.11419 | 0.11419 | 0.0 | 0.53 Output | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.00 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.01 Other | | 0.2928 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134977 ave 134977 max 134977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134977 Ave neighs/atom = 1163.59 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 : 19460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19460 -19.726789 -19.726789 1.2888345 -1.2455055 1.7254599 3.3865492 -19.726789 0 19500 -19.726797 -19.726797 0.36915217 0.26694649 0.59103476 0.24947525 -19.726797 0 19600 -19.726797 -19.726797 0.065811736 0.14116373 0.0057130246 0.050558457 -19.726797 0 19700 -19.726797 -19.726797 0.0011606724 0.0072618035 -0.0087426551 0.0049628687 -19.726797 0 19800 -19.726797 -19.726797 0.00026200105 -0.0045124648 -0.0055312638 0.010829732 -19.726797 0 19900 -19.726797 -19.726797 -0.0038170725 -0.010849057 0.0039786633 -0.0045808237 -19.726797 0 20000 -19.726797 -19.726797 -6.9091604e-05 0.001899127 -0.0075876063 0.0054812045 -19.726797 0 20100 -19.726797 -19.726797 0.00063849916 0.00094937914 -0.00032165681 0.0012877752 -19.726797 0 20200 -19.726797 -19.726797 0.00099740114 0.0012185357 0.00097553639 0.00079813129 -19.726797 0 20262 -19.726797 -19.726797 0.00081797877 0.00071902371 0.0006306646 0.001104248 -19.726797 0 Loop time of 12.1668 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7267890429 -19.7267971757 -19.7267971757 Force two-norm initial, final = 0.016996 6.23856e-06 Force max component initial, final = 0.0141967 4.62907e-06 Final line search alpha, max atom move = 1 4.62907e-06 Iterations, force evaluations = 802 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.927 | 11.927 | 11.927 | 0.0 | 98.03 Neigh | 0.0078194 | 0.0078194 | 0.0078194 | 0.0 | 0.06 Comm | 0.064635 | 0.064635 | 0.064635 | 0.0 | 0.53 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.01 Other | | 0.166 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134977 ave 134977 max 134977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134977 Ave neighs/atom = 1163.59 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 : 20262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20262 -19.725738 -19.725738 1.2787157 -1.1923163 1.6757281 3.3527353 -19.725738 0 20300 -19.725746 -19.725746 -0.049201604 -0.015717235 -0.094621641 -0.037265936 -19.725746 0 20400 -19.725746 -19.725746 0.004114733 0.0062278837 -0.0030286889 0.0091450043 -19.725746 0 20500 -19.725746 -19.725746 0.021315168 0.033843062 0.019131066 0.010971376 -19.725746 0 20600 -19.725746 -19.725746 0.0041489703 0.0082388701 0.0062692165 -0.0020611757 -19.725746 0 20700 -19.725746 -19.725746 0.00063134058 0.0039951972 -0.00070739179 -0.0013937837 -19.725746 0 20800 -19.725746 -19.725746 0.00088534982 0.0031516747 1.8743722e-05 -0.00051436896 -19.725746 0 20900 -19.725746 -19.725746 7.4573538e-05 0.001072318 -0.00059693956 -0.00025165786 -19.725746 0 20968 -19.725746 -19.725746 3.7559469e-07 2.3837933e-06 2.9887424e-06 -4.2457517e-06 -19.725746 0 Loop time of 10.718 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7257382061 -19.7257461799 -19.7257461799 Force two-norm initial, final = 0.0167178 9.05454e-07 Force max component initial, final = 0.0140555 1.78323e-07 Final line search alpha, max atom move = 0.5 8.91617e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.506 | 10.506 | 10.506 | 0.0 | 98.02 Neigh | 0.0078468 | 0.0078468 | 0.0078468 | 0.0 | 0.07 Comm | 0.057113 | 0.057113 | 0.057113 | 0.0 | 0.53 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.01 Other | | 0.1463 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135001 ave 135001 max 135001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135001 Ave neighs/atom = 1163.8 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 : 20968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20968 -19.724701 -19.724701 1.2663042 -1.1373909 1.6198267 3.3164768 -19.724701 0 21000 -19.724709 -19.724709 0.018473759 -0.64689451 0.34461173 0.35770405 -19.724709 0 21100 -19.724709 -19.724709 0.0053944723 -0.015000101 0.061512352 -0.030328834 -19.724709 0 21200 -19.724709 -19.724709 0.00042659557 -0.0029405854 0.00083260932 0.0033877628 -19.724709 0 21300 -19.724709 -19.724709 0.00018107496 -2.6753148e-05 0.00056605669 3.9213212e-06 -19.724709 0 21400 -19.724709 -19.724709 4.5127295e-06 1.1733678e-05 9.9366891e-06 -8.1321787e-06 -19.724709 0 21500 -19.724709 -19.724709 8.4753748e-09 -1.1677776e-07 6.9465818e-08 7.2738069e-08 -19.724709 0 21515 -19.724709 -19.724709 -8.7206137e-08 -1.478903e-07 4.9884065e-08 -1.6361217e-07 -19.724709 0 Loop time of 8.30419 on 1 procs for 547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.724701429 -19.7247092033 -19.7247092033 Force two-norm initial, final = 0.016419 9.77188e-10 Force max component initial, final = 0.013904 6.8592e-10 Final line search alpha, max atom move = 1 6.8592e-10 Iterations, force evaluations = 547 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1372 | 8.1372 | 8.1372 | 0.0 | 97.99 Neigh | 0.0083449 | 0.0083449 | 0.0083449 | 0.0 | 0.10 Comm | 0.044358 | 0.044358 | 0.044358 | 0.0 | 0.53 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.01 Other | | 0.1136 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135001 ave 135001 max 135001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135001 Ave neighs/atom = 1163.8 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 : 21515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21515 -19.723682 -19.723682 1.2353622 -1.1132637 1.5612841 3.2580662 -19.723682 0 21600 -19.72369 -19.72369 0.23465659 0.39344933 0.17418619 0.13633426 -19.72369 0 21700 -19.72369 -19.72369 -0.0036874327 -0.017467633 -0.0031435345 0.0095488692 -19.72369 0 21800 -19.72369 -19.72369 -0.0023346269 -0.0022522413 0.0016380586 -0.006389698 -19.72369 0 21900 -19.72369 -19.72369 0.00098909588 0.0043078769 -0.00070460987 -0.0006359794 -19.72369 0 22000 -19.72369 -19.72369 0.0047457861 0.0057876908 0.0012509028 0.0071987649 -19.72369 0 22100 -19.72369 -19.72369 -1.8850102e-05 -1.0315802e-06 -7.6435844e-05 2.0917119e-05 -19.72369 0 22200 -19.72369 -19.72369 -1.4249908e-05 -1.0001644e-05 -1.3826826e-05 -1.8921252e-05 -19.72369 0 22300 -19.72369 -19.72369 -7.8171192e-06 -2.4830554e-06 -8.1340914e-06 -1.2834211e-05 -19.72369 0 22400 -19.72369 -19.72369 3.7336451e-06 5.0692686e-06 2.186457e-06 3.9452096e-06 -19.72369 0 22409 -19.72369 -19.72369 -3.6874141e-06 -2.0977861e-07 4.8183578e-07 -1.13343e-05 -19.72369 0 Loop time of 13.5492 on 1 procs for 894 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7236821328 -19.7236896567 -19.7236896567 Force two-norm initial, final = 0.0160745 4.78857e-08 Force max component initial, final = 0.0136596 4.75191e-08 Final line search alpha, max atom move = 1 4.75191e-08 Iterations, force evaluations = 894 1785 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.283 | 13.283 | 13.283 | 0.0 | 98.03 Neigh | 0.0077562 | 0.0077562 | 0.0077562 | 0.0 | 0.06 Comm | 0.071959 | 0.071959 | 0.071959 | 0.0 | 0.53 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.01 Other | | 0.1857 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135001 ave 135001 max 135001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135001 Ave neighs/atom = 1163.8 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 : 22409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22409 -19.722683 -19.722683 1.1930076 -1.0845459 1.5000411 3.1635276 -19.722683 0 22500 -19.72269 -19.72269 0.1523185 0.024712533 0.21867481 0.21356815 -19.72269 0 22600 -19.722691 -19.722691 0.0045055504 0.02321409 -0.03183611 0.022138671 -19.722691 0 22700 -19.722691 -19.722691 0.0095472458 0.019859045 -0.0058875973 0.014670289 -19.722691 0 22800 -19.722691 -19.722691 0.0064520128 0.0072400981 0.0048356234 0.0072803168 -19.722691 0 22900 -19.722691 -19.722691 0.00043853827 -0.0011122046 -0.00094920574 0.0033770251 -19.722691 0 23000 -19.722691 -19.722691 6.8759075e-06 1.0072611e-05 2.0464753e-05 -9.9096409e-06 -19.722691 0 23100 -19.722691 -19.722691 -1.4645083e-06 -1.7588617e-06 -1.9020409e-06 -7.3262238e-07 -19.722691 0 23120 -19.722691 -19.722691 1.2681444e-09 -1.6065674e-07 -1.0139764e-07 2.6585882e-07 -19.722691 0 Loop time of 10.8296 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7226833731 -19.7226905797 -19.7226905797 Force two-norm initial, final = 0.0155902 2.46685e-09 Force max component initial, final = 0.0132637 1.11465e-09 Final line search alpha, max atom move = 0.5 5.57326e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.616 | 10.616 | 10.616 | 0.0 | 98.03 Neigh | 0.0078671 | 0.0078671 | 0.0078671 | 0.0 | 0.07 Comm | 0.057341 | 0.057341 | 0.057341 | 0.0 | 0.53 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.00 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.01 Other | | 0.1478 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134985 ave 134985 max 134985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134985 Ave neighs/atom = 1163.66 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 : 23120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23120 -19.721708 -19.721708 1.1851023 -1.0178902 1.4469635 3.1262337 -19.721708 0 23200 -19.721715 -19.721715 -0.044585727 -0.0014143733 -0.085697756 -0.046645052 -19.721715 0 23300 -19.721715 -19.721715 -0.00051380233 0.020602564 -0.028222352 0.0060783812 -19.721715 0 23400 -19.721715 -19.721715 -0.0049023393 -0.0038491118 -0.0083683159 -0.0024895902 -19.721715 0 23500 -19.721715 -19.721715 -0.0005202707 0.0012330977 2.4814322e-07 -0.0027941579 -19.721715 0 23600 -19.721715 -19.721715 -0.00020147562 0.00050335228 -0.00072392159 -0.00038385756 -19.721715 0 23700 -19.721715 -19.721715 -5.0762589e-05 0.00027730877 -0.00015686296 -0.00027273358 -19.721715 0 23800 -19.721715 -19.721715 -7.3306347e-06 -1.5465817e-06 -9.9655771e-06 -1.0479745e-05 -19.721715 0 23900 -19.721715 -19.721715 -1.8907668e-05 -1.4458373e-05 -1.5725817e-05 -2.6538812e-05 -19.721715 0 24000 -19.721715 -19.721715 4.5361834e-06 3.4766845e-06 3.742431e-06 6.3894348e-06 -19.721715 0 24100 -19.721715 -19.721715 -8.5887271e-06 -6.9085747e-06 -7.2695758e-06 -1.1588031e-05 -19.721715 0 24174 -19.721715 -19.721715 1.5924694e-07 1.5906168e-07 1.6304321e-07 1.5563594e-07 -19.721715 0 Loop time of 15.9736 on 1 procs for 1054 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 = -19.7217078555 -19.7217147771 -19.7217147771 Force two-norm initial, final = 0.0152786 3.52173e-09 Force max component initial, final = 0.0131077 8.79728e-10 Final line search alpha, max atom move = 0.5 4.39864e-10 Iterations, force evaluations = 1054 2105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.661 | 15.661 | 15.661 | 0.0 | 98.04 Neigh | 0.007829 | 0.007829 | 0.007829 | 0.0 | 0.05 Comm | 0.084837 | 0.084837 | 0.084837 | 0.0 | 0.53 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.01 Other | | 0.2184 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134973 ave 134973 max 134973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134973 Ave neighs/atom = 1163.56 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 : 24174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24174 -19.720758 -19.720758 1.1549678 -0.9709256 1.3887207 3.0471084 -19.720758 0 24200 -19.720764 -19.720764 -0.13219868 -0.056361972 -0.1994196 -0.14081447 -19.720764 0 24300 -19.720765 -19.720765 0.0077247472 0.0085822676 0.0024732147 0.012118759 -19.720765 0 24400 -19.720765 -19.720765 -0.011881396 0.0035949396 -0.010701842 -0.028537286 -19.720765 0 24500 -19.720765 -19.720765 -0.00032391807 -0.0012803675 -0.00048799307 0.00079660633 -19.720765 0 24600 -19.720765 -19.720765 -0.00015263461 -0.00033927663 -0.00014837354 2.9746346e-05 -19.720765 0 24700 -19.720765 -19.720765 -1.3530907e-05 -1.5936977e-05 -1.2589232e-05 -1.2066514e-05 -19.720765 0 24800 -19.720765 -19.720765 -3.4580873e-08 -1.5631965e-08 -2.6852628e-08 -6.1258025e-08 -19.720765 0 24885 -19.720765 -19.720765 3.2434232e-10 3.3294039e-10 3.5464023e-10 2.8544635e-10 -19.720765 0 Loop time of 10.7931 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7207582107 -19.7207647875 -19.7207647875 Force two-norm initial, final = 0.0148321 4.89828e-12 Force max component initial, final = 0.0127764 1.48702e-12 Final line search alpha, max atom move = 0.5 7.43512e-13 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.579 | 10.579 | 10.579 | 0.0 | 98.02 Neigh | 0.0079429 | 0.0079429 | 0.0079429 | 0.0 | 0.07 Comm | 0.057759 | 0.057759 | 0.057759 | 0.0 | 0.54 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.01 Other | | 0.1476 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135004 ave 135004 max 135004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135004 Ave neighs/atom = 1163.83 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 : 24885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24885 -19.719837 -19.719837 1.136998 -0.89763278 1.3315032 2.9771237 -19.719837 0 24900 -19.719842 -19.719842 -0.21522063 -0.34496129 -0.19637685 -0.10432374 -19.719842 0 25000 -19.719843 -19.719843 -0.030585996 -0.0050188336 -0.07422725 -0.012511903 -19.719843 0 25100 -19.719843 -19.719843 -0.012260631 -0.023113397 0.009600983 -0.02326948 -19.719843 0 25200 -19.719843 -19.719843 0.0059512838 0.0063324537 0.013090586 -0.0015691884 -19.719843 0 25300 -19.719843 -19.719843 0.004204209 0.0084444063 0.0071101206 -0.0029419 -19.719843 0 25400 -19.719843 -19.719843 0.0021408787 0.0012341797 0.0013968717 0.0037915845 -19.719843 0 25500 -19.719843 -19.719843 1.1395606e-05 8.2912533e-06 8.9211303e-06 1.6974434e-05 -19.719843 0 25600 -19.719843 -19.719843 -2.4093088e-09 8.9907531e-08 -1.5124278e-07 5.4107327e-08 -19.719843 0 25601 -19.719843 -19.719843 -2.4093088e-09 8.9907531e-08 -1.5124278e-07 5.4107327e-08 -19.719843 0 Loop time of 10.8528 on 1 procs for 716 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 = -19.7198367911 -19.7198430202 -19.7198430202 Force two-norm initial, final = 0.014391 3.30006e-09 Force max component initial, final = 0.0124834 8.05602e-10 Final line search alpha, max atom move = 0.5 4.02801e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.638 | 10.638 | 10.638 | 0.0 | 98.02 Neigh | 0.0079932 | 0.0079932 | 0.0079932 | 0.0 | 0.07 Comm | 0.058006 | 0.058006 | 0.058006 | 0.0 | 0.53 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.01 Other | | 0.1482 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134972 ave 134972 max 134972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134972 Ave neighs/atom = 1163.55 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 : 25601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25601 -19.718946 -19.718946 1.1047826 -0.85001031 1.2813564 2.8830017 -19.718946 0 25700 -19.718952 -19.718952 0.0043448502 0.0031243918 0.0059087298 0.0040014289 -19.718952 0 25800 -19.718952 -19.718952 0.0004358358 0.00011617 0.00061111498 0.00058022241 -19.718952 0 25900 -19.718952 -19.718952 1.4737274e-05 3.406141e-05 -3.4423007e-06 1.3592712e-05 -19.718952 0 25947 -19.718952 -19.718952 -2.6578318e-05 -8.9104046e-05 3.6457587e-05 -2.7088494e-05 -19.718952 0 Loop time of 5.25898 on 1 procs for 346 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7189460222 -19.7189518643 -19.7189518643 Force two-norm initial, final = 0.0139026 4.28295e-07 Force max component initial, final = 0.0120891 3.7365e-07 Final line search alpha, max atom move = 1 3.7365e-07 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1505 | 5.1505 | 5.1505 | 0.0 | 97.94 Neigh | 0.0080013 | 0.0080013 | 0.0080013 | 0.0 | 0.15 Comm | 0.028314 | 0.028314 | 0.028314 | 0.0 | 0.54 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.00 Modify | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.01 Other | | 0.07176 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134980 ave 134980 max 134980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134980 Ave neighs/atom = 1163.62 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 : 25947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25947 -19.718088 -19.718088 1.0587814 -0.81717175 1.22163 2.771886 -19.718088 0 26000 -19.718093 -19.718093 -0.042844945 -0.13066309 -0.03884367 0.040971927 -19.718093 0 26100 -19.718093 -19.718093 -0.016560159 -0.019810467 -0.0045259981 -0.025344012 -19.718093 0 26200 -19.718093 -19.718093 -0.0060692314 -0.005273101 0.00031477406 -0.013249367 -19.718093 0 26300 -19.718093 -19.718093 5.7357332e-05 0.0054923185 -0.0039752108 -0.0013450357 -19.718093 0 26400 -19.718093 -19.718093 -0.0026197212 0.0063983217 -0.013305518 -0.00095196768 -19.718093 0 26500 -19.718093 -19.718093 5.1846275e-05 0.00021113324 -6.7369114e-05 1.1774702e-05 -19.718093 0 26600 -19.718093 -19.718093 -3.7697277e-05 2.4432794e-05 -4.1905423e-05 -9.5619203e-05 -19.718093 0 26658 -19.718093 -19.718093 6.3178645e-09 -2.2568597e-06 7.1932065e-07 1.5564926e-06 -19.718093 0 Loop time of 10.7747 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7180875988 -19.7180930384 -19.7180930384 Force two-norm initial, final = 0.0133519 1.48983e-08 Force max component initial, final = 0.0116235 9.46422e-09 Final line search alpha, max atom move = 0.5 4.73211e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.561 | 10.561 | 10.561 | 0.0 | 98.02 Neigh | 0.0079689 | 0.0079689 | 0.0079689 | 0.0 | 0.07 Comm | 0.057476 | 0.057476 | 0.057476 | 0.0 | 0.53 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.00 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.01 Other | | 0.1473 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134996 ave 134996 max 134996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134996 Ave neighs/atom = 1163.76 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 : 26658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26658 -19.717263 -19.717263 1.0029755 -0.79934492 1.1508717 2.6573997 -19.717263 0 26700 -19.717268 -19.717268 0.066289775 -0.10141484 0.10705663 0.19322754 -19.717268 0 26800 -19.717268 -19.717268 0.017256019 0.00054053905 0.037127011 0.014100509 -19.717268 0 26900 -19.717268 -19.717268 0.0025950995 0.0059361632 0.0011419186 0.00070721675 -19.717268 0 27000 -19.717268 -19.717268 0.0017240501 0.0037433288 -0.0010209223 0.0024497437 -19.717268 0 27098 -19.717268 -19.717268 -0.00015170593 3.0117046e-05 -0.00049571387 1.0479039e-05 -19.717268 0 Loop time of 6.67606 on 1 procs for 440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7172632906 -19.7172683204 -19.7172683204 Force two-norm initial, final = 0.012787 2.18911e-06 Force max component initial, final = 0.0111438 2.07881e-06 Final line search alpha, max atom move = 1 2.07881e-06 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5407 | 6.5407 | 6.5407 | 0.0 | 97.97 Neigh | 0.0078669 | 0.0078669 | 0.0078669 | 0.0 | 0.12 Comm | 0.035629 | 0.035629 | 0.035629 | 0.0 | 0.53 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.01 Other | | 0.09136 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134996 ave 134996 max 134996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134996 Ave neighs/atom = 1163.76 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 : 27098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27098 -19.716475 -19.716475 0.96390156 -0.74391051 1.0903652 2.54525 -19.716475 0 27100 -19.716475 -19.716475 -0.043934707 0.15814852 0.048846054 -0.3387987 -19.716475 0 27200 -19.716479 -19.716479 -0.050906487 -0.081457951 -0.068483283 -0.0027782273 -19.716479 0 27300 -19.716479 -19.716479 0.0043541038 0.01693538 0.0045428144 -0.0084158831 -19.716479 0 27400 -19.716479 -19.716479 0.00088177564 -0.00045279034 -0.0038711513 0.0069692686 -19.716479 0 27500 -19.716479 -19.716479 -0.013806305 -0.010236912 -0.019692676 -0.011489327 -19.716479 0 27600 -19.716479 -19.716479 0.00029353507 0.00047639089 0.00030119098 0.00010302334 -19.716479 0 27700 -19.716479 -19.716479 -0.00086593301 -0.0018221418 -0.00067906484 -9.6592365e-05 -19.716479 0 27800 -19.716479 -19.716479 3.334769e-06 8.7955692e-07 8.7421791e-06 3.8257106e-07 -19.716479 0 27900 -19.716479 -19.716479 -1.6924566e-05 -3.5031735e-05 -3.1263494e-05 1.5521531e-05 -19.716479 0 27907 -19.716479 -19.716479 -1.2579124e-06 -8.0715085e-06 -7.7393975e-06 1.2037169e-05 -19.716479 0 Loop time of 12.2426 on 1 procs for 809 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7164746458 -19.7164792702 -19.7164792702 Force two-norm initial, final = 0.0122057 7.05774e-08 Force max component initial, final = 0.0106738 5.04788e-08 Final line search alpha, max atom move = 1 5.04788e-08 Iterations, force evaluations = 809 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.001 | 12.001 | 12.001 | 0.0 | 98.02 Neigh | 0.0079827 | 0.0079827 | 0.0079827 | 0.0 | 0.07 Comm | 0.065368 | 0.065368 | 0.065368 | 0.0 | 0.53 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.01 Other | | 0.1678 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134996 ave 134996 max 134996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134996 Ave neighs/atom = 1163.76 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 : 27907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27907 -19.715723 -19.715723 0.91948413 -0.699949 1.0305928 2.4278086 -19.715723 0 28000 -19.715727 -19.715727 -0.062782705 -0.077266613 -0.12253743 0.011455926 -19.715727 0 28100 -19.715727 -19.715727 -0.0027664054 -0.0075778213 -0.0011620991 0.00044070436 -19.715727 0 28200 -19.715727 -19.715727 -0.002626958 -0.012307891 0.0070357135 -0.0026086966 -19.715727 0 28300 -19.715727 -19.715727 -0.00062224936 -0.0011795417 -0.00017183374 -0.00051537259 -19.715727 0 28326 -19.715727 -19.715727 -0.00016017216 7.5678187e-05 -0.00029226506 -0.00026392959 -19.715727 0 Loop time of 6.35397 on 1 procs for 419 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7157230627 -19.7157272863 -19.7157272863 Force two-norm initial, final = 0.0116183 2.24675e-06 Force max component initial, final = 0.0101815 1.2257e-06 Final line search alpha, max atom move = 1 1.2257e-06 Iterations, force evaluations = 419 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2242 | 6.2242 | 6.2242 | 0.0 | 97.96 Neigh | 0.0079799 | 0.0079799 | 0.0079799 | 0.0 | 0.13 Comm | 0.034148 | 0.034148 | 0.034148 | 0.0 | 0.54 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.00 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.01 Other | | 0.08717 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134996 ave 134996 max 134996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134996 Ave neighs/atom = 1163.76 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 : 28326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28326 -19.71501 -19.71501 0.87305548 -0.65631109 0.96994136 2.3055362 -19.71501 0 28400 -19.715014 -19.715014 0.029644394 0.025772354 0.031035801 0.032125028 -19.715014 0 28500 -19.715014 -19.715014 0.00048321295 -0.002784987 0.0056256856 -0.0013910597 -19.715014 0 28600 -19.715014 -19.715014 -0.00047614655 -0.00048628194 -0.00083215292 -0.0001100048 -19.715014 0 28700 -19.715014 -19.715014 6.1319261e-05 0.00032582103 0.00037204617 -0.00051390942 -19.715014 0 28800 -19.715014 -19.715014 7.5481242e-05 0.00015589617 0.00010202303 -3.1475479e-05 -19.715014 0 28900 -19.715014 -19.715014 0.00014069493 0.00013303678 0.00017192336 0.00011712466 -19.715014 0 29000 -19.715014 -19.715014 5.567046e-05 1.5732566e-05 2.4708552e-05 0.00012657026 -19.715014 0 29100 -19.715014 -19.715014 1.2819918e-05 2.0881475e-05 1.6908055e-05 6.7022264e-07 -19.715014 0 29200 -19.715014 -19.715014 -1.1406102e-08 4.6679499e-08 -2.5954447e-08 -5.4943357e-08 -19.715014 0 29237 -19.715014 -19.715014 2.636177e-10 7.2568394e-10 3.9670223e-10 -3.3153307e-10 -19.715014 0 Loop time of 13.804 on 1 procs for 911 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7150098385 -19.7150136657 -19.7150136657 Force two-norm initial, final = 0.0110117 5.38259e-12 Force max component initial, final = 0.00966901 3.0435e-12 Final line search alpha, max atom move = 0.5 1.52175e-12 Iterations, force evaluations = 911 1819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.533 | 13.533 | 13.533 | 0.0 | 98.03 Neigh | 0.0080061 | 0.0080061 | 0.0080061 | 0.0 | 0.06 Comm | 0.073664 | 0.073664 | 0.073664 | 0.0 | 0.53 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.01 Other | | 0.1888 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134958 ave 134958 max 134958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134958 Ave neighs/atom = 1163.43 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 : 29237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29237 -19.714336 -19.714336 0.82919975 -0.60305548 0.91069331 2.1799614 -19.714336 0 29300 -19.714339 -19.714339 0.018561958 0.098633178 -0.074212061 0.031264758 -19.714339 0 29400 -19.71434 -19.71434 0.003296835 0.02170645 0.016671244 -0.028487189 -19.71434 0 29500 -19.71434 -19.71434 0.0062060166 0.0069426447 -0.0013614019 0.013036807 -19.71434 0 29600 -19.71434 -19.71434 -0.00020935198 -0.0001220955 -0.0022718908 0.0017659303 -19.71434 0 29700 -19.71434 -19.71434 0.00044738248 0.00060411064 0.00032128644 0.00041675037 -19.71434 0 29800 -19.71434 -19.71434 -7.2967312e-05 -1.0981072e-05 4.7879166e-05 -0.00025580003 -19.71434 0 29900 -19.71434 -19.71434 -1.0955057e-05 -2.6278409e-05 -9.0593493e-06 2.4725864e-06 -19.71434 0 29943 -19.71434 -19.71434 -1.20334e-10 -4.3248462e-08 1.801248e-07 -1.3723734e-07 -19.71434 0 Loop time of 10.7082 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7143361349 -19.7143395738 -19.7143395738 Force two-norm initial, final = 0.010385 2.51741e-08 Force max component initial, final = 0.0091426 5.20537e-09 Final line search alpha, max atom move = 0.5 2.60268e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.496 | 10.496 | 10.496 | 0.0 | 98.02 Neigh | 0.0080061 | 0.0080061 | 0.0080061 | 0.0 | 0.07 Comm | 0.056879 | 0.056879 | 0.056879 | 0.0 | 0.53 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.01 Other | | 0.1466 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134926 ave 134926 max 134926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134926 Ave neighs/atom = 1163.16 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 : 29943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29943 -19.713703 -19.713703 0.77619782 -0.57059564 0.84934077 2.0498483 -19.713703 0 30000 -19.713706 -19.713706 0.042976203 0.041508905 -0.10845499 0.19587469 -19.713706 0 30100 -19.713706 -19.713706 0.001469932 0.0024022242 0.0051688873 -0.0031613155 -19.713706 0 30200 -19.713706 -19.713706 0.002193331 0.0042128475 -0.0077428774 0.010110023 -19.713706 0 30300 -19.713706 -19.713706 3.7231554e-05 -0.0010765756 0.0011128178 7.5452515e-05 -19.713706 0 30332 -19.713706 -19.713706 -1.3541549e-05 8.9683109e-06 -2.0553765e-05 -2.9039193e-05 -19.713706 0 Loop time of 5.90381 on 1 procs for 389 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 = -19.7137030391 -19.7137061009 -19.7137061009 Force two-norm initial, final = 0.00975918 7.40862e-07 Force max component initial, final = 0.00859712 1.91961e-07 Final line search alpha, max atom move = 0.5 9.59803e-08 Iterations, force evaluations = 389 777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7834 | 5.7834 | 5.7834 | 0.0 | 97.96 Neigh | 0.0078621 | 0.0078621 | 0.0078621 | 0.0 | 0.13 Comm | 0.03148 | 0.03148 | 0.03148 | 0.0 | 0.53 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.01 Other | | 0.08065 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134925 ave 134925 max 134925 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134925 Ave neighs/atom = 1163.15 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 : 30332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30332 -19.713112 -19.713112 0.71434352 -0.54771639 0.78142 1.909327 -19.713112 0 30400 -19.713114 -19.713114 -0.047570682 -0.076667692 -0.17407391 0.10802956 -19.713114 0 30500 -19.713114 -19.713114 -0.013588077 0.0053537823 0.0041429535 -0.050260967 -19.713114 0 30600 -19.713114 -19.713114 0.00034861284 0.0053525714 -0.0053863408 0.0010796079 -19.713114 0 30687 -19.713114 -19.713114 -2.2312038e-08 -3.5260361e-07 -1.3026e-07 4.1592749e-07 -19.713114 0 Loop time of 5.394 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7131115178 -19.7131142131 -19.7131142131 Force two-norm initial, final = 0.00909471 1.50506e-07 Force max component initial, final = 0.00800795 3.78236e-08 Final line search alpha, max atom move = 0.5 1.89118e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2833 | 5.2833 | 5.2833 | 0.0 | 97.95 Neigh | 0.007844 | 0.007844 | 0.007844 | 0.0 | 0.15 Comm | 0.028781 | 0.028781 | 0.028781 | 0.0 | 0.53 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Other | | 0.07373 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134901 ave 134901 max 134901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134901 Ave neighs/atom = 1162.94 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 : 30687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30687 -19.712562 -19.712562 0.67038691 -0.4973715 0.72832964 1.7802026 -19.712562 0 30700 -19.712564 -19.712564 -0.0084764884 0.010815423 -0.012157966 -0.024086923 -19.712564 0 30800 -19.712565 -19.712565 -0.0064804619 0.0060174021 -0.036010804 0.010552016 -19.712565 0 30900 -19.712565 -19.712565 0.012913984 0.018621268 0.0069316126 0.013189072 -19.712565 0 30986 -19.712565 -19.712565 -0.00022562238 0.0005116992 -0.00051119602 -0.00067737033 -19.712565 0 Loop time of 4.53771 on 1 procs for 299 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7125623439 -19.7125646995 -19.7125646995 Force two-norm initial, final = 0.00846602 4.2238e-06 Force max component initial, final = 0.00746654 2.84102e-06 Final line search alpha, max atom move = 1 2.84102e-06 Iterations, force evaluations = 299 597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4428 | 4.4428 | 4.4428 | 0.0 | 97.91 Neigh | 0.0078673 | 0.0078673 | 0.0078673 | 0.0 | 0.17 Comm | 0.024502 | 0.024502 | 0.024502 | 0.0 | 0.54 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Other | | 0.06223 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134893 ave 134893 max 134893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134893 Ave neighs/atom = 1162.87 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 : 30986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30986 -19.712056 -19.712056 0.61761399 -0.45182239 0.66397374 1.6406906 -19.712056 0 31000 -19.712058 -19.712058 0.17697536 0.20757475 0.085502356 0.23784896 -19.712058 0 31100 -19.712058 -19.712058 0.0031088763 0.0029406949 0.0016252159 0.004760718 -19.712058 0 31200 -19.712058 -19.712058 0.0057099256 -0.00024981867 -0.011535199 0.028914794 -19.712058 0 31300 -19.712058 -19.712058 0.0014231573 0.0018666802 -0.0011506136 0.0035534053 -19.712058 0 31400 -19.712058 -19.712058 9.2034509e-05 7.7620337e-05 0.00014337482 5.5108374e-05 -19.712058 0 31500 -19.712058 -19.712058 4.4761396e-05 -7.3581136e-05 6.2750552e-05 0.00014511477 -19.712058 0 31600 -19.712058 -19.712058 -4.9486801e-05 9.9392266e-05 -0.00013839386 -0.00010945881 -19.712058 0 31692 -19.712058 -19.712058 -1.8174816e-09 8.1036987e-08 1.0559208e-07 -1.9208151e-07 -19.712058 0 Loop time of 10.7008 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7120562755 -19.7120583063 -19.7120583063 Force two-norm initial, final = 0.00778676 2.3817e-08 Force max component initial, final = 0.00688153 4.90131e-09 Final line search alpha, max atom move = 0.5 2.45066e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.488 | 10.488 | 10.488 | 0.0 | 98.02 Neigh | 0.0077691 | 0.0077691 | 0.0077691 | 0.0 | 0.07 Comm | 0.057256 | 0.057256 | 0.057256 | 0.0 | 0.54 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.00 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.01 Other | | 0.1465 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134894 ave 134894 max 134894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134894 Ave neighs/atom = 1162.88 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 : 31692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31692 -19.711594 -19.711594 0.56822668 -0.40349642 0.60771959 1.5004569 -19.711594 0 31700 -19.711595 -19.711595 0.062583263 0.0659741 0.0065114243 0.11526427 -19.711595 0 31800 -19.711596 -19.711596 -0.0021282318 -0.0021351059 -0.00042401261 -0.0038255768 -19.711596 0 31900 -19.711596 -19.711596 0.0014422993 0.00032531198 0.0021017229 0.0018998632 -19.711596 0 32000 -19.711596 -19.711596 -0.00026566203 -0.00035313701 -0.00019733809 -0.00024651097 -19.711596 0 32100 -19.711596 -19.711596 -0.00030087486 -0.00049848108 -8.6055346e-05 -0.00031808816 -19.711596 0 32200 -19.711596 -19.711596 -6.7691934e-06 -1.9988091e-06 1.189789e-06 -1.949856e-05 -19.711596 0 32271 -19.711596 -19.711596 1.9187787e-09 3.1640498e-07 -1.505587e-07 -1.6008994e-07 -19.711596 0 Loop time of 8.7776 on 1 procs for 579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7115939212 -19.7115956495 -19.7115956495 Force two-norm initial, final = 0.00711426 1.62161e-09 Force max component initial, final = 0.00629346 1.32715e-09 Final line search alpha, max atom move = 1 1.32715e-09 Iterations, force evaluations = 579 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6012 | 8.6012 | 8.6012 | 0.0 | 97.99 Neigh | 0.0079947 | 0.0079947 | 0.0079947 | 0.0 | 0.09 Comm | 0.047132 | 0.047132 | 0.047132 | 0.0 | 0.54 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.01 Other | | 0.1206 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134926 ave 134926 max 134926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134926 Ave neighs/atom = 1163.16 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 : 32271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32271 -19.711176 -19.711176 0.51406791 -0.36245906 0.54748031 1.3571825 -19.711176 0 32300 -19.711177 -19.711177 0.013867234 0.031873692 -0.018778979 0.02850699 -19.711177 0 32400 -19.711177 -19.711177 0.015161022 0.038032745 0.0077582639 -0.00030794193 -19.711177 0 32500 -19.711177 -19.711177 -0.0015823005 0.0035551941 0.00096776308 -0.0092698588 -19.711177 0 32600 -19.711177 -19.711177 -0.0075633182 -0.010603077 -0.0048396723 -0.0072472052 -19.711177 0 32684 -19.711177 -19.711177 -0.00073812043 0.000151047 -0.00068997929 -0.001675429 -19.711177 0 Loop time of 6.26065 on 1 procs for 413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7111758266 -19.7111772754 -19.7111772754 Force two-norm initial, final = 0.00643177 7.88307e-06 Force max component initial, final = 0.00569261 7.02745e-06 Final line search alpha, max atom move = 1 7.02745e-06 Iterations, force evaluations = 413 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1372 | 6.1372 | 6.1372 | 0.0 | 98.03 Neigh | 0.003926 | 0.003926 | 0.003926 | 0.0 | 0.06 Comm | 0.033427 | 0.033427 | 0.033427 | 0.0 | 0.53 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.01 Other | | 0.08563 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134878 ave 134878 max 134878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134878 Ave neighs/atom = 1162.74 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32684 -19.710803 -19.710803 0.48498437 -0.30258863 0.51156317 1.2459786 -19.710803 0 32700 -19.710804 -19.710804 0.007472949 0.0047956479 0.0081188197 0.0095043793 -19.710804 0 32800 -19.710804 -19.710804 0.012565941 0.018516103 -0.0030701755 0.022251894 -19.710804 0 32900 -19.710804 -19.710804 0.001232159 0.0019591255 -0.001226725 0.0029640766 -19.710804 0 32947 -19.710804 -19.710804 3.2290314e-06 4.2705619e-05 -9.709136e-06 -2.3309389e-05 -19.710804 0 Loop time of 3.99626 on 1 procs for 263 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 = -19.7108025921 -19.7108037962 -19.7108037962 Force two-norm initial, final = 0.00588781 4.14791e-07 Force max component initial, final = 0.00522625 1.79132e-07 Final line search alpha, max atom move = 0.5 8.95658e-08 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9159 | 3.9159 | 3.9159 | 0.0 | 97.99 Neigh | 0.0040152 | 0.0040152 | 0.0040152 | 0.0 | 0.10 Comm | 0.021276 | 0.021276 | 0.021276 | 0.0 | 0.53 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.00 Modify | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Other | | 0.05472 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134838 ave 134838 max 134838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134838 Ave neighs/atom = 1162.4 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32947 -19.710475 -19.710475 0.42264471 -0.26711514 0.42223876 1.1128105 -19.710475 0 33000 -19.710476 -19.710476 -0.0042161564 0.0025618913 0.0006642952 -0.015874656 -19.710476 0 33100 -19.710476 -19.710476 -0.0012843044 0.0055096981 -0.0029452019 -0.0064174094 -19.710476 0 33200 -19.710476 -19.710476 -5.7819819e-06 3.0508496e-05 -5.5350191e-06 -4.2319423e-05 -19.710476 0 33300 -19.710476 -19.710476 5.8117196e-06 2.2952922e-05 2.3818405e-06 -7.8996036e-06 -19.710476 0 33301 -19.710476 -19.710476 -1.7731996e-09 -2.8487297e-08 2.7843165e-08 -4.6754667e-09 -19.710476 0 Loop time of 5.36075 on 1 procs for 354 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7104747478 -19.7104757395 -19.7104757395 Force two-norm initial, final = 0.00520601 3.33139e-08 Force max component initial, final = 0.00466774 8.40405e-09 Final line search alpha, max atom move = 1 8.40405e-09 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2585 | 5.2585 | 5.2585 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028287 | 0.028287 | 0.028287 | 0.0 | 0.53 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.00 Modify | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.01 Other | | 0.0735 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134830 ave 134830 max 134830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134830 Ave neighs/atom = 1162.33 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 : 33301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33301 -19.710193 -19.710193 0.35902526 -0.23564297 0.36702187 0.9456969 -19.710193 0 33400 -19.710194 -19.710194 0.012400446 0.033647727 0.012143119 -0.0085895085 -19.710194 0 33500 -19.710194 -19.710194 0.0018144011 0.0040757841 0.00051609993 0.00085131929 -19.710194 0 33600 -19.710194 -19.710194 8.9933404e-05 0.00012285283 5.7873813e-05 8.9073569e-05 -19.710194 0 33665 -19.710194 -19.710194 7.3721999e-08 -8.1309251e-07 4.4215246e-07 5.9210605e-07 -19.710194 0 Loop time of 5.48907 on 1 procs for 364 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 = -19.7101927471 -19.7101935162 -19.7101935162 Force two-norm initial, final = 0.00445096 9.30577e-09 Force max component initial, final = 0.00396682 3.41065e-09 Final line search alpha, max atom move = 0.5 1.70532e-09 Iterations, force evaluations = 364 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3845 | 5.3845 | 5.3845 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029069 | 0.029069 | 0.029069 | 0.0 | 0.53 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Other | | 0.07514 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134798 ave 134798 max 134798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134798 Ave neighs/atom = 1162.05 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 : 33665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33665 -19.709957 -19.709957 0.29135334 -0.20078357 0.30711379 0.76772981 -19.709957 0 33700 -19.709957 -19.709957 -0.0023473463 -0.0013577866 -0.0040679245 -0.0016163277 -19.709957 0 33800 -19.709957 -19.709957 -0.0037290938 -0.0036674531 -0.0040861255 -0.0034337027 -19.709957 0 33900 -19.709957 -19.709957 -0.0017267096 -0.0018822211 -0.0015468521 -0.0017510556 -19.709957 0 34000 -19.709957 -19.709957 -0.0012629887 -0.0017163322 -0.00061697419 -0.0014556597 -19.709957 0 34100 -19.709957 -19.709957 -0.00045411745 0.00014859011 -0.0011019458 -0.00040899669 -19.709957 0 34200 -19.709957 -19.709957 -0.00040843024 -0.00047597667 -0.00019726965 -0.0005520444 -19.709957 0 34300 -19.709957 -19.709957 -9.0971355e-05 -0.00019630831 -7.4919586e-05 -1.6861662e-06 -19.709957 0 34400 -19.709957 -19.709957 -0.00050924429 2.871892e-06 -0.0013308226 -0.00019978214 -19.709957 0 34500 -19.709957 -19.709957 5.327575e-05 2.4221053e-05 9.1214807e-05 4.4391389e-05 -19.709957 0 34536 -19.709957 -19.709957 1.1673343e-05 5.3733922e-05 -3.6289751e-05 1.757586e-05 -19.709957 0 Loop time of 13.1845 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7099565972 -19.7099571919 -19.7099571919 Force two-norm initial, final = 0.00364753 2.84239e-07 Force max component initial, final = 0.00322035 2.25397e-07 Final line search alpha, max atom move = 1 2.25397e-07 Iterations, force evaluations = 871 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.933 | 12.933 | 12.933 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069776 | 0.069776 | 0.069776 | 0.0 | 0.53 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.01 Other | | 0.1808 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134775 ave 134775 max 134775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134775 Ave neighs/atom = 1161.85 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 : 34536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34536 -19.709767 -19.709767 0.23095308 -0.16830781 0.24367823 0.61748882 -19.709767 0 34600 -19.709767 -19.709767 -0.00070451485 -0.0072652654 0.0064285486 -0.0012768278 -19.709767 0 34700 -19.709767 -19.709767 0.00099395089 0.003772652 0.001402574 -0.0021933733 -19.709767 0 34800 -19.709767 -19.709767 0.0014744843 0.0038721648 0.00049224571 5.9042468e-05 -19.709767 0 34900 -19.709767 -19.709767 -2.2619222e-05 -0.00013884577 4.6690746e-05 2.4297359e-05 -19.709767 0 35000 -19.709767 -19.709767 2.9426292e-05 6.4762724e-05 -0.0005993425 0.00062285866 -19.709767 0 35093 -19.709767 -19.709767 1.712934e-07 5.3970402e-07 -1.2269806e-08 -1.3554027e-08 -19.709767 0 Loop time of 8.46569 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7097665573 -19.7097670096 -19.7097670096 Force two-norm initial, final = 0.00294648 3.30175e-09 Force max component initial, final = 0.00259017 2.26391e-09 Final line search alpha, max atom move = 1 2.26391e-09 Iterations, force evaluations = 557 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3031 | 8.3031 | 8.3031 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045233 | 0.045233 | 0.045233 | 0.0 | 0.53 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.00 Modify | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.01 Other | | 0.1167 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 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 : 35093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35093 -19.709623 -19.709623 0.18543846 -0.10686818 0.18750986 0.47567371 -19.709623 0 35100 -19.709623 -19.709623 -0.020070326 -0.043375859 -0.026106722 0.009271602 -19.709623 0 35200 -19.709623 -19.709623 -0.00064508503 0.030308154 -0.010884163 -0.021359246 -19.709623 0 35300 -19.709623 -19.709623 -5.3211545e-05 -0.00043916804 -0.00019892679 0.0004784602 -19.709623 0 35400 -19.709623 -19.709623 -9.0970694e-05 0.00053644948 0.00050292919 -0.0013122907 -19.709623 0 35500 -19.709623 -19.709623 0.00027838271 0.00014236057 0.00014478274 0.00054800483 -19.709623 0 35600 -19.709623 -19.709623 4.9868388e-05 -1.2010641e-05 0.00014592315 1.5692655e-05 -19.709623 0 35700 -19.709623 -19.709623 -5.2536206e-06 0.00015586164 -0.00018731185 1.5689343e-05 -19.709623 0 35800 -19.709623 -19.709623 -9.5037351e-05 7.2744168e-05 -0.00023130431 -0.00012655191 -19.709623 0 35900 -19.709623 -19.709623 -1.2128644e-05 -3.0897614e-05 3.2058248e-07 -5.8089007e-06 -19.709623 0 36000 -19.709623 -19.709623 -5.5352614e-08 4.3833938e-08 -1.0644107e-07 -1.0345071e-07 -19.709623 0 36035 -19.709623 -19.709623 1.0320387e-08 1.0931738e-08 2.0294308e-08 -2.648849e-10 -19.709623 0 Loop time of 14.3585 on 1 procs for 942 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7096228257 -19.7096231696 -19.7096231696 Force two-norm initial, final = 0.00226391 1.33134e-10 Force max component initial, final = 0.00199531 8.51291e-11 Final line search alpha, max atom move = 1 8.51291e-11 Iterations, force evaluations = 942 1881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.086 | 14.086 | 14.086 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075797 | 0.075797 | 0.075797 | 0.0 | 0.53 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.01 Other | | 0.196 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 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 : 36035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36035 -19.709526 -19.709526 0.12077938 -0.081345254 0.12781973 0.31586367 -19.709526 0 36100 -19.709526 -19.709526 -0.0015405365 -0.0040579066 -0.0071005579 0.006536855 -19.709526 0 36200 -19.709526 -19.709526 -0.00069522952 0.0034426286 -0.0058277133 0.00029939618 -19.709526 0 36300 -19.709526 -19.709526 0.0052825195 0.0080213593 0.0029527914 0.0048734078 -19.709526 0 36400 -19.709526 -19.709526 0.0030377957 0.00073882661 0.0041947796 0.0041797809 -19.709526 0 36500 -19.709526 -19.709526 1.6050303e-05 2.7562554e-05 1.6394113e-05 4.1942435e-06 -19.709526 0 36600 -19.709526 -19.709526 1.1696892e-07 -1.4738064e-07 3.6919939e-08 4.6136745e-07 -19.709526 0 36700 -19.709526 -19.709526 3.3827954e-09 2.6635999e-09 9.9744364e-10 6.4873426e-09 -19.709526 0 36719 -19.709526 -19.709526 2.3012829e-09 -1.4659667e-09 3.7829419e-09 4.5868735e-09 -19.709526 0 Loop time of 10.4149 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7095256062 -19.709525866 -19.709525866 Force two-norm initial, final = 0.0015511 4.37742e-11 Force max component initial, final = 0.00132496 1.92407e-11 Final line search alpha, max atom move = 0.5 9.62035e-12 Iterations, force evaluations = 684 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.215 | 10.215 | 10.215 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055676 | 0.055676 | 0.055676 | 0.0 | 0.53 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.01 Other | | 0.1435 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134758 ave 134758 max 134758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134758 Ave neighs/atom = 1161.71 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 : 36719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36719 -19.709475 -19.709475 0.063629868 -0.041707035 0.068192936 0.1644037 -19.709475 0 36800 -19.709475 -19.709475 0.0024399791 0.0010382061 0.00014098325 0.0061407479 -19.709475 0 36900 -19.709475 -19.709475 0.00032908488 -9.0073278e-05 0.00036290983 0.00071441808 -19.709475 0 37000 -19.709475 -19.709475 6.3696785e-05 8.037041e-05 1.2526563e-06 0.00010946729 -19.709475 0 37100 -19.709475 -19.709475 -6.2463658e-06 -3.6690771e-06 -4.3203754e-06 -1.0749645e-05 -19.709475 0 37103 -19.709475 -19.709475 4.2087184e-06 1.4616481e-05 -9.2672321e-06 7.2769061e-06 -19.709475 0 Loop time of 5.84302 on 1 procs for 384 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7094749132 -19.7094751229 -19.7094751229 Force two-norm initial, final = 0.000886947 8.41919e-08 Force max component initial, final = 0.000689632 6.13126e-08 Final line search alpha, max atom move = 1 6.13126e-08 Iterations, force evaluations = 384 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7308 | 5.7308 | 5.7308 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031363 | 0.031363 | 0.031363 | 0.0 | 0.54 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.01 Other | | 0.08041 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 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 : 37103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37103 -19.709471 -19.709471 0.017802288 0.014016235 0.019268739 0.020121889 -19.709471 0 37200 -19.709471 -19.709471 0.00015647 0.00016446659 3.2684271e-05 0.00027225913 -19.709471 0 37300 -19.709471 -19.709471 -0.00073480971 0.00073988899 -0.0014524509 -0.0014918672 -19.709471 0 37356 -19.709471 -19.709471 -1.9657681e-05 -0.00036290108 0.00011332064 0.0001906074 -19.709471 0 Loop time of 3.83207 on 1 procs for 253 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7094708236 -19.7094710163 -19.7094710163 Force two-norm initial, final = 0.000445064 2.46081e-06 Force max component initial, final = 0.000155305 1.52228e-06 Final line search alpha, max atom move = 1 1.52228e-06 Iterations, force evaluations = 253 505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7589 | 3.7589 | 3.7589 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020379 | 0.020379 | 0.020379 | 0.0 | 0.53 Output | 6.5804e-05 | 6.5804e-05 | 6.5804e-05 | 0.0 | 0.00 Modify | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Other | | 0.05253 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 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 : 37356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37356 -19.709513 -19.709513 -0.058398232 0.022838424 -0.050870796 -0.14716232 -19.709513 0 37400 -19.709514 -19.709514 -0.00043420811 -0.0029200556 0.00047678804 0.0011406432 -19.709514 0 37500 -19.709514 -19.709514 -0.00020291239 -0.00079159739 0.00067543987 -0.00049257964 -19.709514 0 37600 -19.709514 -19.709514 -0.00057169252 -0.001313375 0.0036420688 -0.0040437713 -19.709514 0 37700 -19.709514 -19.709514 -9.7559496e-05 -0.00028770347 -0.00018323475 0.00017825973 -19.709514 0 37800 -19.709514 -19.709514 0.00036870271 -5.2973682e-06 0.00034122493 0.00077018057 -19.709514 0 37900 -19.709514 -19.709514 -9.588871e-05 4.8704199e-05 5.3630971e-05 -0.0003900013 -19.709514 0 38000 -19.709514 -19.709514 5.4481209e-06 -3.1092363e-05 -0.00013410189 0.00018153861 -19.709514 0 38062 -19.709514 -19.709514 -2.0133185e-07 -4.0142619e-07 9.0415855e-08 -2.929852e-07 -19.709514 0 Loop time of 10.6888 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7095134519 -19.7095136558 -19.7095136558 Force two-norm initial, final = 0.000792642 1.33615e-07 Force max component initial, final = 0.00061731 3.18151e-08 Final line search alpha, max atom move = 0.5 1.59076e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.485 | 10.485 | 10.485 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056673 | 0.056673 | 0.056673 | 0.0 | 0.53 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.01 Other | | 0.1465 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134758 ave 134758 max 134758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134758 Ave neighs/atom = 1161.71 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 : 38062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38062 -19.709603 -19.709603 -0.10788732 0.07685922 -0.11048529 -0.29003589 -19.709603 0 38100 -19.709603 -19.709603 -0.001527254 0.0044417991 -0.0085739344 -0.00044962684 -19.709603 0 38200 -19.709603 -19.709603 -0.00038806253 0.0063028292 0.0038289672 -0.011295984 -19.709603 0 38300 -19.709603 -19.709603 -0.012466204 -0.016267931 -0.019193727 -0.0019369547 -19.709603 0 38400 -19.709603 -19.709603 0.00021911962 0.00011902613 0.00017630232 0.00036203039 -19.709603 0 38420 -19.709603 -19.709603 1.8504651e-07 -2.4822151e-06 -3.5236426e-06 6.5609972e-06 -19.709603 0 Loop time of 5.42649 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7096026614 -19.7096029084 -19.7096029084 Force two-norm initial, final = 0.00142526 2.19195e-07 Force max component initial, final = 0.00121663 4.63914e-08 Final line search alpha, max atom move = 0.5 2.31957e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3227 | 5.3227 | 5.3227 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028961 | 0.028961 | 0.028961 | 0.0 | 0.53 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00 Modify | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.01 Other | | 0.07438 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134798 ave 134798 max 134798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134798 Ave neighs/atom = 1162.05 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 : 38420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38420 -19.709738 -19.709738 -0.14587319 0.13783127 -0.16799215 -0.40745868 -19.709738 0 38500 -19.709739 -19.709739 -0.004812578 -0.0093213396 0.014285645 -0.01940204 -19.709739 0 38600 -19.709739 -19.709739 0.00014811966 0.0018731428 -0.0001915275 -0.0012372564 -19.709739 0 38700 -19.709739 -19.709739 3.730619e-05 1.9055351e-05 0.00017600586 -8.3142645e-05 -19.709739 0 38800 -19.709739 -19.709739 2.0848701e-07 1.9615141e-07 6.5813943e-07 -2.2882982e-07 -19.709739 0 38900 -19.709739 -19.709739 -2.2649282e-09 -5.5565459e-09 6.2868991e-09 -7.5251379e-09 -19.709739 0 38915 -19.709739 -19.709739 7.9386079e-09 6.7260261e-09 5.4878229e-09 1.1601975e-08 -19.709739 0 Loop time of 7.48939 on 1 procs for 495 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7097383836 -19.7097386962 -19.7097386962 Force two-norm initial, final = 0.00201319 8.00676e-11 Force max component initial, final = 0.00170918 4.86673e-11 Final line search alpha, max atom move = 1 4.86673e-11 Iterations, force evaluations = 495 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3462 | 7.3462 | 7.3462 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03973 | 0.03973 | 0.03973 | 0.0 | 0.53 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.01 Other | | 0.1029 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 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 : 38915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38915 -19.709921 -19.709921 -0.21775033 0.16349595 -0.22586362 -0.59088332 -19.709921 0 39000 -19.709921 -19.709921 -0.040748735 -0.0105227 -0.026140518 -0.085582985 -19.709921 0 39100 -19.709921 -19.709921 -0.020186272 -0.038824777 -0.020581407 -0.0011526315 -19.709921 0 39200 -19.709921 -19.709921 -0.0041641728 -0.00036049688 -0.012042044 -8.9977465e-05 -19.709921 0 39300 -19.709921 -19.709921 -0.0018725193 0.0051341666 -0.0063284013 -0.0044233234 -19.709921 0 39400 -19.709921 -19.709921 -0.00031487078 -0.0021122706 -0.0015030751 0.0026707334 -19.709921 0 39452 -19.709921 -19.709921 -0.002013759 -0.00094364313 -0.0033740718 -0.0017235621 -19.709921 0 Loop time of 8.12872 on 1 procs for 537 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7099205159 -19.7099209427 -19.7099209427 Force two-norm initial, final = 0.00281286 1.67173e-05 Force max component initial, final = 0.00247859 1.41532e-05 Final line search alpha, max atom move = 1 1.41532e-05 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9736 | 7.9736 | 7.9736 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043042 | 0.043042 | 0.043042 | 0.0 | 0.53 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.00 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.01 Other | | 0.1114 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134782 ave 134782 max 134782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134782 Ave neighs/atom = 1161.91 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 : 39452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39452 -19.710149 -19.710149 -0.25722092 0.22096139 -0.26974274 -0.7228814 -19.710149 0 39500 -19.710149 -19.710149 0.00033255812 -0.03137037 0.05258016 -0.020212116 -19.710149 0 39600 -19.710149 -19.710149 0.00096398903 0.0075415329 -4.9823132e-05 -0.0045997427 -19.710149 0 39700 -19.710149 -19.710149 0.0002863642 0.00010923071 0.00034256403 0.00040729786 -19.710149 0 39800 -19.710149 -19.710149 1.2356673e-06 -3.4683417e-06 6.2558792e-06 9.1946429e-07 -19.710149 0 39817 -19.710149 -19.710149 9.3723393e-08 1.2418756e-08 -3.9970106e-08 3.0872153e-07 -19.710149 0 Loop time of 5.51522 on 1 procs for 365 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 = -19.7101488577 -19.7101494215 -19.7101494215 Force two-norm initial, final = 0.00344408 5.00045e-09 Force max component initial, final = 0.00303226 1.29499e-09 Final line search alpha, max atom move = 0.5 6.47497e-10 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.41 | 5.41 | 5.41 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02925 | 0.02925 | 0.02925 | 0.0 | 0.53 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.01 Other | | 0.07551 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134829 ave 134829 max 134829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134829 Ave neighs/atom = 1162.32 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 : 39817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39817 -19.710423 -19.710423 -0.33402109 0.23533259 -0.34845147 -0.8889444 -19.710423 0 39900 -19.710424 -19.710424 0.0022657352 0.0025477051 0.00035353103 0.0038959695 -19.710424 0 40000 -19.710424 -19.710424 -0.0052355708 -0.0023434541 -0.019845653 0.0064823944 -19.710424 0 40100 -19.710424 -19.710424 0.0002049 -0.00069326967 0.00064992634 0.00065804333 -19.710424 0 40155 -19.710424 -19.710424 2.5197302e-05 -1.8441693e-05 1.6288197e-05 7.7745402e-05 -19.710424 0 Loop time of 5.11524 on 1 procs for 338 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7104232514 -19.7104239797 -19.7104239797 Force two-norm initial, final = 0.00420692 4.8281e-07 Force max component initial, final = 0.00372882 3.26116e-07 Final line search alpha, max atom move = 1 3.26116e-07 Iterations, force evaluations = 338 675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0176 | 5.0176 | 5.0176 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027191 | 0.027191 | 0.027191 | 0.0 | 0.53 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Other | | 0.07012 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134877 ave 134877 max 134877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134877 Ave neighs/atom = 1162.73 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 : 40155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40155 -19.710743 -19.710743 -0.38954819 0.27520789 -0.40788351 -1.0359689 -19.710743 0 40200 -19.710744 -19.710744 -0.022468825 -0.0033750684 0.048843845 -0.11287525 -19.710744 0 40300 -19.710744 -19.710744 0.0014934229 -0.051365885 0.0098168402 0.046029313 -19.710744 0 40400 -19.710744 -19.710744 0.00016592758 0.0085010383 0.0092942022 -0.017297458 -19.710744 0 40500 -19.710744 -19.710744 0.0025129183 0.0013146417 -0.00045803719 0.0066821503 -19.710744 0 40600 -19.710744 -19.710744 0.0026439821 0.0027622874 0.0035024365 0.0016672224 -19.710744 0 40691 -19.710744 -19.710744 -0.00086095448 -0.00084592483 -0.00030617284 -0.0014307658 -19.710744 0 Loop time of 8.11505 on 1 procs for 536 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7107432482 -19.7107441701 -19.7107441701 Force two-norm initial, final = 0.00489983 7.13225e-06 Force max component initial, final = 0.00434549 6.00153e-06 Final line search alpha, max atom move = 1 6.00153e-06 Iterations, force evaluations = 536 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9599 | 7.9599 | 7.9599 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043415 | 0.043415 | 0.043415 | 0.0 | 0.53 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.01 Other | | 0.1111 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134876 ave 134876 max 134876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134876 Ave neighs/atom = 1162.72 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 : 40691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40691 -19.711109 -19.711109 -0.45687645 0.2949626 -0.47511596 -1.190476 -19.711109 0 40700 -19.711109 -19.711109 -0.12132523 -0.093554933 -0.032213281 -0.23820748 -19.711109 0 40800 -19.71111 -19.71111 -0.085734466 -0.11379368 -0.085359281 -0.058050434 -19.71111 0 40900 -19.71111 -19.71111 -0.0072022607 -0.0099528802 -0.033500591 0.021846689 -19.71111 0 41000 -19.71111 -19.71111 0.0054273456 0.0039106525 0.0068630663 0.0055083182 -19.71111 0 41100 -19.71111 -19.71111 0.0037591237 0.0053529083 0.002318819 0.0036056438 -19.71111 0 41200 -19.71111 -19.71111 -0.00051640287 0.0012060768 -0.00027787563 -0.0024774097 -19.71111 0 41300 -19.71111 -19.71111 -0.0020772547 -0.0024704209 -0.0014199247 -0.0023414184 -19.71111 0 41400 -19.71111 -19.71111 -0.0012251891 0.0065962399 -0.0027761189 -0.0074956883 -19.71111 0 41500 -19.71111 -19.71111 -0.00014987204 0.00038532586 -0.00033338478 -0.00050155721 -19.71111 0 41600 -19.71111 -19.71111 2.6447509e-07 1.9524845e-06 -2.1549285e-07 -9.4356635e-07 -19.71111 0 41700 -19.71111 -19.71111 3.6141768e-07 2.9927134e-06 -1.9294065e-07 -1.7155197e-06 -19.71111 0 41748 -19.71111 -19.71111 2.6026351e-10 -2.2035337e-09 4.1030628e-09 -1.1187385e-09 -19.71111 0 Loop time of 15.9984 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7111085993 -19.7111097445 -19.7111097445 Force two-norm initial, final = 0.0056135 4.09287e-10 Force max component initial, final = 0.00499354 9.15063e-11 Final line search alpha, max atom move = 0.5 4.57532e-11 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.689 | 15.689 | 15.689 | 0.0 | 98.07 Neigh | 0.0038769 | 0.0038769 | 0.0038769 | 0.0 | 0.02 Comm | 0.085183 | 0.085183 | 0.085183 | 0.0 | 0.53 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.01 Other | | 0.2191 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134883 ave 134883 max 134883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134883 Ave neighs/atom = 1162.78 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41748 -19.711519 -19.711519 -0.49149641 0.35997035 -0.51087793 -1.3235816 -19.711519 0 41800 -19.71152 -19.71152 0.043429624 0.11316477 0.046531628 -0.029407521 -19.71152 0 41900 -19.71152 -19.71152 0.066578663 0.030755413 0.077755574 0.091225 -19.71152 0 42000 -19.71152 -19.71152 0.011274117 0.023513699 0.0088268917 0.0014817599 -19.71152 0 42100 -19.71152 -19.71152 0.0044132127 0.0040527791 0.0080940887 0.0010927704 -19.71152 0 42200 -19.71152 -19.71152 -0.00050070152 -0.00039062998 -0.00018548861 -0.00092598597 -19.71152 0 42300 -19.71152 -19.71152 0.00049154299 0.00028802444 0.00071122132 0.0004753832 -19.71152 0 42350 -19.71152 -19.71152 1.9433315e-05 -0.00013423924 5.2804622e-05 0.00013973456 -19.71152 0 Loop time of 9.11642 on 1 procs for 602 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7115188291 -19.7115202176 -19.7115202176 Force two-norm initial, final = 0.00624484 8.91061e-07 Force max component initial, final = 0.00555178 5.8612e-07 Final line search alpha, max atom move = 1 5.8612e-07 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9381 | 8.9381 | 8.9381 | 0.0 | 98.04 Neigh | 0.0039809 | 0.0039809 | 0.0039809 | 0.0 | 0.04 Comm | 0.048744 | 0.048744 | 0.048744 | 0.0 | 0.53 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.00 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.01 Other | | 0.1249 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134867 ave 134867 max 134867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134867 Ave neighs/atom = 1162.65 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42350 -19.711973 -19.711973 -0.54142701 0.42221729 -0.58605085 -1.4604475 -19.711973 0 42400 -19.711975 -19.711975 -0.021165231 -0.049905032 -0.02461405 0.01102339 -19.711975 0 42500 -19.711975 -19.711975 -0.013229274 -0.024474713 -0.029491875 0.014278768 -19.711975 0 42600 -19.711975 -19.711975 0.0099044115 0.0099913772 0.024071428 -0.0043495702 -19.711975 0 42700 -19.711975 -19.711975 -0.0027210029 -0.003366584 -0.0081328231 0.0033363984 -19.711975 0 42800 -19.711975 -19.711975 3.3160245e-05 0.00029383143 0.00027280716 -0.00046715785 -19.711975 0 42900 -19.711975 -19.711975 -5.3846002e-05 1.2873576e-05 -1.9103226e-05 -0.00015530836 -19.711975 0 43000 -19.711975 -19.711975 -0.00011449871 -9.2903432e-05 -9.2717117e-05 -0.00015787558 -19.711975 0 43056 -19.711975 -19.711975 -6.8305549e-09 3.9553935e-07 -5.1814491e-07 1.0211389e-07 -19.711975 0 Loop time of 10.6879 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7119734792 -19.7119751378 -19.7119751378 Force two-norm initial, final = 0.00694718 7.66456e-08 Force max component initial, final = 0.00612578 1.91872e-08 Final line search alpha, max atom move = 0.5 9.5936e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.48 | 10.48 | 10.48 | 0.0 | 98.05 Neigh | 0.00388 | 0.00388 | 0.00388 | 0.0 | 0.04 Comm | 0.057101 | 0.057101 | 0.057101 | 0.0 | 0.53 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.00 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.01 Other | | 0.1465 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134851 ave 134851 max 134851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134851 Ave neighs/atom = 1162.51 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43056 -19.712472 -19.712472 -0.59443819 0.46358915 -0.64152969 -1.605374 -19.712472 0 43100 -19.712474 -19.712474 -0.065429298 -0.056646154 -0.074493037 -0.065148704 -19.712474 0 43200 -19.712474 -19.712474 0.033191729 0.016077749 0.078465774 0.0050316632 -19.712474 0 43300 -19.712474 -19.712474 -0.0057990501 -0.041287536 0.011356885 0.012533501 -19.712474 0 43400 -19.712474 -19.712474 -0.0046533406 0.0044727417 0.0092984661 -0.02773123 -19.712474 0 43500 -19.712474 -19.712474 0.012957382 0.013024628 0.0060758086 0.01977171 -19.712474 0 43600 -19.712474 -19.712474 -0.00088736443 -0.001409331 -0.0015954093 0.00034264695 -19.712474 0 43700 -19.712474 -19.712474 -3.0158495e-08 -1.5996205e-05 3.9643729e-05 -2.3738e-05 -19.712474 0 43765 -19.712474 -19.712474 6.5090697e-08 -9.4426948e-06 1.0922054e-05 -1.2840874e-06 -19.712474 0 Loop time of 10.7257 on 1 procs for 709 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 = -19.7124721 -19.7124740583 -19.7124740583 Force two-norm initial, final = 0.00762888 9.32851e-08 Force max component initial, final = 0.00673356 4.58107e-08 Final line search alpha, max atom move = 0.5 2.29054e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.517 | 10.517 | 10.517 | 0.0 | 98.05 Neigh | 0.004029 | 0.004029 | 0.004029 | 0.0 | 0.04 Comm | 0.057117 | 0.057117 | 0.057117 | 0.0 | 0.53 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.00 Modify | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.01 Other | | 0.1472 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134850 ave 134850 max 134850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134850 Ave neighs/atom = 1162.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43765 -19.713014 -19.713014 -0.65408848 0.48806071 -0.70525652 -1.7450696 -19.713014 0 43800 -19.713016 -19.713016 -0.099033996 -0.26297881 0.0065574135 -0.040680589 -19.713016 0 43900 -19.713016 -19.713016 -0.026504549 -0.016820715 -0.012297364 -0.050395568 -19.713016 0 44000 -19.713016 -19.713016 -0.011532403 -0.0071497198 -0.01381327 -0.013634221 -19.713016 0 44100 -19.713016 -19.713016 -0.002374757 -0.0010708653 -0.0033801298 -0.002673276 -19.713016 0 44200 -19.713016 -19.713016 0.0012276628 -0.0010644091 0.0036766203 0.0010707772 -19.713016 0 44300 -19.713016 -19.713016 -0.00013653084 -0.0009684101 0.00014844881 0.00041036876 -19.713016 0 44400 -19.713016 -19.713016 -0.00026957612 -0.0003293851 -0.00024717231 -0.00023217094 -19.713016 0 44469 -19.713016 -19.713016 -7.2728382e-07 -3.1199179e-06 2.3105394e-06 -1.372473e-06 -19.713016 0 Loop time of 10.6856 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7130140069 -19.713016286 -19.713016286 Force two-norm initial, final = 0.00828559 4.18733e-08 Force max component initial, final = 0.00731938 1.30856e-08 Final line search alpha, max atom move = 0.5 6.54279e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.477 | 10.477 | 10.477 | 0.0 | 98.05 Neigh | 0.003933 | 0.003933 | 0.003933 | 0.0 | 0.04 Comm | 0.057183 | 0.057183 | 0.057183 | 0.0 | 0.54 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.01 Other | | 0.1465 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134850 ave 134850 max 134850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134850 Ave neighs/atom = 1162.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44469 -19.713598 -19.713598 -0.71461291 0.50477891 -0.76482289 -1.8837947 -19.713598 0 44500 -19.713601 -19.713601 0.016633174 -0.036617886 0.00093233052 0.085585078 -19.713601 0 44600 -19.713601 -19.713601 0.0020603654 0.0023934587 0.0015344743 0.0022531634 -19.713601 0 44700 -19.713601 -19.713601 3.3942843e-06 4.4557287e-06 1.6948073e-06 4.0323168e-06 -19.713601 0 44800 -19.713601 -19.713601 1.5313813e-08 -4.8335781e-08 -3.807978e-08 1.32357e-07 -19.713601 0 44830 -19.713601 -19.713601 1.5475543e-08 1.5932411e-08 1.5317922e-08 1.5176295e-08 -19.713601 0 Loop time of 5.4743 on 1 procs for 361 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 = -19.7135984398 -19.7136010614 -19.7136010614 Force two-norm initial, final = 0.00892501 2.50734e-10 Force max component initial, final = 0.00790108 6.68225e-11 Final line search alpha, max atom move = 0.5 3.34112e-11 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3658 | 5.3658 | 5.3658 | 0.0 | 98.02 Neigh | 0.0040169 | 0.0040169 | 0.0040169 | 0.0 | 0.07 Comm | 0.029238 | 0.029238 | 0.029238 | 0.0 | 0.53 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.00 Modify | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.01 Other | | 0.07489 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134866 ave 134866 max 134866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134866 Ave neighs/atom = 1162.64 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44830 -19.714225 -19.714225 -0.75885926 0.55966121 -0.82426488 -2.0119741 -19.714225 0 44900 -19.714227 -19.714227 -0.0099270713 -0.0042790079 -0.0089985628 -0.016503643 -19.714227 0 45000 -19.714228 -19.714228 -0.0032870808 -0.0021233278 -0.0029722238 -0.0047656908 -19.714228 0 45100 -19.714228 -19.714228 -0.0019865915 -0.0033906275 -0.0016358953 -0.00093325155 -19.714228 0 45200 -19.714228 -19.714228 0.00044547448 0.0004417546 0.00038937244 0.00050529639 -19.714228 0 45300 -19.714228 -19.714228 2.8072841e-05 3.6772668e-05 2.4343672e-05 2.3102184e-05 -19.714228 0 45400 -19.714228 -19.714228 1.0726316e-05 -4.4802042e-05 1.0504284e-05 6.6476705e-05 -19.714228 0 45500 -19.714228 -19.714228 -2.4022777e-06 -1.4973547e-06 -5.1093818e-06 -6.0009647e-07 -19.714228 0 45546 -19.714228 -19.714228 7.7118264e-10 2.6824436e-08 3.5977207e-10 -2.487066e-08 -19.714228 0 Loop time of 10.8242 on 1 procs for 716 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 = -19.7142245921 -19.7142275657 -19.7142275657 Force two-norm initial, final = 0.00956338 1.42863e-09 Force max component initial, final = 0.00843852 3.32291e-10 Final line search alpha, max atom move = 0.5 1.66146e-10 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.613 | 10.613 | 10.613 | 0.0 | 98.05 Neigh | 0.0039911 | 0.0039911 | 0.0039911 | 0.0 | 0.04 Comm | 0.058047 | 0.058047 | 0.058047 | 0.0 | 0.54 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.01 Other | | 0.1485 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134906 ave 134906 max 134906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134906 Ave neighs/atom = 1162.98 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45546 -19.714892 -19.714892 -0.81133402 0.59124204 -0.88454852 -2.1406956 -19.714892 0 45600 -19.714895 -19.714895 0.0023676761 0.0075883553 -0.015588554 0.015103227 -19.714895 0 45700 -19.714895 -19.714895 -0.00056024289 0.0082420432 -0.00037130568 -0.0095514662 -19.714895 0 45800 -19.714895 -19.714895 -0.00015346168 -0.0007087436 -0.0029369972 0.0031853558 -19.714895 0 45900 -19.714895 -19.714895 -0.00016785662 6.0549118e-05 -0.00044007306 -0.00012404593 -19.714895 0 46000 -19.714895 -19.714895 -0.00038930606 -0.00016802139 -0.00062115201 -0.00037874479 -19.714895 0 46022 -19.714895 -19.714895 3.2374748e-05 -2.8905082e-05 4.2077884e-05 8.3951443e-05 -19.714895 0 Loop time of 7.21305 on 1 procs for 476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7148915401 -19.714894885 -19.714894885 Force two-norm initial, final = 0.0101812 4.42753e-07 Force max component initial, final = 0.0089782 3.52099e-07 Final line search alpha, max atom move = 1 3.52099e-07 Iterations, force evaluations = 476 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0712 | 7.0712 | 7.0712 | 0.0 | 98.03 Neigh | 0.003963 | 0.003963 | 0.003963 | 0.0 | 0.05 Comm | 0.038524 | 0.038524 | 0.038524 | 0.0 | 0.53 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.00 Modify | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.01 Other | | 0.09883 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134882 ave 134882 max 134882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134882 Ave neighs/atom = 1162.78 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46022 -19.715598 -19.715598 -0.85481024 0.64358692 -0.94293977 -2.2650779 -19.715598 0 46100 -19.715602 -19.715602 -0.043414487 -0.037456428 -0.20258457 0.10979754 -19.715602 0 46200 -19.715602 -19.715602 -0.0010556744 0.0026300924 0.0015407999 -0.0073379154 -19.715602 0 46300 -19.715602 -19.715602 0.0055853736 0.0066449078 0.0047118558 0.0053993573 -19.715602 0 46400 -19.715602 -19.715602 -0.0017304553 -0.00072572494 -0.002165359 -0.0023002818 -19.715602 0 46500 -19.715602 -19.715602 -0.00070004912 -0.00066841567 -0.00040406638 -0.0010276653 -19.715602 0 46600 -19.715602 -19.715602 -0.00019152211 -0.00020641071 0.00019999334 -0.00056814895 -19.715602 0 46700 -19.715602 -19.715602 -1.7255402e-05 4.945328e-05 0.00013920623 -0.00024042572 -19.715602 0 46728 -19.715602 -19.715602 2.4596515e-07 -2.2363512e-06 1.7557728e-06 1.2184739e-06 -19.715602 0 Loop time of 10.6908 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.71559825 -19.7156019778 -19.7156019778 Force two-norm initial, final = 0.010801 8.14178e-07 Force max component initial, final = 0.00949965 1.70825e-07 Final line search alpha, max atom move = 0.5 8.54125e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.482 | 10.482 | 10.482 | 0.0 | 98.05 Neigh | 0.004055 | 0.004055 | 0.004055 | 0.0 | 0.04 Comm | 0.057203 | 0.057203 | 0.057203 | 0.0 | 0.54 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.01 Other | | 0.1464 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134930 ave 134930 max 134930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134930 Ave neighs/atom = 1163.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46728 -19.716344 -19.716344 -0.90061703 0.68618011 -1.0022025 -2.3858287 -19.716344 0 46800 -19.716348 -19.716348 -0.0013873088 0.011843867 0.014720706 -0.0307265 -19.716348 0 46900 -19.716348 -19.716348 0.0016059689 0.0032498562 0.0030327137 -0.001464663 -19.716348 0 47000 -19.716348 -19.716348 0.00083145538 0.0027111099 0.0020298556 -0.0022465993 -19.716348 0 47100 -19.716348 -19.716348 0.000120463 -0.00043074332 0.00060626043 0.0001858719 -19.716348 0 47200 -19.716348 -19.716348 0.00017699867 -1.2658155e-05 0.00042357368 0.0001200805 -19.716348 0 47300 -19.716348 -19.716348 -0.00026577428 -0.00015549962 -0.00030260923 -0.00033921398 -19.716348 0 47400 -19.716348 -19.716348 2.9364288e-06 1.2199619e-05 -1.7569155e-05 1.4178823e-05 -19.716348 0 47500 -19.716348 -19.716348 5.7380082e-07 -1.4121375e-07 3.7960861e-07 1.4830076e-06 -19.716348 0 47600 -19.716348 -19.716348 8.0450211e-08 1.0808684e-07 8.3294427e-08 4.9969363e-08 -19.716348 0 47700 -19.716348 -19.716348 2.4653403e-09 1.8424774e-08 3.589158e-08 -4.6920333e-08 -19.716348 0 47800 -19.716348 -19.716348 -1.4810888e-10 -1.3996387e-09 2.9422147e-09 -1.9869027e-09 -19.716348 0 47900 -19.716348 -19.716348 -1.9569042e-10 6.8478984e-11 -9.0686276e-10 2.5131253e-10 -19.716348 0 47986 -19.716348 -19.716348 -4.1193409e-10 -7.5450652e-10 -9.0349178e-11 -3.9094657e-10 -19.716348 0 Loop time of 19.0401 on 1 procs for 1258 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7163435747 -19.7163476945 -19.7163476945 Force two-norm initial, final = 0.0113985 4.59542e-12 Force max component initial, final = 0.0100058 3.16418e-12 Final line search alpha, max atom move = 1 3.16418e-12 Iterations, force evaluations = 1258 2513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.672 | 18.672 | 18.672 | 0.0 | 98.06 Neigh | 0.0039349 | 0.0039349 | 0.0039349 | 0.0 | 0.02 Comm | 0.10196 | 0.10196 | 0.10196 | 0.0 | 0.54 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.0011415 | 0.0011415 | 0.0011415 | 0.0 | 0.01 Other | | 0.2611 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134930 ave 134930 max 134930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134930 Ave neighs/atom = 1163.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47986 -19.717126 -19.717126 -0.96748295 0.71898482 -1.0618872 -2.5595464 -19.717126 0 48000 -19.71713 -19.71713 0.055226911 0.06625267 0.041837695 0.057590369 -19.71713 0 48100 -19.717131 -19.717131 0.0013906078 -0.0066364161 -0.015339012 0.026147252 -19.717131 0 48200 -19.717131 -19.717131 -0.0040564471 0.030183242 -0.023648526 -0.018704057 -19.717131 0 48300 -19.717131 -19.717131 0.017574916 0.02267669 0.0051042925 0.024943766 -19.717131 0 48400 -19.717131 -19.717131 -0.00078660855 -0.0012634159 -0.0001705231 -0.00092588663 -19.717131 0 48500 -19.717131 -19.717131 -5.4650068e-05 3.676956e-05 -0.00013442955 -6.6290214e-05 -19.717131 0 48555 -19.717131 -19.717131 3.0499509e-05 -1.9792672e-05 1.7387094e-06 0.00010955249 -19.717131 0 Loop time of 8.62507 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7171262927 -19.7171308522 -19.7171308522 Force two-norm initial, final = 0.0121813 4.71092e-07 Force max component initial, final = 0.0107341 4.59438e-07 Final line search alpha, max atom move = 1 4.59438e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.456 | 8.456 | 8.456 | 0.0 | 98.04 Neigh | 0.0039921 | 0.0039921 | 0.0039921 | 0.0 | 0.05 Comm | 0.04611 | 0.04611 | 0.04611 | 0.0 | 0.53 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.01 Other | | 0.1183 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134929 ave 134929 max 134929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134929 Ave neighs/atom = 1163.18 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48555 -19.717945 -19.717945 -0.98327733 0.78354815 -1.1201734 -2.6132067 -19.717945 0 48600 -19.71795 -19.71795 0.055730625 0.0068319412 -0.099920343 0.26028028 -19.71795 0 48700 -19.71795 -19.71795 0.018213081 0.055794591 0.040834824 -0.041990173 -19.71795 0 48800 -19.71795 -19.71795 0.0073851846 0.022554322 0.0058550647 -0.0062538327 -19.71795 0 48900 -19.71795 -19.71795 0.0047940038 -0.0016328956 0.017528457 -0.0015135504 -19.71795 0 49000 -19.71795 -19.71795 -0.00043048811 9.1761099e-06 0.00058820434 -0.0018888448 -19.71795 0 49100 -19.71795 -19.71795 1.7261245e-05 0.00013988398 -0.00023791956 0.00014981931 -19.71795 0 49200 -19.71795 -19.71795 2.0114409e-07 1.9922283e-05 4.5896094e-05 -6.5214945e-05 -19.71795 0 49300 -19.71795 -19.71795 8.8557292e-07 3.6123101e-06 2.6726941e-05 -2.7682532e-05 -19.71795 0 49400 -19.71795 -19.71795 2.0082837e-06 3.8417411e-08 2.7078624e-06 3.2785712e-06 -19.71795 0 49482 -19.71795 -19.71795 2.557283e-07 2.478821e-07 3.4304227e-07 1.7626053e-07 -19.71795 0 Loop time of 14.0449 on 1 procs for 927 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7179451494 -19.7179500677 -19.7179500677 Force two-norm initial, final = 0.0125526 1.9323e-09 Force max component initial, final = 0.0109588 1.43856e-09 Final line search alpha, max atom move = 1 1.43856e-09 Iterations, force evaluations = 927 1853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.772 | 13.772 | 13.772 | 0.0 | 98.06 Neigh | 0.0039141 | 0.0039141 | 0.0039141 | 0.0 | 0.03 Comm | 0.075298 | 0.075298 | 0.075298 | 0.0 | 0.54 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.00 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.01 Other | | 0.1927 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134929 ave 134929 max 134929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134929 Ave neighs/atom = 1163.18 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49482 -19.718798 -19.718798 -1.0577317 0.7710604 -1.1904717 -2.7537838 -19.718798 0 49500 -19.718803 -19.718803 0.016972912 0.0037198964 0.024147828 0.023051011 -19.718803 0 49600 -19.718804 -19.718804 0.052620834 0.032872698 0.022462755 0.10252705 -19.718804 0 49700 -19.718804 -19.718804 -0.0034922013 -0.0029443234 -0.017121421 0.0095891399 -19.718804 0 49800 -19.718804 -19.718804 -0.043368524 -0.0038396973 -0.062835941 -0.063429936 -19.718804 0 49900 -19.718804 -19.718804 -0.0032813181 -0.013174577 -6.3434587e-05 0.003394057 -19.718804 0 50000 -19.718804 -19.718804 0.00021544462 2.9453951e-05 0.00050923113 0.00010764879 -19.718804 0 50100 -19.718804 -19.718804 -4.8537953e-05 0.00056882597 2.2477827e-05 -0.00073691766 -19.718804 0 50198 -19.718804 -19.718804 6.5715422e-06 1.5032584e-05 -1.1072523e-06 5.7892952e-06 -19.718804 0 Loop time of 10.9054 on 1 procs for 716 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 = -19.7187984878 -19.7188038377 -19.7188038377 Force two-norm initial, final = 0.0131804 1.56389e-07 Force max component initial, final = 0.011548 6.30367e-08 Final line search alpha, max atom move = 0.5 3.15183e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.694 | 10.694 | 10.694 | 0.0 | 98.06 Neigh | 0.003948 | 0.003948 | 0.003948 | 0.0 | 0.04 Comm | 0.058245 | 0.058245 | 0.058245 | 0.0 | 0.53 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.00 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.01 Other | | 0.1486 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134929 ave 134929 max 134929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134929 Ave neighs/atom = 1163.18 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50198 -19.719685 -19.719685 -1.07316 0.84492026 -1.2424612 -2.8219389 -19.719685 0 50200 -19.719685 -19.719685 -0.24380142 -0.30247262 -0.33325666 -0.095674969 -19.719685 0 50300 -19.71969 -19.71969 0.021365643 0.0027205529 -0.030887643 0.092264019 -19.71969 0 50400 -19.71969 -19.71969 0.018258053 0.023285243 0.0031411994 0.028347716 -19.71969 0 50500 -19.719691 -19.719691 -0.0087616463 -0.012125794 -0.00192547 -0.012233675 -19.719691 0 50600 -19.719691 -19.719691 -0.0008227804 -0.0084283386 0.002880537 0.0030794604 -19.719691 0 50700 -19.719691 -19.719691 -0.00038767357 -0.00040689361 -0.00030805875 -0.00044806837 -19.719691 0 50800 -19.719691 -19.719691 0.00014012121 0.00015411581 0.00017984954 8.6398291e-05 -19.719691 0 50900 -19.719691 -19.719691 2.771318e-05 4.8452591e-05 3.0879424e-05 3.8075244e-06 -19.719691 0 51000 -19.719691 -19.719691 3.6742311e-06 -6.3260492e-06 2.722943e-05 -9.8806871e-06 -19.719691 0 51100 -19.719691 -19.719691 -1.4353914e-08 -3.5782572e-08 -1.5161154e-08 7.881986e-09 -19.719691 0 51200 -19.719691 -19.719691 1.3357087e-08 2.9073586e-08 9.9603228e-10 1.0001641e-08 -19.719691 0 51264 -19.719691 -19.719691 7.1346324e-11 3.0857692e-10 3.5235844e-10 -4.4689638e-10 -19.719691 0 Loop time of 16.1532 on 1 procs for 1066 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 = -19.7196847959 -19.719690511 -19.719690511 Force two-norm initial, final = 0.0136044 5.90575e-12 Force max component initial, final = 0.0118335 1.87402e-12 Final line search alpha, max atom move = 0.5 9.37011e-13 Iterations, force evaluations = 1066 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.84 | 15.84 | 15.84 | 0.0 | 98.06 Neigh | 0.0040112 | 0.0040112 | 0.0040112 | 0.0 | 0.02 Comm | 0.086183 | 0.086183 | 0.086183 | 0.0 | 0.53 Output | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.00 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.01 Other | | 0.2214 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134929 ave 134929 max 134929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134929 Ave neighs/atom = 1163.18 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51264 -19.720602 -19.720602 -1.1050218 0.8950795 -1.2964938 -2.9136511 -19.720602 0 51300 -19.720608 -19.720608 0.016372857 0.031124151 0.011797233 0.0061971871 -19.720608 0 51400 -19.720608 -19.720608 0.042620114 0.028865999 0.1255958 -0.026601458 -19.720608 0 51500 -19.720608 -19.720608 0.009845231 -0.0032232235 0.014632196 0.01812672 -19.720608 0 51600 -19.720608 -19.720608 0.0006924412 -0.00051235553 0.0011737267 0.0014159524 -19.720608 0 51629 -19.720608 -19.720608 -4.2661641e-06 4.6827313e-05 4.2878413e-05 -0.00010250422 -19.720608 0 Loop time of 5.54366 on 1 procs for 365 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 = -19.7206019082 -19.7206080011 -19.7206080011 Force two-norm initial, final = 0.0140933 7.36479e-07 Force max component initial, final = 0.0122177 4.2983e-07 Final line search alpha, max atom move = 0.5 2.14915e-07 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4336 | 5.4336 | 5.4336 | 0.0 | 98.01 Neigh | 0.0039289 | 0.0039289 | 0.0039289 | 0.0 | 0.07 Comm | 0.029854 | 0.029854 | 0.029854 | 0.0 | 0.54 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.01 Other | | 0.07586 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134921 ave 134921 max 134921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134921 Ave neighs/atom = 1163.11 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51629 -19.721548 -19.721548 -1.1342067 0.95060255 -1.3531969 -3.0000259 -19.721548 0 51700 -19.721554 -19.721554 0.040448768 0.096747465 0.032504885 -0.007906047 -19.721554 0 51800 -19.721554 -19.721554 -0.033213574 -0.052376391 -0.063195878 0.015931547 -19.721554 0 51900 -19.721554 -19.721554 0.012317552 0.013631573 0.019429015 0.0038920693 -19.721554 0 52000 -19.721554 -19.721554 -3.1591201e-05 -0.0021812165 0.0049570449 -0.002870602 -19.721554 0 52100 -19.721554 -19.721554 -0.00013518815 -0.00026371661 -0.00059009892 0.00044825107 -19.721554 0 52200 -19.721554 -19.721554 -0.00016890386 -0.00017256274 0.00030355998 -0.00063770881 -19.721554 0 52300 -19.721554 -19.721554 2.4921784e-05 2.9379017e-05 2.0080523e-05 2.5305812e-05 -19.721554 0 52311 -19.721554 -19.721554 1.1915285e-05 3.5584476e-05 9.4412421e-06 -9.2798623e-06 -19.721554 0 Loop time of 10.3267 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7215476935 -19.7215541561 -19.7215541561 Force two-norm initial, final = 0.014573 1.94525e-07 Force max component initial, final = 0.0125795 1.49203e-07 Final line search alpha, max atom move = 1 1.49203e-07 Iterations, force evaluations = 682 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.125 | 10.125 | 10.125 | 0.0 | 98.05 Neigh | 0.003984 | 0.003984 | 0.003984 | 0.0 | 0.04 Comm | 0.055514 | 0.055514 | 0.055514 | 0.0 | 0.54 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.01 Other | | 0.1416 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134921 ave 134921 max 134921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134921 Ave neighs/atom = 1163.11 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52311 -19.72252 -19.72252 -1.1567193 1.0009539 -1.3943946 -3.0767172 -19.72252 0 52400 -19.722527 -19.722527 0.0030197959 0.059989147 -0.012005654 -0.038924105 -19.722527 0 52500 -19.722527 -19.722527 -0.0018592536 0.00047150038 -0.0016633023 -0.0043859588 -19.722527 0 52600 -19.722527 -19.722527 -0.00097501018 -0.001391092 0.00058631464 -0.0021202532 -19.722527 0 52666 -19.722527 -19.722527 6.3227146e-08 2.3024295e-08 4.9635387e-06 -4.7968816e-06 -19.722527 0 Loop time of 5.43797 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7225198853 -19.7225266858 -19.7225266858 Force two-norm initial, final = 0.0149864 1.01849e-06 Force max component initial, final = 0.0129007 2.02335e-07 Final line search alpha, max atom move = 0.5 1.01168e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3268 | 5.3268 | 5.3268 | 0.0 | 97.96 Neigh | 0.007853 | 0.007853 | 0.007853 | 0.0 | 0.14 Comm | 0.029115 | 0.029115 | 0.029115 | 0.0 | 0.54 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Other | | 0.0738 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134937 ave 134937 max 134937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134937 Ave neighs/atom = 1163.25 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 : 52666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52666 -19.723516 -19.723516 -1.1837112 1.062383 -1.4661485 -3.1473681 -19.723516 0 52700 -19.723523 -19.723523 -0.033419235 -0.030211893 0.0033114287 -0.07335724 -19.723523 0 52800 -19.723523 -19.723523 -0.0035827664 -0.026050402 0.0050150101 0.010287092 -19.723523 0 52900 -19.723523 -19.723523 0.0012301 0.0044391503 -0.0040147768 0.0032659266 -19.723523 0 53000 -19.723523 -19.723523 -0.00024748141 -0.00026044434 -0.00020949972 -0.00027250017 -19.723523 0 53020 -19.723523 -19.723523 1.6869004e-06 4.3036821e-06 1.4337079e-05 -1.358006e-05 -19.723523 0 Loop time of 5.35584 on 1 procs for 354 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 = -19.7235159572 -19.7235230792 -19.7235230792 Force two-norm initial, final = 0.0154416 1.43043e-07 Force max component initial, final = 0.0131965 6.0112e-08 Final line search alpha, max atom move = 0.5 3.0056e-08 Iterations, force evaluations = 354 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2453 | 5.2453 | 5.2453 | 0.0 | 97.94 Neigh | 0.0078661 | 0.0078661 | 0.0078661 | 0.0 | 0.15 Comm | 0.028923 | 0.028923 | 0.028923 | 0.0 | 0.54 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.00 Modify | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Other | | 0.07329 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134945 ave 134945 max 134945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134945 Ave neighs/atom = 1163.32 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 : 53020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53020 -19.724533 -19.724533 -1.2148644 1.0893398 -1.5227159 -3.211217 -19.724533 0 53100 -19.72454 -19.72454 -0.015429543 0.10129669 -0.055628105 -0.091957209 -19.72454 0 53200 -19.724541 -19.724541 -0.032520579 -0.10141756 -0.029826552 0.033682379 -19.724541 0 53300 -19.724541 -19.724541 -0.00081759985 -0.00089435568 -0.0014755441 -8.2899755e-05 -19.724541 0 53347 -19.724541 -19.724541 0.00018912192 0.00035190541 0.00019315523 2.2305113e-05 -19.724541 0 Loop time of 4.96724 on 1 procs for 327 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7245331348 -19.7245405501 -19.7245405501 Force two-norm initial, final = 0.0158058 2.5989e-06 Force max component initial, final = 0.0134637 1.47536e-06 Final line search alpha, max atom move = 1 1.47536e-06 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8641 | 4.8641 | 4.8641 | 0.0 | 97.92 Neigh | 0.007901 | 0.007901 | 0.007901 | 0.0 | 0.16 Comm | 0.026817 | 0.026817 | 0.026817 | 0.0 | 0.54 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.01 Other | | 0.06802 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134937 ave 134937 max 134937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134937 Ave neighs/atom = 1163.25 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 : 53347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53347 -19.725568 -19.725568 -1.2421489 1.122791 -1.5775044 -3.2717333 -19.725568 0 53400 -19.725576 -19.725576 -0.040200722 -0.013223315 -0.054932769 -0.052446081 -19.725576 0 53500 -19.725576 -19.725576 -0.0091197277 -0.023658582 -0.016422853 0.012722252 -19.725576 0 53600 -19.725576 -19.725576 -0.0071754766 -0.01892647 -0.025089617 0.022489658 -19.725576 0 53700 -19.725576 -19.725576 0.0030345266 -0.0038850637 0.0016803526 0.011308291 -19.725576 0 53800 -19.725576 -19.725576 1.7929133e-05 -0.00046339227 0.00019692309 0.00032025658 -19.725576 0 53900 -19.725576 -19.725576 1.145286e-07 -9.5177289e-07 -7.8247636e-07 2.077835e-06 -19.725576 0 54000 -19.725576 -19.725576 -2.9522399e-09 8.9636166e-09 -1.755914e-08 -2.6119617e-10 -19.725576 0 54100 -19.725576 -19.725576 -5.2234701e-08 -5.4016566e-08 -1.3601437e-08 -8.9086101e-08 -19.725576 0 54200 -19.725576 -19.725576 -2.762342e-10 -4.5433346e-09 3.6480239e-09 6.6608085e-11 -19.725576 0 54243 -19.725576 -19.725576 -6.8001252e-10 1.811748e-09 -2.334834e-09 -1.5169516e-09 -19.725576 0 Loop time of 13.5808 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.725568384 -19.725576049 -19.725576049 Force two-norm initial, final = 0.0161623 1.55639e-11 Force max component initial, final = 0.013717 9.78875e-12 Final line search alpha, max atom move = 1 9.78875e-12 Iterations, force evaluations = 896 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.313 | 13.313 | 13.313 | 0.0 | 98.03 Neigh | 0.0078881 | 0.0078881 | 0.0078881 | 0.0 | 0.06 Comm | 0.072655 | 0.072655 | 0.072655 | 0.0 | 0.53 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.01 Other | | 0.1862 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134937 ave 134937 max 134937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134937 Ave neighs/atom = 1163.25 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 : 54243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54243 -19.726618 -19.726618 -1.2506651 1.1843997 -1.6316654 -3.3047296 -19.726618 0 54300 -19.726626 -19.726626 -0.070932534 0.074112046 -0.34874944 0.061839787 -19.726626 0 54400 -19.726626 -19.726626 -0.011940127 -0.028906389 -0.004325302 -0.0025886904 -19.726626 0 54500 -19.726626 -19.726626 -0.013799461 0.0097537982 -0.040066799 -0.011085383 -19.726626 0 54600 -19.726626 -19.726626 -0.010827969 -0.01096872 -0.011062481 -0.010452706 -19.726626 0 54700 -19.726626 -19.726626 -0.0029851328 -0.003486263 -0.0046605032 -0.0008086321 -19.726626 0 54800 -19.726626 -19.726626 5.392109e-05 -0.00023010129 -0.0018214083 0.0022132729 -19.726626 0 54900 -19.726626 -19.726626 -0.00032256729 2.3134245e-05 -0.00020521772 -0.0007856184 -19.726626 0 55000 -19.726626 -19.726626 0.00014050164 0.00025572265 0.0001422864 2.349586e-05 -19.726626 0 55100 -19.726626 -19.726626 9.1175195e-06 -1.9487999e-05 -1.0008561e-05 5.6849118e-05 -19.726626 0 55200 -19.726626 -19.726626 -8.8462912e-05 -0.00010002746 -0.00011653751 -4.8823771e-05 -19.726626 0 55298 -19.726626 -19.726626 -2.0514916e-05 2.0416674e-06 -2.8661032e-06 -6.0720313e-05 -19.726626 0 Loop time of 16.0015 on 1 procs for 1055 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 = -19.7266184421 -19.7266263191 -19.7266263191 Force two-norm initial, final = 0.0164548 3.6216e-07 Force max component initial, final = 0.0138548 2.54568e-07 Final line search alpha, max atom move = 0.5 1.27284e-07 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.689 | 15.689 | 15.689 | 0.0 | 98.05 Neigh | 0.0077593 | 0.0077593 | 0.0077593 | 0.0 | 0.05 Comm | 0.084957 | 0.084957 | 0.084957 | 0.0 | 0.53 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.00090599 | 0.00090599 | 0.00090599 | 0.0 | 0.01 Other | | 0.2187 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134921 ave 134921 max 134921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134921 Ave neighs/atom = 1163.11 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 : 55298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55298 -19.72768 -19.72768 -1.2584893 1.2429345 -1.6845086 -3.3338937 -19.72768 0 55300 -19.72768 -19.72768 -0.30121741 -0.36077815 -0.41354587 -0.12932821 -19.72768 0 55400 -19.727688 -19.727688 0.0047713527 0.064466692 -0.021740969 -0.028411666 -19.727688 0 55500 -19.727688 -19.727688 -0.0022862373 0.015223903 -0.00084357871 -0.021239036 -19.727688 0 55600 -19.727688 -19.727688 0.001061686 -0.00031956391 0.0018746847 0.0016299372 -19.727688 0 55700 -19.727688 -19.727688 0.0011327366 0.00020652297 0.0027166779 0.00047500893 -19.727688 0 55707 -19.727688 -19.727688 8.8618331e-07 -5.5155009e-05 -3.3511861e-05 9.132542e-05 -19.727688 0 Loop time of 6.22225 on 1 procs for 409 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 = -19.7276797071 -19.7276877441 -19.7276877441 Force two-norm initial, final = 0.0167291 1.36418e-06 Force max component initial, final = 0.0139766 3.82865e-07 Final line search alpha, max atom move = 0.5 1.91433e-07 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.091 | 6.091 | 6.091 | 0.0 | 97.89 Neigh | 0.011946 | 0.011946 | 0.011946 | 0.0 | 0.19 Comm | 0.033601 | 0.033601 | 0.033601 | 0.0 | 0.54 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.00 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.01 Other | | 0.08525 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134913 ave 134913 max 134913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134913 Ave neighs/atom = 1163.04 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 : 55707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55707 -19.728748 -19.728748 -1.286302 1.2479781 -1.7369698 -3.3699142 -19.728748 0 55800 -19.728757 -19.728757 0.0042510944 0.014059126 -0.010045822 0.0087399796 -19.728757 0 55900 -19.728757 -19.728757 0.00034587316 0.00057786823 0.0010103915 -0.00055064026 -19.728757 0 56000 -19.728757 -19.728757 0.00018028332 0.00016017686 -0.00040776469 0.0007884378 -19.728757 0 56100 -19.728757 -19.728757 8.7416142e-06 0.0001000171 3.7545115e-05 -0.00011133737 -19.728757 0 56157 -19.728757 -19.728757 2.5819581e-05 -1.0382093e-05 6.0447758e-05 2.7393079e-05 -19.728757 0 Loop time of 6.84076 on 1 procs for 450 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7287483321 -19.728756538 -19.728756538 Force two-norm initial, final = 0.0169579 3.40518e-07 Force max component initial, final = 0.0141271 2.534e-07 Final line search alpha, max atom move = 1 2.534e-07 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7017 | 6.7017 | 6.7017 | 0.0 | 97.97 Neigh | 0.0080483 | 0.0080483 | 0.0080483 | 0.0 | 0.12 Comm | 0.036871 | 0.036871 | 0.036871 | 0.0 | 0.54 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.01 Other | | 0.09367 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134914 ave 134914 max 134914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134914 Ave neighs/atom = 1163.05 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 : 56157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56157 -19.729821 -19.729821 -1.25245 1.341667 -1.7739142 -3.3251027 -19.729821 0 56200 -19.729828 -19.729828 -0.031796318 -0.0015406517 -0.046364251 -0.047484052 -19.729828 0 56300 -19.729829 -19.729829 0.0099124099 -0.01935141 0.0083752588 0.040713381 -19.729829 0 56400 -19.729829 -19.729829 0.0043404362 0.0036423032 0.020843424 -0.011464418 -19.729829 0 56500 -19.729829 -19.729829 0.00097125349 -0.0015776743 0.021236591 -0.016745156 -19.729829 0 56600 -19.729829 -19.729829 3.3925345e-05 -3.1793853e-06 -0.00016504076 0.00026999619 -19.729829 0 56700 -19.729829 -19.729829 0.0001173152 0.00040975688 -0.00060693244 0.00054912117 -19.729829 0 56800 -19.729829 -19.729829 -1.4729462e-06 -7.8869141e-07 -1.464326e-06 -2.1658214e-06 -19.729829 0 56863 -19.729829 -19.729829 7.8359963e-10 7.4536175e-10 1.7643059e-09 -1.5886875e-10 -19.729829 0 Loop time of 10.7065 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.729820515 -19.729828678 -19.729828678 Force two-norm initial, final = 0.0169953 1.05501e-09 Force max component initial, final = 0.0139388 2.88632e-10 Final line search alpha, max atom move = 0.5 1.44316e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.49 | 10.49 | 10.49 | 0.0 | 97.98 Neigh | 0.011638 | 0.011638 | 0.011638 | 0.0 | 0.11 Comm | 0.057291 | 0.057291 | 0.057291 | 0.0 | 0.54 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.01 Other | | 0.1466 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134914 ave 134914 max 134914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134914 Ave neighs/atom = 1163.05 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 : 56863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56863 -19.730891 -19.730891 -1.2567304 1.406332 -1.8344054 -3.3421178 -19.730891 0 56900 -19.730899 -19.730899 0.01858988 -0.24370374 0.36174353 -0.062270149 -19.730899 0 57000 -19.730899 -19.730899 -0.051383374 -0.11380766 -0.038258503 -0.0020839564 -19.730899 0 57100 -19.730899 -19.730899 0.0017284313 0.0026436908 -0.0065663479 0.0091079509 -19.730899 0 57200 -19.730899 -19.730899 -0.00029173991 1.0522483e-05 -0.00049450258 -0.00039123964 -19.730899 0 57223 -19.730899 -19.730899 -1.3325715e-07 2.602982e-06 -1.0467126e-05 7.4643728e-06 -19.730899 0 Loop time of 5.45535 on 1 procs for 360 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 = -19.7308912981 -19.7308994715 -19.7308994715 Force two-norm initial, final = 0.0172554 1.69761e-07 Force max component initial, final = 0.0140096 4.38758e-08 Final line search alpha, max atom move = 0.5 2.19379e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.347 | 5.347 | 5.347 | 0.0 | 98.01 Neigh | 0.0040672 | 0.0040672 | 0.0040672 | 0.0 | 0.07 Comm | 0.029179 | 0.029179 | 0.029179 | 0.0 | 0.53 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.01 Other | | 0.07463 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134914 ave 134914 max 134914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134914 Ave neighs/atom = 1163.05 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57223 -19.731956 -19.731956 -1.255307 1.4277752 -1.8812232 -3.3124731 -19.731956 0 57300 -19.731964 -19.731964 -0.0038687108 0.0048968537 0.0001377851 -0.016640771 -19.731964 0 57400 -19.731964 -19.731964 0.0057170752 0.014999869 0.0083557655 -0.0062044093 -19.731964 0 57500 -19.731964 -19.731964 -3.4436133e-05 0.0011833991 0.0027879775 -0.004074685 -19.731964 0 57600 -19.731964 -19.731964 -2.7405404e-05 -6.4346497e-05 -0.00010319714 8.5327423e-05 -19.731964 0 57667 -19.731964 -19.731964 -4.6938703e-08 -1.3389325e-06 2.8006635e-06 -1.6025471e-06 -19.731964 0 Loop time of 6.71915 on 1 procs for 444 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 = -19.7319559424 -19.7319640392 -19.7319640392 Force two-norm initial, final = 0.0172714 2.61512e-07 Force max component initial, final = 0.0138849 5.81387e-08 Final line search alpha, max atom move = 0.5 2.90693e-08 Iterations, force evaluations = 444 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5874 | 6.5874 | 6.5874 | 0.0 | 98.04 Neigh | 0.0039563 | 0.0039563 | 0.0039563 | 0.0 | 0.06 Comm | 0.035673 | 0.035673 | 0.035673 | 0.0 | 0.53 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.00 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.01 Other | | 0.09168 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134922 ave 134922 max 134922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134922 Ave neighs/atom = 1163.12 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57667 -19.733009 -19.733009 -1.2232318 1.4814531 -1.9128235 -3.2383251 -19.733009 0 57700 -19.733017 -19.733017 -0.025906753 -0.1387251 0.078578138 -0.0175733 -19.733017 0 57800 -19.733017 -19.733017 0.0498968 0.055471121 0.058911497 0.035307782 -19.733017 0 57900 -19.733017 -19.733017 -0.001441844 0.00016832133 -0.010274722 0.0057808686 -19.733017 0 58000 -19.733017 -19.733017 -0.0013096619 -0.0039193455 9.2208531e-06 -1.8861101e-05 -19.733017 0 58100 -19.733017 -19.733017 -0.00067659493 -0.00042690791 -0.00061528689 -0.00098758998 -19.733017 0 58200 -19.733017 -19.733017 -7.5449262e-07 -1.59752e-06 2.5481707e-07 -9.207749e-07 -19.733017 0 58300 -19.733017 -19.733017 -1.0063825e-07 -2.4054238e-07 4.9086278e-08 -1.1045863e-07 -19.733017 0 58326 -19.733017 -19.733017 6.2244393e-08 5.6637727e-08 4.3035893e-08 8.7059559e-08 -19.733017 0 Loop time of 9.97348 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7330093459 -19.7330172566 -19.7330172566 Force two-norm initial, final = 0.0171592 4.87756e-10 Force max component initial, final = 0.0135736 3.64917e-10 Final line search alpha, max atom move = 1 3.64917e-10 Iterations, force evaluations = 659 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7797 | 9.7797 | 9.7797 | 0.0 | 98.06 Neigh | 0.0039489 | 0.0039489 | 0.0039489 | 0.0 | 0.04 Comm | 0.052803 | 0.052803 | 0.052803 | 0.0 | 0.53 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.01 Other | | 0.1363 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134922 ave 134922 max 134922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134922 Ave neighs/atom = 1163.12 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58326 -19.734046 -19.734046 -1.2226056 1.5290873 -1.9677384 -3.2291656 -19.734046 0 58400 -19.734053 -19.734053 -0.12148599 -0.27324565 -0.012378662 -0.078833675 -19.734053 0 58500 -19.734054 -19.734054 0.0090385702 -0.0029073229 0.016765024 0.013258009 -19.734054 0 58600 -19.734054 -19.734054 -0.018883393 -0.043186022 0.013202524 -0.026666681 -19.734054 0 58700 -19.734054 -19.734054 -0.00043117443 -0.00074798691 -0.00092392369 0.00037838732 -19.734054 0 58800 -19.734054 -19.734054 0.0022912294 0.0016720489 0.0044820331 0.00071960633 -19.734054 0 58900 -19.734054 -19.734054 -1.4347764e-05 -1.7778838e-05 2.4131901e-05 -4.9396354e-05 -19.734054 0 58965 -19.734054 -19.734054 4.8446165e-06 8.523674e-07 6.2298866e-06 7.4515955e-06 -19.734054 0 Loop time of 9.69257 on 1 procs for 639 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7340458908 -19.7340536232 -19.7340536232 Force two-norm initial, final = 0.0173039 4.50087e-08 Force max component initial, final = 0.0135347 3.12329e-08 Final line search alpha, max atom move = 1 3.12329e-08 Iterations, force evaluations = 639 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4992 | 9.4992 | 9.4992 | 0.0 | 98.00 Neigh | 0.007853 | 0.007853 | 0.007853 | 0.0 | 0.08 Comm | 0.051972 | 0.051972 | 0.051972 | 0.0 | 0.54 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.01 Other | | 0.1328 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134922 ave 134922 max 134922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134922 Ave neighs/atom = 1163.12 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 : 58965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58965 -19.73506 -19.73506 -1.1943261 1.579067 -2.0072388 -3.1548065 -19.73506 0 59000 -19.735067 -19.735067 0.010619896 0.022934167 -0.0063236088 0.01524913 -19.735067 0 59100 -19.735067 -19.735067 -0.013156008 -0.030648952 -0.0093263799 0.00050730688 -19.735067 0 59200 -19.735067 -19.735067 -0.00088249256 -0.0023217682 -0.00052808408 0.00020237463 -19.735067 0 59300 -19.735067 -19.735067 -2.9844624e-05 -1.4103225e-05 7.9337796e-05 -0.00015476844 -19.735067 0 59396 -19.735067 -19.735067 8.6232297e-06 1.3540452e-05 9.6877444e-06 2.6414925e-06 -19.735067 0 Loop time of 6.52674 on 1 procs for 431 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7350597339 -19.7350671759 -19.7350671759 Force two-norm initial, final = 0.0172123 1.06149e-07 Force max component initial, final = 0.0132226 5.67478e-08 Final line search alpha, max atom move = 1 5.67478e-08 Iterations, force evaluations = 431 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3942 | 6.3942 | 6.3942 | 0.0 | 97.97 Neigh | 0.007798 | 0.007798 | 0.007798 | 0.0 | 0.12 Comm | 0.03499 | 0.03499 | 0.03499 | 0.0 | 0.54 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00036764 | 0.00036764 | 0.00036764 | 0.0 | 0.01 Other | | 0.08926 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134938 ave 134938 max 134938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134938 Ave neighs/atom = 1163.26 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 : 59396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59396 -19.736045 -19.736045 -1.1589229 1.6288891 -2.0438957 -3.0617621 -19.736045 0 59400 -19.736046 -19.736046 -1.0793205 0.71021166 0.68489421 -4.6330674 -19.736046 0 59500 -19.736052 -19.736052 -0.049187201 -0.083710055 -0.13608868 0.072237135 -19.736052 0 59600 -19.736052 -19.736052 -0.0010361785 0.0061438006 -0.0096408152 0.00038847905 -19.736052 0 59700 -19.736052 -19.736052 0.0087205216 -0.00040655455 0.030659886 -0.0040917665 -19.736052 0 59800 -19.736052 -19.736052 -0.0012955012 -0.00056767773 -0.0018971139 -0.0014217118 -19.736052 0 59900 -19.736052 -19.736052 0.0014803815 0.0022039682 0.00069596692 0.0015412095 -19.736052 0 60000 -19.736052 -19.736052 -0.00058325186 -0.00043675452 -0.00091546549 -0.00039753557 -19.736052 0 60001 -19.736052 -19.736052 -0.00021956412 -0.0005748383 0.00058334095 -0.000667195 -19.736052 0 Loop time of 9.17228 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7360446758 -19.7360517592 -19.7360517592 Force two-norm initial, final = 0.017063 4.46284e-06 Force max component initial, final = 0.0128322 2.79632e-06 Final line search alpha, max atom move = 1 2.79632e-06 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9891 | 8.9891 | 8.9891 | 0.0 | 98.00 Neigh | 0.0078208 | 0.0078208 | 0.0078208 | 0.0 | 0.09 Comm | 0.04896 | 0.04896 | 0.04896 | 0.0 | 0.53 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.01 Other | | 0.1256 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135010 ave 135010 max 135010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135010 Ave neighs/atom = 1163.88 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 : 60001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60001 -19.736994 -19.736994 -1.116296 1.6777809 -2.0768727 -2.9497961 -19.736994 0 60100 -19.737001 -19.737001 -0.0051431466 0.012714549 -0.015609602 -0.012534387 -19.737001 0 60200 -19.737001 -19.737001 0.0076196276 0.00870487 0.0025197131 0.0116343 -19.737001 0 60300 -19.737001 -19.737001 0.00013023294 0.00013398533 0.00017985703 7.6856454e-05 -19.737001 0 60356 -19.737001 -19.737001 -1.2723441e-07 -5.2809337e-07 1.7002006e-07 -2.3629936e-08 -19.737001 0 Loop time of 5.39789 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7369942542 -19.7370009134 -19.7370009134 Force two-norm initial, final = 0.0168558 1.00097e-07 Force max component initial, final = 0.0123626 2.4283e-08 Final line search alpha, max atom move = 0.5 1.21415e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2867 | 5.2867 | 5.2867 | 0.0 | 97.94 Neigh | 0.0078299 | 0.0078299 | 0.0078299 | 0.0 | 0.15 Comm | 0.02897 | 0.02897 | 0.02897 | 0.0 | 0.54 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.00 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.01 Other | | 0.074 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135010 ave 135010 max 135010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135010 Ave neighs/atom = 1163.88 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 : 60356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60356 -19.737902 -19.737902 -1.0654524 1.7273059 -2.1076079 -2.8160552 -19.737902 0 60400 -19.737908 -19.737908 -0.0081996713 -0.031507063 0.02012567 -0.01321762 -19.737908 0 60500 -19.737908 -19.737908 -0.0011211357 0.0044596451 0.0086297399 -0.016452792 -19.737908 0 60600 -19.737908 -19.737908 0.018683679 0.042772249 0.0067545909 0.0065241983 -19.737908 0 60700 -19.737908 -19.737908 -0.0044409739 -0.0061672583 -0.0041064005 -0.0030492629 -19.737908 0 60800 -19.737908 -19.737908 0.0030082021 0.0015350373 0.0056500722 0.0018394966 -19.737908 0 60900 -19.737908 -19.737908 -0.0010243572 -0.0010529386 -0.00075458702 -0.001265546 -19.737908 0 61000 -19.737908 -19.737908 0.00063869839 0.00041771001 0.00020375218 0.001294633 -19.737908 0 61084 -19.737908 -19.737908 3.9153992e-05 7.2148352e-05 3.13331e-05 1.3980523e-05 -19.737908 0 Loop time of 11.0304 on 1 procs for 728 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 = -19.7379017172 -19.7379078976 -19.7379078976 Force two-norm initial, final = 0.0165924 8.86171e-07 Force max component initial, final = 0.0118017 3.02344e-07 Final line search alpha, max atom move = 0.5 1.51172e-07 Iterations, force evaluations = 728 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.812 | 10.812 | 10.812 | 0.0 | 98.02 Neigh | 0.0079427 | 0.0079427 | 0.0079427 | 0.0 | 0.07 Comm | 0.058862 | 0.058862 | 0.058862 | 0.0 | 0.53 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.01 Other | | 0.1509 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135042 ave 135042 max 135042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135042 Ave neighs/atom = 1164.16 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 : 61084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61084 -19.73876 -19.73876 -1.0067495 1.7756003 -2.1340698 -2.6617789 -19.73876 0 61100 -19.738765 -19.738765 0.040074924 0.066804334 0.017991544 0.035428894 -19.738765 0 61200 -19.738766 -19.738766 0.0065088589 -0.0055870897 0.019600596 0.0055130708 -19.738766 0 61300 -19.738766 -19.738766 0.0045969951 0.0074554674 0.0013224429 0.0050130749 -19.738766 0 61400 -19.738766 -19.738766 -0.00013614394 -0.00092862358 -0.00035117339 0.00087136516 -19.738766 0 61500 -19.738766 -19.738766 3.1027656e-05 7.1398006e-05 5.1095089e-05 -2.9410129e-05 -19.738766 0 61559 -19.738766 -19.738766 -0.00011182261 -0.00010339539 -9.6756737e-05 -0.00013531571 -19.738766 0 Loop time of 7.19754 on 1 procs for 475 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7387600688 -19.7387657208 -19.7387657208 Force two-norm initial, final = 0.016275 8.26712e-07 Force max component initial, final = 0.0111548 5.67078e-07 Final line search alpha, max atom move = 1 5.67078e-07 Iterations, force evaluations = 475 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0522 | 7.0522 | 7.0522 | 0.0 | 97.98 Neigh | 0.0078893 | 0.0078893 | 0.0078893 | 0.0 | 0.11 Comm | 0.038508 | 0.038508 | 0.038508 | 0.0 | 0.54 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.01 Other | | 0.09842 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135042 ave 135042 max 135042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135042 Ave neighs/atom = 1164.16 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 : 61559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61559 -19.739562 -19.739562 -0.93996228 1.8226684 -2.1567467 -2.4858085 -19.739562 0 61600 -19.739567 -19.739567 -0.033872281 0.0064340098 -0.0038632529 -0.1041876 -19.739567 0 61700 -19.739567 -19.739567 0.00030087333 0.0048620268 0.00048925605 -0.0044486629 -19.739567 0 61800 -19.739567 -19.739567 0.00033890444 0.0040481148 -0.0013652915 -0.00166611 -19.739567 0 61837 -19.739567 -19.739567 -0.0017198657 -0.0024266549 -0.00022760978 -0.0025053325 -19.739567 0 Loop time of 4.22859 on 1 procs for 278 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7395620933 -19.7395671808 -19.7395671808 Force two-norm initial, final = 0.0159087 1.48109e-05 Force max component initial, final = 0.0104171 1.0499e-05 Final line search alpha, max atom move = 1 1.0499e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1397 | 4.1397 | 4.1397 | 0.0 | 97.90 Neigh | 0.0080149 | 0.0080149 | 0.0080149 | 0.0 | 0.19 Comm | 0.02275 | 0.02275 | 0.02275 | 0.0 | 0.54 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Other | | 0.05779 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135098 ave 135098 max 135098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135098 Ave neighs/atom = 1164.64 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 : 61837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61837 -19.7403 -19.7403 -0.86618576 1.866368 -2.1752413 -2.289684 -19.7403 0 61900 -19.740305 -19.740305 -0.00026025338 -0.0089305709 0.0043644022 0.0037854086 -19.740305 0 62000 -19.740305 -19.740305 0.011672429 0.0063847105 0.012265738 0.016366838 -19.740305 0 62100 -19.740305 -19.740305 -7.195803e-05 0.00033032933 0.0002313391 -0.00077754252 -19.740305 0 62200 -19.740305 -19.740305 9.8014128e-06 0.00012004367 0.00010786031 -0.00019849975 -19.740305 0 62220 -19.740305 -19.740305 -5.3758986e-06 -5.9130784e-06 -5.9204675e-06 -4.29415e-06 -19.740305 0 Loop time of 5.79956 on 1 procs for 383 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 = -19.7403004201 -19.740304913 -19.740304913 Force two-norm initial, final = 0.0155014 4.96744e-08 Force max component initial, final = 0.00959498 2.48102e-08 Final line search alpha, max atom move = 0.5 1.24051e-08 Iterations, force evaluations = 383 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6848 | 5.6848 | 5.6848 | 0.0 | 98.02 Neigh | 0.0040071 | 0.0040071 | 0.0040071 | 0.0 | 0.07 Comm | 0.031092 | 0.031092 | 0.031092 | 0.0 | 0.54 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.00 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.01 Other | | 0.07925 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135098 ave 135098 max 135098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135098 Ave neighs/atom = 1164.64 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62220 -19.740968 -19.740968 -0.75779115 1.9453661 -2.1869056 -2.0318339 -19.740968 0 62300 -19.740972 -19.740972 -0.0083849549 -0.10940137 0.04497305 0.039273455 -19.740972 0 62400 -19.740972 -19.740972 -0.0024287452 -0.011970381 -0.022016596 0.026700741 -19.740972 0 62500 -19.740972 -19.740972 -0.00030035715 0.007277343 0.0033728429 -0.011551257 -19.740972 0 62600 -19.740972 -19.740972 -0.00097190755 -0.011068424 -0.0097643491 0.01791705 -19.740972 0 62700 -19.740972 -19.740972 -0.0037869555 -0.0033277693 -0.00339284 -0.0046402573 -19.740972 0 62800 -19.740972 -19.740972 -2.8929921e-06 1.2641238e-06 7.1027334e-07 -1.0653373e-05 -19.740972 0 62900 -19.740972 -19.740972 3.4465023e-05 4.9506552e-05 4.7563056e-05 6.3254622e-06 -19.740972 0 62924 -19.740972 -19.740972 -3.0557559e-08 -7.8057236e-08 -7.1457267e-08 5.7841827e-08 -19.740972 0 Loop time of 10.6628 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7409676699 -19.7409715589 -19.7409715589 Force two-norm initial, final = 0.0150439 2.75177e-09 Force max component initial, final = 0.00916407 6.89704e-10 Final line search alpha, max atom move = 0.5 3.44852e-10 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.456 | 10.456 | 10.456 | 0.0 | 98.06 Neigh | 0.0039952 | 0.0039952 | 0.0039952 | 0.0 | 0.04 Comm | 0.056438 | 0.056438 | 0.056438 | 0.0 | 0.53 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.01 Other | | 0.1458 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135098 ave 135098 max 135098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135098 Ave neighs/atom = 1164.64 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62924 -19.741556 -19.741556 -0.68795563 1.9557168 -2.197978 -1.8216057 -19.741556 0 63000 -19.741559 -19.741559 0.077567087 0.15304343 0.057987462 0.021670373 -19.741559 0 63100 -19.741559 -19.741559 0.016799333 0.069777001 -0.010218617 -0.0091603841 -19.741559 0 63200 -19.74156 -19.74156 0.012421825 -0.0093754653 0.022191747 0.024449192 -19.74156 0 63300 -19.74156 -19.74156 0.026763343 0.061758632 0.0061654472 0.012365951 -19.74156 0 63400 -19.74156 -19.74156 0.0057978103 0.00037096874 0.018471015 -0.0014485524 -19.74156 0 63500 -19.74156 -19.74156 0.00086530933 0.0024980454 -0.00084586984 0.00094375244 -19.74156 0 63600 -19.74156 -19.74156 0.00018895104 7.2278007e-05 0.00027900947 0.00021556563 -19.74156 0 63630 -19.74156 -19.74156 -8.6905771e-07 4.5277096e-06 -1.5884558e-06 -5.546427e-06 -19.74156 0 Loop time of 10.7021 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7415562241 -19.7415595689 -19.7415595689 Force two-norm initial, final = 0.0145978 8.43085e-07 Force max component initial, final = 0.00921028 1.93693e-07 Final line search alpha, max atom move = 0.5 9.68465e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.49 | 10.49 | 10.49 | 0.0 | 98.02 Neigh | 0.0079627 | 0.0079627 | 0.0079627 | 0.0 | 0.07 Comm | 0.057096 | 0.057096 | 0.057096 | 0.0 | 0.53 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.00 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.01 Other | | 0.1463 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135098 ave 135098 max 135098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135098 Ave neighs/atom = 1164.64 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 : 63630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63630 -19.742059 -19.742059 -0.58676331 1.9961634 -2.2022308 -1.5542226 -19.742059 0 63700 -19.742061 -19.742061 0.012929882 0.016870206 0.01254884 0.0093706009 -19.742061 0 63800 -19.742061 -19.742061 -0.0056099984 -0.0019499751 -0.006293114 -0.0085869061 -19.742061 0 63900 -19.742061 -19.742061 0.00118676 0.0003762083 0.0016139619 0.0015701098 -19.742061 0 64000 -19.742061 -19.742061 0.00016541291 6.3171861e-05 0.00088192139 -0.00044885453 -19.742061 0 64100 -19.742061 -19.742061 1.2035702e-05 -1.4705182e-05 -0.00040852198 0.00045933427 -19.742061 0 64122 -19.742061 -19.742061 -0.0002106051 -9.7503136e-05 -0.00047305437 -6.1257798e-05 -19.742061 0 Loop time of 7.4508 on 1 procs for 492 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7420585844 -19.7420614004 -19.7420614004 Force two-norm initial, final = 0.0141373 2.04681e-06 Force max component initial, final = 0.00922793 1.98227e-06 Final line search alpha, max atom move = 1 1.98227e-06 Iterations, force evaluations = 492 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.305 | 7.305 | 7.305 | 0.0 | 98.04 Neigh | 0.0039489 | 0.0039489 | 0.0039489 | 0.0 | 0.05 Comm | 0.039492 | 0.039492 | 0.039492 | 0.0 | 0.53 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.00 Modify | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.01 Other | | 0.1018 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135146 ave 135146 max 135146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135146 Ave neighs/atom = 1165.05 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64122 -19.742467 -19.742467 -0.49251468 2.0068716 -2.2034299 -1.2809857 -19.742467 0 64200 -19.74247 -19.74247 -0.0039853189 0.0074383134 -0.020092629 0.00069835949 -19.74247 0 64300 -19.74247 -19.74247 -0.038172728 -0.027971407 -0.027352751 -0.059194025 -19.74247 0 64400 -19.74247 -19.74247 -0.00025105896 -0.00085808711 0.00016599532 -6.1085077e-05 -19.74247 0 64500 -19.74247 -19.74247 -0.0032544528 -0.001225044 -0.0041302827 -0.0044080318 -19.74247 0 64600 -19.74247 -19.74247 0.00010994533 -1.3292584e-05 0.00052602168 -0.0001828931 -19.74247 0 64700 -19.74247 -19.74247 6.2045041e-06 -5.983859e-05 3.2645853e-06 7.5187517e-05 -19.74247 0 64800 -19.74247 -19.74247 -1.1386248e-06 -6.8413351e-07 -1.5941599e-06 -1.1375809e-06 -19.74247 0 64827 -19.74247 -19.74247 -2.5978628e-10 -2.2318363e-09 1.7768485e-09 -3.2437104e-10 -19.74247 0 Loop time of 10.6893 on 1 procs for 705 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 = -19.7424674197 -19.7424697863 -19.7424697863 Force two-norm initial, final = 0.0136622 2.22854e-10 Force max component initial, final = 0.00923282 6.06022e-11 Final line search alpha, max atom move = 0.5 3.03011e-11 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.477 | 10.477 | 10.477 | 0.0 | 98.02 Neigh | 0.0079939 | 0.0079939 | 0.0079939 | 0.0 | 0.07 Comm | 0.056902 | 0.056902 | 0.056902 | 0.0 | 0.53 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00059152 | 0.00059152 | 0.00059152 | 0.0 | 0.01 Other | | 0.1462 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135144 ave 135144 max 135144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135144 Ave neighs/atom = 1165.03 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 : 64827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64827 -19.742776 -19.742776 -0.34788057 2.0746122 -2.195308 -0.92294596 -19.742776 0 64900 -19.742778 -19.742778 0.083200682 0.086577067 0.089910412 0.073114567 -19.742778 0 65000 -19.742778 -19.742778 -0.036398166 -0.015140952 -0.05451838 -0.039535166 -19.742778 0 65100 -19.742778 -19.742778 0.0027602802 0.0024145708 0.0015814235 0.0042848464 -19.742778 0 65200 -19.742778 -19.742778 -0.00034650993 0.010628108 0.0063177741 -0.017985412 -19.742778 0 65300 -19.742778 -19.742778 -0.0061331698 -0.0051913967 -0.00982009 -0.0033880226 -19.742778 0 65400 -19.742778 -19.742778 0.0019077341 -0.00024510668 -0.00045887343 0.0064271825 -19.742778 0 65500 -19.742778 -19.742778 0.00020180281 0.00018682722 0.00050670347 -8.8122259e-05 -19.742778 0 65536 -19.742778 -19.742778 4.9547665e-08 -7.362722e-07 -4.9464618e-07 1.3795614e-06 -19.742778 0 Loop time of 10.7874 on 1 procs for 709 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 = -19.7427756132 -19.7427775904 -19.7427775904 Force two-norm initial, final = 0.0132915 3.02991e-08 Force max component initial, final = 0.00919866 6.31615e-09 Final line search alpha, max atom move = 0.5 3.15807e-09 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.579 | 10.579 | 10.579 | 0.0 | 98.07 Neigh | 0.003844 | 0.003844 | 0.003844 | 0.0 | 0.04 Comm | 0.056921 | 0.056921 | 0.056921 | 0.0 | 0.53 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.00 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.01 Other | | 0.1468 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135144 ave 135144 max 135144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135144 Ave neighs/atom = 1165.03 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 : 65536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65536 -19.742976 -19.742976 -0.23339952 2.1006133 -2.1837685 -0.6170434 -19.742976 0 65600 -19.742978 -19.742978 0.033917989 0.021906159 0.027188747 0.052659059 -19.742978 0 65700 -19.742978 -19.742978 0.0037701136 -0.038713748 0.0072828822 0.042741206 -19.742978 0 65800 -19.742978 -19.742978 -0.014464201 -0.0091634769 -0.022781947 -0.011447178 -19.742978 0 65900 -19.742978 -19.742978 0.00048896117 0.00081706756 0.00099267585 -0.0003428599 -19.742978 0 66000 -19.742978 -19.742978 -0.00046676341 -2.7332449e-05 -0.002167598 0.00079464023 -19.742978 0 66100 -19.742978 -19.742978 0.00034136988 0.0011667021 -0.00033829073 0.00019569827 -19.742978 0 66200 -19.742978 -19.742978 -1.8827288e-06 1.1815188e-06 -8.4214272e-06 1.5917219e-06 -19.742978 0 66242 -19.742978 -19.742978 -2.8270366e-08 -2.2044144e-08 -4.2212724e-08 -2.0554229e-08 -19.742978 0 Loop time of 10.6934 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7429761616 -19.7429779116 -19.7429779116 Force two-norm initial, final = 0.0130068 1.64129e-08 Force max component initial, final = 0.00915022 3.98497e-09 Final line search alpha, max atom move = 0.5 1.99248e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.486 | 10.486 | 10.486 | 0.0 | 98.06 Neigh | 0.0039012 | 0.0039012 | 0.0039012 | 0.0 | 0.04 Comm | 0.056773 | 0.056773 | 0.056773 | 0.0 | 0.53 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.01 Other | | 0.1462 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135128 ave 135128 max 135128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135128 Ave neighs/atom = 1164.9 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 : 66242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66242 -19.743063 -19.743063 -0.10002678 2.128598 -2.1668458 -0.26183252 -19.743063 0 66300 -19.743064 -19.743064 -0.0091818867 0.10355832 -0.023269659 -0.10783432 -19.743064 0 66400 -19.743064 -19.743064 0.0085608337 0.018454806 0.010182689 -0.0029549942 -19.743064 0 66500 -19.743064 -19.743064 0.043711911 0.04397611 0.046586666 0.040572956 -19.743064 0 66600 -19.743064 -19.743064 0.0080311784 0.009224247 0.0061925445 0.0086767437 -19.743064 0 66700 -19.743064 -19.743064 8.9536368e-06 0.00097349283 -0.0010648633 0.00011823138 -19.743064 0 66800 -19.743064 -19.743064 -6.3123326e-06 0.00011395285 -0.00014805227 1.5162428e-05 -19.743064 0 66900 -19.743064 -19.743064 6.3813893e-07 1.8535602e-06 -8.3259454e-07 8.9345111e-07 -19.743064 0 66948 -19.743064 -19.743064 -1.6162535e-09 -8.666238e-10 3.8150184e-09 -7.7971552e-09 -19.743064 0 Loop time of 10.6888 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7430626134 -19.7430642743 -19.7430642743 Force two-norm initial, final = 0.0128216 6.87734e-10 Force max component initial, final = 0.00907926 1.3957e-10 Final line search alpha, max atom move = 0.5 6.97852e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.481 | 10.481 | 10.481 | 0.0 | 98.06 Neigh | 0.0039539 | 0.0039539 | 0.0039539 | 0.0 | 0.04 Comm | 0.056778 | 0.056778 | 0.056778 | 0.0 | 0.53 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.01 Other | | 0.1463 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135096 ave 135096 max 135096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135096 Ave neighs/atom = 1164.62 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 : 66948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66948 -19.743029 -19.743029 0.04031789 2.1525048 -2.1444789 0.11292775 -19.743029 0 67000 -19.743031 -19.743031 0.12512946 0.15029071 0.09893625 0.12616141 -19.743031 0 67100 -19.743031 -19.743031 -0.008950441 -0.013917207 0.0023137782 -0.015247894 -19.743031 0 67200 -19.743031 -19.743031 -0.0054575469 -0.0027397302 -0.020185481 0.0065525702 -19.743031 0 67300 -19.743031 -19.743031 -2.0792362e-05 -0.00010877939 2.8573674e-05 1.7828625e-05 -19.743031 0 67400 -19.743031 -19.743031 -1.6335648e-05 2.7080315e-05 -2.498653e-05 -5.1100728e-05 -19.743031 0 67500 -19.743031 -19.743031 -1.0883216e-06 4.7971868e-06 -6.7603455e-06 -1.301806e-06 -19.743031 0 67507 -19.743031 -19.743031 1.7309388e-06 -3.1793213e-06 5.3009849e-06 3.0711528e-06 -19.743031 0 Loop time of 8.47093 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7430289849 -19.7430307366 -19.7430307366 Force two-norm initial, final = 0.0127909 3.06515e-08 Force max component initial, final = 0.00901915 2.22125e-08 Final line search alpha, max atom move = 1 2.22125e-08 Iterations, force evaluations = 559 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3098 | 8.3098 | 8.3098 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044625 | 0.044625 | 0.044625 | 0.0 | 0.53 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.01 Other | | 0.1158 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135080 ave 135080 max 135080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135080 Ave neighs/atom = 1164.48 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 : 67507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67507 -19.742969 -19.742969 0.046622114 -2.1617146 2.1644168 0.13716415 -19.742969 0 67600 -19.74297 -19.74297 -0.032789232 -0.022586237 -0.026165124 -0.049616334 -19.74297 0 67700 -19.74297 -19.74297 -0.023259256 -0.035095255 -0.04593829 0.011255778 -19.74297 0 67800 -19.74297 -19.74297 0.0054451642 0.0034586987 0.0044878233 0.0083889705 -19.74297 0 67900 -19.74297 -19.74297 -6.7348354e-05 0.00027840648 -0.0011016021 0.00062115056 -19.74297 0 68000 -19.74297 -19.74297 -1.2097924e-05 9.745496e-06 -3.9766347e-05 -6.2729206e-06 -19.74297 0 68100 -19.74297 -19.74297 -1.3146496e-05 3.6448018e-05 -4.8348286e-05 -2.7539219e-05 -19.74297 0 68200 -19.74297 -19.74297 -2.6812196e-06 4.2562296e-06 1.4517393e-06 -1.3751628e-05 -19.74297 0 68213 -19.74297 -19.74297 1.1075671e-09 -2.977081e-08 5.0721785e-09 2.8021333e-08 -19.74297 0 Loop time of 10.6905 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7429687437 -19.7429704293 -19.7429704293 Force two-norm initial, final = 0.0128779 4.8082e-09 Force max component initial, final = 0.00906907 1.05554e-09 Final line search alpha, max atom move = 0.5 5.27769e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.487 | 10.487 | 10.487 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056459 | 0.056459 | 0.056459 | 0.0 | 0.53 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.01 Other | | 0.146 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135128 ave 135128 max 135128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135128 Ave neighs/atom = 1164.9 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 : 68213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68213 -19.742793 -19.742793 0.23850572 -2.0918644 2.201942 0.60543957 -19.742793 0 68300 -19.742795 -19.742795 0.010265978 -0.00050275658 0.031095967 0.00020472264 -19.742795 0 68400 -19.742795 -19.742795 -0.0017579494 -0.0083362398 0.010300299 -0.007237907 -19.742795 0 68500 -19.742795 -19.742795 -0.0097236392 0.0047060175 -0.002992103 -0.030884832 -19.742795 0 68600 -19.742795 -19.742795 -0.00074548439 -0.0013154616 -0.00090634981 -1.4641761e-05 -19.742795 0 68700 -19.742795 -19.742795 -9.5785615e-05 -0.00010144335 -6.8997054e-05 -0.00011691644 -19.742795 0 68800 -19.742795 -19.742795 2.5861566e-06 1.7709874e-05 1.4704136e-05 -2.465554e-05 -19.742795 0 68900 -19.742795 -19.742795 5.0898431e-06 6.7114979e-06 4.8822998e-06 3.6757316e-06 -19.742795 0 69000 -19.742795 -19.742795 -5.8795653e-07 -4.6503811e-06 -9.4603663e-07 3.8325482e-06 -19.742795 0 69036 -19.742795 -19.742795 1.8840408e-07 2.3538308e-06 2.0249417e-06 -3.8135603e-06 -19.742795 0 Loop time of 12.4523 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7427932796 -19.742795028 -19.742795028 Force two-norm initial, final = 0.0130257 2.06642e-08 Force max component initial, final = 0.00922631 1.59791e-08 Final line search alpha, max atom move = 1 1.59791e-08 Iterations, force evaluations = 823 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.215 | 12.215 | 12.215 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065785 | 0.065785 | 0.065785 | 0.0 | 0.53 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.01 Other | | 0.1705 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135128 ave 135128 max 135128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135128 Ave neighs/atom = 1164.9 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 : 69036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69036 -19.742509 -19.742509 0.33986582 -2.0785164 2.2081969 0.88991694 -19.742509 0 69100 -19.742511 -19.742511 0.031301692 0.043000747 0.057904305 -0.0069999774 -19.742511 0 69200 -19.742511 -19.742511 0.012569118 0.005274446 0.043747133 -0.011314226 -19.742511 0 69300 -19.742511 -19.742511 0.033544722 0.045247311 0.05253624 0.0028506144 -19.742511 0 69400 -19.742511 -19.742511 -4.8257233e-05 -0.00021074668 -0.00024308387 0.00030905886 -19.742511 0 69500 -19.742511 -19.742511 4.259835e-06 5.7025851e-06 4.1405249e-05 -3.4328329e-05 -19.742511 0 69600 -19.742511 -19.742511 -1.3214234e-05 -1.4739854e-05 -1.5850869e-05 -9.0519776e-06 -19.742511 0 69627 -19.742511 -19.742511 -5.6870942e-06 -1.4208642e-05 1.824814e-08 -2.8708887e-06 -19.742511 0 Loop time of 8.98687 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7425089013 -19.7425108356 -19.7425108356 Force two-norm initial, final = 0.0132987 6.16997e-08 Force max component initial, final = 0.00925258 5.95389e-08 Final line search alpha, max atom move = 1 5.95389e-08 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8163 | 8.8163 | 8.8163 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047326 | 0.047326 | 0.047326 | 0.0 | 0.53 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.01 Other | | 0.1226 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135095 ave 135095 max 135095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135095 Ave neighs/atom = 1164.61 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 : 69627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69627 -19.742122 -19.742122 0.44130978 -2.0700403 2.2122882 1.1816814 -19.742122 0 69700 -19.742124 -19.742124 -0.018038995 -0.027655245 -0.0033018448 -0.023159894 -19.742124 0 69800 -19.742125 -19.742125 -0.0035363006 0.015637356 -0.015634881 -0.010611376 -19.742125 0 69900 -19.742125 -19.742125 -0.0091443624 -0.015833437 -0.011024221 -0.00057542919 -19.742125 0 70000 -19.742125 -19.742125 -0.0051639949 0.0054876449 -0.012320615 -0.0086590144 -19.742125 0 70076 -19.742125 -19.742125 -2.1212876e-06 5.0572476e-06 -4.1643796e-06 -7.2567307e-06 -19.742125 0 Loop time of 6.8071 on 1 procs for 449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7421222585 -19.7421245224 -19.7421245224 Force two-norm initial, final = 0.0136934 7.04143e-08 Force max component initial, final = 0.0092698 3.04066e-08 Final line search alpha, max atom move = 0.5 1.52033e-08 Iterations, force evaluations = 449 897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6735 | 6.6735 | 6.6735 | 0.0 | 98.04 Neigh | 0.0039032 | 0.0039032 | 0.0039032 | 0.0 | 0.06 Comm | 0.03618 | 0.03618 | 0.03618 | 0.0 | 0.53 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.00 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.01 Other | | 0.09296 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135115 ave 135115 max 135115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135115 Ave neighs/atom = 1164.78 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70076 -19.74164 -19.74164 0.56893921 -2.0177201 2.2189368 1.505601 -19.74164 0 70100 -19.741643 -19.741643 0.21882843 -0.3708039 0.56541116 0.46187803 -19.741643 0 70200 -19.741643 -19.741643 0.014539066 -0.00086561804 0.010856363 0.033626453 -19.741643 0 70300 -19.741643 -19.741643 0.0040482552 -0.0011729794 0.0047423456 0.0085753994 -19.741643 0 70347 -19.741643 -19.741643 0.0004263762 0.0018357585 0.0017946186 -0.0023512484 -19.741643 0 Loop time of 4.11414 on 1 procs for 271 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7416404971 -19.7416432218 -19.7416432218 Force two-norm initial, final = 0.0141422 1.5228e-05 Force max component initial, final = 0.00929777 9.85213e-06 Final line search alpha, max atom move = 1 9.85213e-06 Iterations, force evaluations = 271 541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0314 | 4.0314 | 4.0314 | 0.0 | 97.99 Neigh | 0.0040269 | 0.0040269 | 0.0040269 | 0.0 | 0.10 Comm | 0.022048 | 0.022048 | 0.022048 | 0.0 | 0.54 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Other | | 0.05633 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135120 ave 135120 max 135120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135120 Ave neighs/atom = 1164.83 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70347 -19.741071 -19.741071 0.67356149 -1.978065 2.2203163 1.7784332 -19.741071 0 70400 -19.741074 -19.741074 -0.0018154996 -0.054675505 -0.0064530605 0.055682067 -19.741074 0 70500 -19.741074 -19.741074 0.0047241974 -0.0079260084 -0.030562425 0.052661025 -19.741074 0 70600 -19.741074 -19.741074 -0.00092136961 -0.035299724 -0.0022663039 0.034801919 -19.741074 0 70700 -19.741074 -19.741074 -0.047946983 -0.23260521 0.25711494 -0.16835068 -19.741074 0 70800 -19.741074 -19.741074 -0.0018170656 -0.0018063583 -0.0028041296 -0.00084070895 -19.741074 0 70900 -19.741074 -19.741074 2.5296008e-05 -6.8679438e-06 2.519326e-05 5.7562708e-05 -19.741074 0 71000 -19.741074 -19.741074 -7.0437264e-07 9.0200066e-06 4.0224581e-07 -1.153537e-05 -19.741074 0 71037 -19.741074 -19.741074 -5.4701213e-06 4.889336e-07 1.3257925e-06 -1.822509e-05 -19.741074 0 Loop time of 10.4604 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7410709261 -19.7410741614 -19.7410741614 Force two-norm initial, final = 0.0146141 8.29122e-08 Force max component initial, final = 0.00930369 7.63673e-08 Final line search alpha, max atom move = 1 7.63673e-08 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.257 | 10.257 | 10.257 | 0.0 | 98.06 Neigh | 0.0040281 | 0.0040281 | 0.0040281 | 0.0 | 0.04 Comm | 0.055344 | 0.055344 | 0.055344 | 0.0 | 0.53 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.00 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.01 Other | | 0.1428 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135120 ave 135120 max 135120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135120 Ave neighs/atom = 1164.83 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71037 -19.740421 -19.740421 0.76697285 -1.9447682 2.2129717 2.0327151 -19.740421 0 71100 -19.740425 -19.740425 0.03585688 0.022771736 0.051984131 0.032814773 -19.740425 0 71200 -19.740425 -19.740425 -0.0053695695 0.019650935 -0.028553811 -0.0072058327 -19.740425 0 71300 -19.740425 -19.740425 -0.0020750182 0.0010793059 -0.00056416284 -0.0067401978 -19.740425 0 71400 -19.740425 -19.740425 0.00055721644 0.0018027586 0.00092251917 -0.0010536284 -19.740425 0 71500 -19.740425 -19.740425 -0.00015133912 -0.00010857078 -0.00015386074 -0.00019158585 -19.740425 0 71600 -19.740425 -19.740425 1.2727539e-05 8.8926347e-06 9.0768283e-06 2.0213153e-05 -19.740425 0 71700 -19.740425 -19.740425 -3.4189994e-08 -2.7170389e-08 -6.8342757e-09 -6.8565319e-08 -19.740425 0 71759 -19.740425 -19.740425 -1.4440934e-09 -2.1265882e-09 -4.8757113e-09 2.6700193e-09 -19.740425 0 Loop time of 10.9349 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7404209917 -19.740424805 -19.740424805 Force two-norm initial, final = 0.0151096 3.19814e-11 Force max component initial, final = 0.00927308 2.04305e-11 Final line search alpha, max atom move = 1 2.04305e-11 Iterations, force evaluations = 722 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.723 | 10.723 | 10.723 | 0.0 | 98.06 Neigh | 0.0038898 | 0.0038898 | 0.0038898 | 0.0 | 0.04 Comm | 0.05779 | 0.05779 | 0.05779 | 0.0 | 0.53 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.01 Other | | 0.1492 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135104 ave 135104 max 135104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135104 Ave neighs/atom = 1164.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71759 -19.739698 -19.739698 0.87116723 -1.877564 2.2145433 2.2765224 -19.739698 0 71800 -19.739703 -19.739703 0.19008244 0.19599021 0.1995578 0.17469932 -19.739703 0 71900 -19.739703 -19.739703 0.012614805 -0.010970798 -0.0073710902 0.056186303 -19.739703 0 72000 -19.739703 -19.739703 -0.03205412 -0.049467415 -0.047722458 0.0010275117 -19.739703 0 72100 -19.739703 -19.739703 -0.0010734282 -0.00017789449 -0.00036158529 -0.0026808048 -19.739703 0 72117 -19.739703 -19.739703 -8.5740694e-07 -1.9670533e-05 -1.7125231e-05 3.4223543e-05 -19.739703 0 Loop time of 5.47412 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7396983353 -19.7397027545 -19.7397027545 Force two-norm initial, final = 0.0155872 7.36248e-07 Force max component initial, final = 0.00953957 1.83983e-07 Final line search alpha, max atom move = 0.5 9.19914e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3667 | 5.3667 | 5.3667 | 0.0 | 98.04 Neigh | 0.0039442 | 0.0039442 | 0.0039442 | 0.0 | 0.07 Comm | 0.028977 | 0.028977 | 0.028977 | 0.0 | 0.53 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.00 Modify | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Other | | 0.0741 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135048 ave 135048 max 135048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135048 Ave neighs/atom = 1164.21 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72117 -19.73891 -19.73891 0.93453258 -1.8526109 2.186763 2.4694456 -19.73891 0 72200 -19.738915 -19.738915 0.064423161 0.051252429 0.09790629 0.044110765 -19.738915 0 72300 -19.738915 -19.738915 -0.0060210031 -0.0045251368 -0.0087581498 -0.0047797227 -19.738915 0 72400 -19.738915 -19.738915 7.6869331e-06 -2.5911114e-05 2.3330192e-05 2.5641722e-05 -19.738915 0 72476 -19.738915 -19.738915 -1.9270376e-09 -1.8487166e-07 3.0939283e-07 -1.3030228e-07 -19.738915 0 Loop time of 5.43617 on 1 procs for 359 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7389104229 -19.7389154188 -19.7389154188 Force two-norm initial, final = 0.0159954 1.24393e-08 Force max component initial, final = 0.0103482 2.23917e-09 Final line search alpha, max atom move = 0.5 1.11958e-09 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3283 | 5.3283 | 5.3283 | 0.0 | 98.02 Neigh | 0.0039601 | 0.0039601 | 0.0039601 | 0.0 | 0.07 Comm | 0.029109 | 0.029109 | 0.029109 | 0.0 | 0.54 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Other | | 0.07437 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135040 ave 135040 max 135040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135040 Ave neighs/atom = 1164.14 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72476 -19.738065 -19.738065 1.0045621 -1.8128255 2.1674552 2.6590566 -19.738065 0 72500 -19.73807 -19.73807 -0.095714347 -0.044478849 -0.15377681 -0.088887383 -19.73807 0 72600 -19.73807 -19.73807 0.0036665384 0.0024581105 0.00082955608 0.0077119486 -19.73807 0 72700 -19.73807 -19.73807 -0.006500202 -0.0051349431 -0.0045347759 -0.009830887 -19.73807 0 72800 -19.73807 -19.73807 -0.0010356253 0.0021209743 0.0046368818 -0.0098647321 -19.73807 0 72900 -19.73807 -19.73807 -1.9933937e-05 0.00010006748 0.00010369417 -0.00026356346 -19.73807 0 73000 -19.73807 -19.73807 -5.5965579e-07 7.0205904e-06 9.1047165e-06 -1.7804274e-05 -19.73807 0 73100 -19.73807 -19.73807 7.6123216e-07 5.6482151e-06 1.494093e-06 -4.8586117e-06 -19.73807 0 73180 -19.73807 -19.73807 4.5684862e-07 -9.8684243e-08 -1.0566195e-08 1.4797963e-06 -19.73807 0 Loop time of 10.6593 on 1 procs for 704 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7380646362 -19.7380702133 -19.7380702133 Force two-norm initial, final = 0.0164159 9.12586e-09 Force max component initial, final = 0.0111431 6.20121e-09 Final line search alpha, max atom move = 0.5 3.1006e-09 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.452 | 10.452 | 10.452 | 0.0 | 98.06 Neigh | 0.0039439 | 0.0039439 | 0.0039439 | 0.0 | 0.04 Comm | 0.056559 | 0.056559 | 0.056559 | 0.0 | 0.53 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.00 Modify | 0.00059986 | 0.00059986 | 0.00059986 | 0.0 | 0.01 Other | | 0.1457 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135024 ave 135024 max 135024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135024 Ave neighs/atom = 1164 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73180 -19.737168 -19.737168 1.0548252 -1.7626722 2.1285915 2.7985562 -19.737168 0 73200 -19.737174 -19.737174 0.039582126 0.043306064 0.042551532 0.032888781 -19.737174 0 73300 -19.737174 -19.737174 -0.0010703043 -0.0028107727 -0.00027373711 -0.0001264031 -19.737174 0 73400 -19.737174 -19.737174 0.0020512367 0.0046439453 -0.0037307556 0.0052405205 -19.737174 0 73500 -19.737174 -19.737174 0.00026245069 0.0012552909 -0.00039302119 -7.4917651e-05 -19.737174 0 73502 -19.737174 -19.737174 -2.7323223e-05 -0.00016856572 5.9145931e-05 2.7450121e-05 -19.737174 0 Loop time of 4.88573 on 1 procs for 322 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7371682414 -19.7371743461 -19.7371743461 Force two-norm initial, final = 0.0166532 9.10854e-07 Force max component initial, final = 0.011728 7.0646e-07 Final line search alpha, max atom move = 1 7.0646e-07 Iterations, force evaluations = 322 643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7843 | 4.7843 | 4.7843 | 0.0 | 97.92 Neigh | 0.0080061 | 0.0080061 | 0.0080061 | 0.0 | 0.16 Comm | 0.026217 | 0.026217 | 0.026217 | 0.0 | 0.54 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.00 Modify | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.01 Other | | 0.06677 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134992 ave 134992 max 134992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134992 Ave neighs/atom = 1163.72 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 : 73502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73502 -19.736228 -19.736228 1.1272373 -1.7091019 2.1302023 2.9606115 -19.736228 0 73600 -19.736235 -19.736235 -0.12154284 -0.079349193 -0.16960489 -0.11567442 -19.736235 0 73700 -19.736235 -19.736235 0.0063807247 0.012200663 -0.0054787999 0.012420311 -19.736235 0 73800 -19.736235 -19.736235 5.8691583e-05 -0.0029725822 0.001495349 0.0016533079 -19.736235 0 73863 -19.736235 -19.736235 -1.3993257e-05 -1.3999424e-05 -1.4536079e-05 -1.3444267e-05 -19.736235 0 Loop time of 5.48632 on 1 procs for 361 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 = -19.7362282459 -19.7362348699 -19.7362348699 Force two-norm initial, final = 0.0170613 1.94248e-07 Force max component initial, final = 0.0124075 6.09185e-08 Final line search alpha, max atom move = 0.5 3.04593e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3733 | 5.3733 | 5.3733 | 0.0 | 97.94 Neigh | 0.0080249 | 0.0080249 | 0.0080249 | 0.0 | 0.15 Comm | 0.029358 | 0.029358 | 0.029358 | 0.0 | 0.54 Output | 8.7738e-05 | 8.7738e-05 | 8.7738e-05 | 0.0 | 0.00 Modify | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.01 Other | | 0.07521 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134984 ave 134984 max 134984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134984 Ave neighs/atom = 1163.66 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 : 73863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73863 -19.735252 -19.735252 1.1575756 -1.6712971 2.0820154 3.0620086 -19.735252 0 73900 -19.735258 -19.735258 -0.03807664 0.021325381 -0.013025389 -0.12252991 -19.735258 0 74000 -19.735259 -19.735259 0.00020884211 0.00099736778 0.00013759416 -0.00050843561 -19.735259 0 74100 -19.735259 -19.735259 7.7744989e-05 -5.6582172e-05 8.3669482e-05 0.00020614766 -19.735259 0 74175 -19.735259 -19.735259 -1.3607712e-05 -8.7534222e-06 -1.4346362e-05 -1.7723351e-05 -19.735259 0 Loop time of 4.74626 on 1 procs for 312 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7352515171 -19.7352585629 -19.7352585629 Force two-norm initial, final = 0.0172181 1.18597e-07 Force max component initial, final = 0.0128328 7.42774e-08 Final line search alpha, max atom move = 1 7.42774e-08 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6435 | 4.6435 | 4.6435 | 0.0 | 97.84 Neigh | 0.011877 | 0.011877 | 0.011877 | 0.0 | 0.25 Comm | 0.025706 | 0.025706 | 0.025706 | 0.0 | 0.54 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Other | | 0.06479 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134955 ave 134955 max 134955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134955 Ave neighs/atom = 1163.41 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 : 74175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74175 -19.734245 -19.734245 1.2030216 -1.6120519 2.0465575 3.1745592 -19.734245 0 74200 -19.734251 -19.734251 -0.018193163 -0.0066985044 0.036722676 -0.08460366 -19.734251 0 74300 -19.734252 -19.734252 -0.0082614835 -0.01488428 -0.0053936967 -0.0045064732 -19.734252 0 74400 -19.734252 -19.734252 0.0015563665 0.0060098695 0.0048785873 -0.0062193573 -19.734252 0 74500 -19.734252 -19.734252 2.4357244e-05 7.0828162e-05 4.4925886e-05 -4.2682317e-05 -19.734252 0 74600 -19.734252 -19.734252 -3.355923e-05 -0.00018378053 -0.00010478787 0.00018789071 -19.734252 0 74700 -19.734252 -19.734252 -7.763235e-06 -3.3738677e-05 -4.7643679e-05 5.8092651e-05 -19.734252 0 74800 -19.734252 -19.734252 -8.5272637e-07 -8.0908506e-06 -3.7406689e-06 9.2733403e-06 -19.734252 0 74884 -19.734252 -19.734252 6.5410097e-10 -2.3302907e-08 -1.9903275e-08 4.5168485e-08 -19.734252 0 Loop time of 10.7453 on 1 procs for 709 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 = -19.7342445187 -19.7342519517 -19.7342519517 Force two-norm initial, final = 0.0174128 5.16354e-10 Force max component initial, final = 0.0133049 1.89304e-10 Final line search alpha, max atom move = 0.5 9.4652e-11 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.528 | 10.528 | 10.528 | 0.0 | 97.98 Neigh | 0.011653 | 0.011653 | 0.011653 | 0.0 | 0.11 Comm | 0.057589 | 0.057589 | 0.057589 | 0.0 | 0.54 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.01 Other | | 0.1469 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134900 ave 134900 max 134900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134900 Ave neighs/atom = 1162.93 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 : 74884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74884 -19.733214 -19.733214 1.2221658 -1.5632078 2.0005031 3.2292023 -19.733214 0 74900 -19.73322 -19.73322 -0.068202293 -0.10758162 -0.3729188 0.27589354 -19.73322 0 75000 -19.733221 -19.733221 0.073098561 0.13270092 -0.027981074 0.11457584 -19.733221 0 75100 -19.733221 -19.733221 -0.028308177 0.058276072 -0.043396418 -0.099804185 -19.733221 0 75200 -19.733221 -19.733221 0.013856873 -0.0061256886 0.0060841384 0.041612169 -19.733221 0 75300 -19.733221 -19.733221 0.00036324036 0.00054617912 -0.0001281446 0.00067168656 -19.733221 0 75353 -19.733221 -19.733221 7.9444337e-05 0.00038041439 0.00020670547 -0.00034878685 -19.733221 0 Loop time of 7.11825 on 1 procs for 469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7332135008 -19.7332212306 -19.7332212306 Force two-norm initial, final = 0.0174266 3.26742e-06 Force max component initial, final = 0.0135344 1.59451e-06 Final line search alpha, max atom move = 1 1.59451e-06 Iterations, force evaluations = 469 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9696 | 6.9696 | 6.9696 | 0.0 | 97.91 Neigh | 0.012118 | 0.012118 | 0.012118 | 0.0 | 0.17 Comm | 0.038481 | 0.038481 | 0.038481 | 0.0 | 0.54 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.00 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.01 Other | | 0.09755 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134899 ave 134899 max 134899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134899 Ave neighs/atom = 1162.92 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 : 75353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75353 -19.732164 -19.732164 1.2608843 -1.5190783 1.9645894 3.3371418 -19.732164 0 75400 -19.732172 -19.732172 -0.25763792 -0.28163679 -0.11186554 -0.37941143 -19.732172 0 75500 -19.732172 -19.732172 0.014233396 -0.11288395 0.14900015 0.006583987 -19.732172 0 75600 -19.732172 -19.732172 0.0021714509 0.0057347952 -0.0013532047 0.0021327621 -19.732172 0 75700 -19.732172 -19.732172 0.0025309673 0.0006593074 0.0038343356 0.0030992591 -19.732172 0 75800 -19.732172 -19.732172 0.00013412491 0.00054163964 0.00032621216 -0.00046547705 -19.732172 0 75900 -19.732172 -19.732172 -8.180156e-07 1.4714567e-07 -2.3922859e-06 -2.089066e-07 -19.732172 0 76000 -19.732172 -19.732172 -1.1642992e-06 -3.3088563e-07 -9.6018015e-07 -2.2018318e-06 -19.732172 0 76100 -19.732172 -19.732172 9.402279e-09 6.2908943e-08 -8.9333003e-09 -2.5768806e-08 -19.732172 0 76200 -19.732172 -19.732172 -3.0114254e-08 -3.5932517e-08 -2.6266901e-08 -2.8143344e-08 -19.732172 0 76217 -19.732172 -19.732172 5.7915321e-08 9.8299274e-08 1.3177151e-08 6.2269536e-08 -19.732172 0 Loop time of 13.087 on 1 procs for 864 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7321644296 -19.7321724307 -19.7321724307 Force two-norm initial, final = 0.01765 4.9131e-10 Force max component initial, final = 0.0139872 4.12037e-10 Final line search alpha, max atom move = 1 4.12037e-10 Iterations, force evaluations = 864 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.829 | 12.829 | 12.829 | 0.0 | 98.03 Neigh | 0.0081193 | 0.0081193 | 0.0081193 | 0.0 | 0.06 Comm | 0.069511 | 0.069511 | 0.069511 | 0.0 | 0.53 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.00074315 | 0.00074315 | 0.00074315 | 0.0 | 0.01 Other | | 0.1791 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134899 ave 134899 max 134899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134899 Ave neighs/atom = 1162.92 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 : 76217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76217 -19.731103 -19.731103 1.2738457 -1.4612022 1.9221974 3.3605418 -19.731103 0 76300 -19.731111 -19.731111 0.059150888 0.025437685 0.078597143 0.073417835 -19.731111 0 76400 -19.731111 -19.731111 -0.007530752 -0.036148379 -0.029778445 0.043334569 -19.731111 0 76500 -19.731111 -19.731111 -0.054971383 -0.071145012 -0.043965658 -0.049803479 -19.731111 0 76600 -19.731111 -19.731111 -0.0032809354 0.0043934017 -0.0028395261 -0.011396682 -19.731111 0 76700 -19.731111 -19.731111 0.0016214442 0.00020890656 0.0017896451 0.0028657809 -19.731111 0 76800 -19.731111 -19.731111 -0.0015625693 -0.0017278916 -0.0016771907 -0.0012826256 -19.731111 0 76900 -19.731111 -19.731111 0.00025625935 0.00059457906 0.00027184324 -9.7644253e-05 -19.731111 0 77000 -19.731111 -19.731111 9.3302255e-07 -4.6555978e-06 7.1675077e-06 2.8715779e-07 -19.731111 0 77100 -19.731111 -19.731111 -4.2406665e-07 -9.8886991e-07 1.9270832e-07 -4.7603836e-07 -19.731111 0 77200 -19.731111 -19.731111 7.047426e-07 5.4821758e-08 1.4826973e-06 5.7670869e-07 -19.731111 0 77277 -19.731111 -19.731111 2.1140671e-08 -3.4933956e-08 -3.5579205e-07 4.5414802e-07 -19.731111 0 Loop time of 16.0501 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7311028641 -19.7311110118 -19.7311110118 Force two-norm initial, final = 0.0175653 2.43258e-09 Force max component initial, final = 0.0140858 1.90355e-09 Final line search alpha, max atom move = 1 1.90355e-09 Iterations, force evaluations = 1060 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.736 | 15.736 | 15.736 | 0.0 | 98.04 Neigh | 0.0078576 | 0.0078576 | 0.0078576 | 0.0 | 0.05 Comm | 0.085253 | 0.085253 | 0.085253 | 0.0 | 0.53 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.01 Other | | 0.2195 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134875 ave 134875 max 134875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134875 Ave neighs/atom = 1162.72 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 : 77277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77277 -19.730034 -19.730034 1.2920027 -1.4013448 1.8757316 3.4016213 -19.730034 0 77300 -19.730041 -19.730041 -0.099387231 -0.37151079 0.078338374 -0.0049892755 -19.730041 0 77400 -19.730042 -19.730042 -0.0028806114 -0.014939529 0.027758941 -0.021461246 -19.730042 0 77500 -19.730042 -19.730042 0.014008321 0.0011945826 0.023734365 0.017096016 -19.730042 0 77600 -19.730042 -19.730042 -0.00065016177 -0.0025351252 -0.0014467709 0.0020314108 -19.730042 0 77700 -19.730042 -19.730042 2.7430287e-05 -1.0395794e-06 -1.1294508e-05 9.4624949e-05 -19.730042 0 77800 -19.730042 -19.730042 4.9639664e-06 8.6896615e-06 4.565815e-06 1.6364226e-06 -19.730042 0 77900 -19.730042 -19.730042 1.69305e-06 -3.7593601e-06 5.2066921e-06 3.6318181e-06 -19.730042 0 77993 -19.730042 -19.730042 1.8689333e-09 -8.7453089e-11 1.2396093e-09 4.4546435e-09 -19.730042 0 Loop time of 10.8468 on 1 procs for 716 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 = -19.7300339754 -19.7300422558 -19.7300422558 Force two-norm initial, final = 0.0175339 3.77847e-11 Force max component initial, final = 0.0142585 1.86722e-11 Final line search alpha, max atom move = 0.5 9.33611e-12 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.628 | 10.628 | 10.628 | 0.0 | 97.98 Neigh | 0.01188 | 0.01188 | 0.01188 | 0.0 | 0.11 Comm | 0.057784 | 0.057784 | 0.057784 | 0.0 | 0.53 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.01 Other | | 0.1481 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134875 ave 134875 max 134875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134875 Ave neighs/atom = 1162.72 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 : 77993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77993 -19.728963 -19.728963 1.2889937 -1.3606141 1.8270496 3.4005457 -19.728963 0 78000 -19.728969 -19.728969 -0.30380926 -0.40914702 -0.31781502 -0.18446573 -19.728969 0 78100 -19.728971 -19.728971 -0.067828056 0.11710931 -0.17283736 -0.14775611 -19.728971 0 78200 -19.728971 -19.728971 0.014109443 0.021406069 0.010931223 0.0099910369 -19.728971 0 78300 -19.728971 -19.728971 0.0010343177 0.0003217098 0.0017350955 0.0010461477 -19.728971 0 78369 -19.728971 -19.728971 6.1466134e-05 -0.00012417469 0.00047867912 -0.00017010603 -19.728971 0 Loop time of 5.70507 on 1 procs for 376 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7289628456 -19.7289711179 -19.7289711179 Force two-norm initial, final = 0.0173846 2.62642e-06 Force max component initial, final = 0.0142545 2.00657e-06 Final line search alpha, max atom move = 1 2.00657e-06 Iterations, force evaluations = 376 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5838 | 5.5838 | 5.5838 | 0.0 | 97.87 Neigh | 0.011925 | 0.011925 | 0.011925 | 0.0 | 0.21 Comm | 0.030976 | 0.030976 | 0.030976 | 0.0 | 0.54 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.00 Modify | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.01 Other | | 0.07797 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134907 ave 134907 max 134907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134907 Ave neighs/atom = 1162.99 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 : 78369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78369 -19.727894 -19.727894 1.2881787 -1.3107952 1.7770986 3.3982326 -19.727894 0 78400 -19.727901 -19.727901 -0.13132379 -0.18374383 -0.032873793 -0.17735375 -19.727901 0 78500 -19.727902 -19.727902 -0.11231626 -0.15852332 -0.081829201 -0.096596265 -19.727902 0 78600 -19.727902 -19.727902 0.0050120482 0.015989411 -0.038828066 0.037874799 -19.727902 0 78700 -19.727902 -19.727902 0.001451131 0.0059446986 -0.0049715319 0.0033802263 -19.727902 0 78800 -19.727902 -19.727902 0.00098397163 -0.0055106022 0.0013738052 0.0070887118 -19.727902 0 78900 -19.727902 -19.727902 0.00023804968 0.00036792926 0.00015592423 0.00019029555 -19.727902 0 79000 -19.727902 -19.727902 0.00012753857 0.00018152838 0.00019887434 2.2129847e-06 -19.727902 0 79100 -19.727902 -19.727902 -2.9893867e-06 -4.8962924e-06 -5.3524679e-06 1.2806003e-06 -19.727902 0 79200 -19.727902 -19.727902 5.0284884e-06 1.194125e-05 4.2420316e-06 -1.0978166e-06 -19.727902 0 79300 -19.727902 -19.727902 -1.0017908e-09 -8.8340168e-10 -1.0890015e-09 -1.0329691e-09 -19.727902 0 79371 -19.727902 -19.727902 -9.1377456e-11 -2.9239748e-10 4.5142552e-11 -2.6877442e-11 -19.727902 0 Loop time of 15.1737 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7278938371 -19.7279020717 -19.7279020717 Force two-norm initial, final = 0.0172175 1.31293e-12 Force max component initial, final = 0.0142453 1.22579e-12 Final line search alpha, max atom move = 1 1.22579e-12 Iterations, force evaluations = 1002 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.871 | 14.871 | 14.871 | 0.0 | 98.01 Neigh | 0.011893 | 0.011893 | 0.011893 | 0.0 | 0.08 Comm | 0.080987 | 0.080987 | 0.080987 | 0.0 | 0.53 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.00084496 | 0.00084496 | 0.00084496 | 0.0 | 0.01 Other | | 0.2082 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134895 ave 134895 max 134895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134895 Ave neighs/atom = 1162.89 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 : 79371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79371 -19.726831 -19.726831 1.2896244 -1.2544001 1.734219 3.3890544 -19.726831 0 79400 -19.726839 -19.726839 0.1469349 0.33165681 -0.0022139962 0.11136189 -19.726839 0 79500 -19.726839 -19.726839 -0.0048612953 -0.007339162 -0.011483833 0.0042391093 -19.726839 0 79600 -19.726839 -19.726839 0.0026379603 0.010310941 0.0024528717 -0.0048499319 -19.726839 0 79700 -19.726839 -19.726839 -0.00096950805 0.0012700817 -0.00077434571 -0.0034042601 -19.726839 0 79800 -19.726839 -19.726839 -0.0013495871 -0.0003195853 -0.0011918395 -0.0025373367 -19.726839 0 79900 -19.726839 -19.726839 -0.00031038227 -0.0015275537 0.00025544533 0.0003409616 -19.726839 0 80000 -19.726839 -19.726839 0.00018342212 -0.00034082492 0.0016888438 -0.00079775252 -19.726839 0 80046 -19.726839 -19.726839 -0.00011532645 -0.00046071404 0.00046548011 -0.0003507454 -19.726839 0 Loop time of 10.227 on 1 procs for 675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7268312819 -19.7268394307 -19.7268394307 Force two-norm initial, final = 0.0170323 3.16225e-06 Force max component initial, final = 0.0142073 1.95138e-06 Final line search alpha, max atom move = 1 1.95138e-06 Iterations, force evaluations = 675 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.02 | 10.02 | 10.02 | 0.0 | 97.97 Neigh | 0.011875 | 0.011875 | 0.011875 | 0.0 | 0.12 Comm | 0.05478 | 0.05478 | 0.05478 | 0.0 | 0.54 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.01 Other | | 0.14 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134895 ave 134895 max 134895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134895 Ave neighs/atom = 1162.89 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 : 80046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80046 -19.725779 -19.725779 1.2747816 -1.2036076 1.6730021 3.3549503 -19.725779 0 80100 -19.725787 -19.725787 0.071857757 0.18544722 0.11821526 -0.088089215 -19.725787 0 80200 -19.725787 -19.725787 8.8759319e-05 0.0010890542 -0.0025760943 0.001753318 -19.725787 0 80300 -19.725787 -19.725787 -0.00084738829 0.00025226603 -0.0019029312 -0.00089149973 -19.725787 0 80385 -19.725787 -19.725787 -0.00063100708 -0.0010563011 -0.00016112224 -0.00067559795 -19.725787 0 Loop time of 5.14657 on 1 procs for 339 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7257791867 -19.725787179 -19.725787179 Force two-norm initial, final = 0.0167355 6.59996e-06 Force max component initial, final = 0.0140648 4.42854e-06 Final line search alpha, max atom move = 1 4.42854e-06 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0401 | 5.0401 | 5.0401 | 0.0 | 97.93 Neigh | 0.0080311 | 0.0080311 | 0.0080311 | 0.0 | 0.16 Comm | 0.02768 | 0.02768 | 0.02768 | 0.0 | 0.54 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.01 Other | | 0.07033 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134903 ave 134903 max 134903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134903 Ave neighs/atom = 1162.96 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 : 80385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80385 -19.724741 -19.724741 1.2702324 -1.1373906 1.6195356 3.3285521 -19.724741 0 80400 -19.724747 -19.724747 0.12112243 0.08076073 0.14994083 0.13266571 -19.724747 0 80500 -19.724749 -19.724749 0.00068127253 0.040952001 -0.035523469 -0.003384715 -19.724749 0 80600 -19.724749 -19.724749 -0.00061062579 -0.00037952412 -0.00017996592 -0.0012723873 -19.724749 0 80700 -19.724749 -19.724749 3.3684643e-06 2.2920346e-05 -1.329635e-05 4.8139625e-07 -19.724749 0 80740 -19.724749 -19.724749 -7.2274399e-09 -3.1608885e-07 -8.2001416e-08 3.7640795e-07 -19.724749 0 Loop time of 5.41908 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7247411457 -19.7247489381 -19.7247489381 Force two-norm initial, final = 0.0164618 2.76939e-08 Force max component initial, final = 0.0139546 5.44701e-09 Final line search alpha, max atom move = 0.5 2.72351e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.308 | 5.308 | 5.308 | 0.0 | 97.95 Neigh | 0.0078857 | 0.0078857 | 0.0078857 | 0.0 | 0.15 Comm | 0.028966 | 0.028966 | 0.028966 | 0.0 | 0.53 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.01 Other | | 0.07377 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134903 ave 134903 max 134903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134903 Ave neighs/atom = 1162.96 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 : 80740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80740 -19.723721 -19.723721 1.2323127 -1.1246526 1.5598401 3.2617507 -19.723721 0 80800 -19.723728 -19.723728 0.24058511 0.30671893 0.25458977 0.16044663 -19.723728 0 80900 -19.723728 -19.723728 -0.00064001725 0.009810323 -0.021750322 0.010019947 -19.723728 0 81000 -19.723728 -19.723728 0.0025143996 0.00038708268 0.0030630002 0.004093116 -19.723728 0 81100 -19.723728 -19.723728 0.0019241838 0.0029179639 0.00014233094 0.0027122566 -19.723728 0 81200 -19.723728 -19.723728 0.00052096617 0.00047500922 0.00029829509 0.00078959419 -19.723728 0 81210 -19.723728 -19.723728 6.0348437e-05 -0.00025743263 0.00027791364 0.0001605643 -19.723728 0 Loop time of 7.13094 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7237205876 -19.7237281245 -19.7237281245 Force two-norm initial, final = 0.0160994 2.38588e-06 Force max component initial, final = 0.0136751 1.16519e-06 Final line search alpha, max atom move = 1 1.16519e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9865 | 6.9865 | 6.9865 | 0.0 | 97.97 Neigh | 0.0078931 | 0.0078931 | 0.0078931 | 0.0 | 0.11 Comm | 0.038129 | 0.038129 | 0.038129 | 0.0 | 0.53 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.00 Modify | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.01 Other | | 0.09787 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14007 ave 14007 max 14007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134859 ave 134859 max 134859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134859 Ave neighs/atom = 1162.58 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 : 81210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81210 -19.722721 -19.722721 1.2089806 -1.0710184 1.5028145 3.1951456 -19.722721 0 81300 -19.722728 -19.722728 0.0043911362 0.0035722281 0.011336505 -0.001735324 -19.722728 0 81400 -19.722728 -19.722728 0.00059538976 0.0013145032 0.00076983145 -0.00029816531 -19.722728 0 81500 -19.722728 -19.722728 -8.3372424e-05 -8.7188775e-05 -0.00013138806 -3.1540435e-05 -19.722728 0 81600 -19.722728 -19.722728 2.4578871e-06 3.0018307e-05 -2.4087129e-05 1.4424835e-06 -19.722728 0 81700 -19.722728 -19.722728 1.6453336e-05 1.4937495e-05 1.3941524e-05 2.0480988e-05 -19.722728 0 81775 -19.722728 -19.722728 -1.2180092e-06 -2.2518756e-06 -1.9790499e-06 5.7689789e-07 -19.722728 0 Loop time of 8.61662 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.722720515 -19.7227277603 -19.7227277603 Force two-norm initial, final = 0.015692 1.64231e-08 Force max component initial, final = 0.0133963 9.44193e-09 Final line search alpha, max atom move = 1 9.44193e-09 Iterations, force evaluations = 565 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4452 | 8.4452 | 8.4452 | 0.0 | 98.01 Neigh | 0.0078726 | 0.0078726 | 0.0078726 | 0.0 | 0.09 Comm | 0.045769 | 0.045769 | 0.045769 | 0.0 | 0.53 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.01 Other | | 0.1172 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14007 ave 14007 max 14007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134851 ave 134851 max 134851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134851 Ave neighs/atom = 1162.51 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 : 81775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81775 -19.721744 -19.721744 1.1820171 -1.0218059 1.4378056 3.1300517 -19.721744 0 81800 -19.72175 -19.72175 -0.0019122415 0.11456084 -0.2499325 0.12963493 -19.72175 0 81900 -19.721751 -19.721751 0.013964224 0.10139966 -0.027697885 -0.031809103 -19.721751 0 82000 -19.721751 -19.721751 -0.0067007442 -0.012303253 0.002957432 -0.010756411 -19.721751 0 82100 -19.721751 -19.721751 0.0041395892 0.0013884275 0.0066335626 0.0043967775 -19.721751 0 82200 -19.721751 -19.721751 0.00018999039 -0.00032549964 0.00013986167 0.00075560913 -19.721751 0 82300 -19.721751 -19.721751 -2.2779344e-05 -0.00013014632 0.00011021289 -4.8404607e-05 -19.721751 0 82400 -19.721751 -19.721751 -1.451606e-06 -1.2872065e-06 -6.2060036e-07 -2.447011e-06 -19.721751 0 82484 -19.721751 -19.721751 1.7258599e-09 -2.1400146e-09 1.3379735e-08 -6.0621408e-09 -19.721751 0 Loop time of 10.7376 on 1 procs for 709 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 = -19.7217437057 -19.7217506388 -19.7217506388 Force two-norm initial, final = 0.0152821 3.22568e-09 Force max component initial, final = 0.0131238 7.15457e-10 Final line search alpha, max atom move = 0.5 3.57729e-10 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.524 | 10.524 | 10.524 | 0.0 | 98.01 Neigh | 0.008147 | 0.008147 | 0.008147 | 0.0 | 0.08 Comm | 0.057398 | 0.057398 | 0.057398 | 0.0 | 0.53 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.01 Other | | 0.147 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14007 ave 14007 max 14007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134840 ave 134840 max 134840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134840 Ave neighs/atom = 1162.41 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 : 82484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82484 -19.720793 -19.720793 1.1670298 -0.9703121 1.4065192 3.0648824 -19.720793 0 82500 -19.720798 -19.720798 -0.32440175 -0.36080851 -0.5230388 -0.089357941 -19.720798 0 82600 -19.720799 -19.720799 -0.029108771 -0.056588629 -0.022464561 -0.0082731239 -19.720799 0 82700 -19.720799 -19.720799 -0.01697261 0.010917824 -0.034903767 -0.026931888 -19.720799 0 82800 -19.720799 -19.720799 0.0016537496 -0.0063376611 0.013833 -0.00253409 -19.720799 0 82900 -19.720799 -19.720799 -2.0882544e-05 1.2681101e-05 -5.1451082e-06 -7.0183626e-05 -19.720799 0 83000 -19.720799 -19.720799 -3.7934295e-06 -8.2259756e-06 -3.2433477e-05 2.9279164e-05 -19.720799 0 83100 -19.720799 -19.720799 -1.8580599e-06 -9.6800513e-06 1.5439377e-05 -1.1333505e-05 -19.720799 0 83190 -19.720799 -19.720799 -5.6429397e-10 -5.7154336e-10 -1.4029389e-09 2.8160034e-10 -19.720799 0 Loop time of 10.7322 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7207927438 -19.7207993478 -19.7207993478 Force two-norm initial, final = 0.0149254 3.19092e-10 Force max component initial, final = 0.012851 7.35469e-11 Final line search alpha, max atom move = 0.5 3.67735e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.52 | 10.52 | 10.52 | 0.0 | 98.02 Neigh | 0.0080738 | 0.0080738 | 0.0080738 | 0.0 | 0.08 Comm | 0.057265 | 0.057265 | 0.057265 | 0.0 | 0.53 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.00 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.01 Other | | 0.1465 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14007 ave 14007 max 14007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134848 ave 134848 max 134848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134848 Ave neighs/atom = 1162.48 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 : 83190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83190 -19.71987 -19.71987 1.1300698 -0.90929214 1.3299585 2.9695429 -19.71987 0 83200 -19.719874 -19.719874 -0.74374207 -1.1804755 -0.11570109 -0.93504957 -19.719874 0 83300 -19.719876 -19.719876 -0.026177051 -0.034162663 0.14266414 -0.18703263 -19.719876 0 83400 -19.719876 -19.719876 -0.0035141753 -0.006666653 -0.0028783487 -0.00099752423 -19.719876 0 83500 -19.719876 -19.719876 0.00087861631 0.00059164926 -0.0015543756 0.0035985753 -19.719876 0 83600 -19.719876 -19.719876 -0.00015911606 -0.00026811083 5.3030594e-05 -0.00026226795 -19.719876 0 83700 -19.719876 -19.719876 9.7527844e-05 8.0884651e-05 0.00011336959 9.832929e-05 -19.719876 0 83800 -19.719876 -19.719876 3.8059608e-06 -6.9637668e-05 1.3320506e-05 6.7735045e-05 -19.719876 0 83896 -19.719876 -19.719876 2.3852345e-09 -2.4183861e-09 2.8815715e-09 6.6925181e-09 -19.719876 0 Loop time of 10.7022 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7198700331 -19.7198762613 -19.7198762613 Force two-norm initial, final = 0.0143741 4.10101e-09 Force max component initial, final = 0.0124516 8.4256e-10 Final line search alpha, max atom move = 0.5 4.2128e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.49 | 10.49 | 10.49 | 0.0 | 98.01 Neigh | 0.0078902 | 0.0078902 | 0.0078902 | 0.0 | 0.07 Comm | 0.05724 | 0.05724 | 0.05724 | 0.0 | 0.53 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.01 Other | | 0.1466 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134856 ave 134856 max 134856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134856 Ave neighs/atom = 1162.55 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 : 83896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83896 -19.718978 -19.718978 1.0941325 -0.86799146 1.2743083 2.8760806 -19.718978 0 83900 -19.718978 -19.718978 -0.91507626 -1.7758655 -1.5761141 0.60675082 -19.718978 0 84000 -19.718984 -19.718984 0.023781859 0.019115895 0.041787699 0.010441981 -19.718984 0 84100 -19.718984 -19.718984 0.0066752775 0.0056427405 0.0085663398 0.0058167523 -19.718984 0 84200 -19.718984 -19.718984 0.0057377068 0.0052447613 0.0045298659 0.0074384931 -19.718984 0 84300 -19.718984 -19.718984 -0.0021726044 -0.0066752971 0.00016911803 -1.1634001e-05 -19.718984 0 84400 -19.718984 -19.718984 0.00020915937 0.00017528438 0.00020813591 0.00024405783 -19.718984 0 84492 -19.718984 -19.718984 1.2119798e-05 -5.1665288e-05 4.1750884e-05 4.6273798e-05 -19.718984 0 Loop time of 9.01348 on 1 procs for 596 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7189777797 -19.7189836249 -19.7189836249 Force two-norm initial, final = 0.0138858 3.40624e-07 Force max component initial, final = 0.0120601 2.16655e-07 Final line search alpha, max atom move = 1 2.16655e-07 Iterations, force evaluations = 596 1189 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8329 | 8.8329 | 8.8329 | 0.0 | 98.00 Neigh | 0.0078359 | 0.0078359 | 0.0078359 | 0.0 | 0.09 Comm | 0.048288 | 0.048288 | 0.048288 | 0.0 | 0.54 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.01 Other | | 0.1237 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14007 ave 14007 max 14007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134840 ave 134840 max 134840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134840 Ave neighs/atom = 1162.41 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 : 84492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84492 -19.718118 -19.718118 1.059543 -0.82780234 1.229301 2.7771302 -19.718118 0 84500 -19.718122 -19.718122 0.043500804 0.014848852 -0.059555708 0.17520927 -19.718122 0 84600 -19.718123 -19.718123 0.0069828286 0.02115108 -0.037388815 0.037186221 -19.718123 0 84700 -19.718123 -19.718123 -0.0027106765 0.01739258 -0.01598033 -0.0095442791 -19.718123 0 84800 -19.718123 -19.718123 -0.0039943908 0.0016299491 -0.0050858499 -0.0085272714 -19.718123 0 84900 -19.718123 -19.718123 -0.00081171345 -0.0011618758 -0.0011874433 -8.5821204e-05 -19.718123 0 85000 -19.718123 -19.718123 0.0039270712 0.0047002083 0.0043255956 0.0027554096 -19.718123 0 85100 -19.718123 -19.718123 -0.0012007922 -0.0010881765 -0.0010834276 -0.0014307724 -19.718123 0 85200 -19.718123 -19.718123 -0.0017891793 -0.001800718 -0.0015888842 -0.0019779357 -19.718123 0 85300 -19.718123 -19.718123 -0.00015745309 -0.00035486173 -0.00015466677 3.7169216e-05 -19.718123 0 85324 -19.718123 -19.718123 8.3971443e-05 0.00032033077 -0.00088612706 0.00081771062 -19.718123 0 Loop time of 12.5689 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7181178517 -19.7181233063 -19.7181233063 Force two-norm initial, final = 0.0133953 5.29621e-06 Force max component initial, final = 0.0116456 3.71595e-06 Final line search alpha, max atom move = 1 3.71595e-06 Iterations, force evaluations = 832 1659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.32 | 12.32 | 12.32 | 0.0 | 98.02 Neigh | 0.0078843 | 0.0078843 | 0.0078843 | 0.0 | 0.06 Comm | 0.067068 | 0.067068 | 0.067068 | 0.0 | 0.53 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.01 Other | | 0.1725 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134848 ave 134848 max 134848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134848 Ave neighs/atom = 1162.48 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 : 85324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85324 -19.717292 -19.717292 1.0037859 -0.80084925 1.1487573 2.6634497 -19.717292 0 85400 -19.717297 -19.717297 -0.045019594 -0.039345826 -0.040021465 -0.05569149 -19.717297 0 85500 -19.717297 -19.717297 -0.00020834529 0.001576173 0.00022973 -0.0024309389 -19.717297 0 85600 -19.717297 -19.717297 -3.9980655e-05 -5.0896663e-05 -3.1681334e-05 -3.7363968e-05 -19.717297 0 85684 -19.717297 -19.717297 1.4055646e-08 2.9746102e-06 -4.3031765e-06 1.3707332e-06 -19.717297 0 Loop time of 5.44752 on 1 procs for 360 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 = -19.7172920042 -19.7172970469 -19.7172970469 Force two-norm initial, final = 0.0128078 4.74169e-08 Force max component initial, final = 0.0111692 1.80458e-08 Final line search alpha, max atom move = 0.5 9.02288e-09 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3353 | 5.3353 | 5.3353 | 0.0 | 97.94 Neigh | 0.0078456 | 0.0078456 | 0.0078456 | 0.0 | 0.14 Comm | 0.029268 | 0.029268 | 0.029268 | 0.0 | 0.54 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.01 Other | | 0.07464 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134848 ave 134848 max 134848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134848 Ave neighs/atom = 1162.48 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 : 85684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85684 -19.716502 -19.716502 0.97613542 -0.73519679 1.100289 2.5633141 -19.716502 0 85700 -19.716506 -19.716506 -0.021825915 0.10768133 -0.19399162 0.020832545 -19.716506 0 85800 -19.716506 -19.716506 -0.0041972614 -0.012222906 -0.006757252 0.0063883742 -19.716506 0 85900 -19.716506 -19.716506 -0.0033109154 -0.0047981721 0.00086247458 -0.0059970488 -19.716506 0 86000 -19.716506 -19.716506 0.0038007711 0.0072869264 0.0029561509 0.001159236 -19.716506 0 86100 -19.716506 -19.716506 2.5454649e-06 -3.1625316e-05 -3.3326077e-06 4.2594319e-05 -19.716506 0 86200 -19.716506 -19.716506 2.6110181e-08 7.4649567e-07 -1.0949299e-07 -5.5867214e-07 -19.716506 0 86300 -19.716506 -19.716506 5.0867221e-09 -9.1912847e-08 1.281445e-08 9.4358563e-08 -19.716506 0 86400 -19.716506 -19.716506 1.2089241e-08 2.0913547e-08 6.0604258e-10 1.4748134e-08 -19.716506 0 86500 -19.716506 -19.716506 4.749163e-10 2.0013756e-09 2.0440334e-09 -2.6206601e-09 -19.716506 0 86518 -19.716506 -19.716506 8.5947166e-10 6.7894858e-10 1.9636204e-10 1.7031044e-09 -19.716506 0 Loop time of 12.6066 on 1 procs for 834 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7165018197 -19.7165064953 -19.7165064953 Force two-norm initial, final = 0.0122788 7.98687e-12 Force max component initial, final = 0.0107496 7.14214e-12 Final line search alpha, max atom move = 1 7.14214e-12 Iterations, force evaluations = 834 1665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.358 | 12.358 | 12.358 | 0.0 | 98.02 Neigh | 0.0078211 | 0.0078211 | 0.0078211 | 0.0 | 0.06 Comm | 0.067216 | 0.067216 | 0.067216 | 0.0 | 0.53 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.01 Other | | 0.1729 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134848 ave 134848 max 134848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134848 Ave neighs/atom = 1162.48 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 : 86518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86518 -19.715749 -19.715749 0.92005397 -0.70181511 1.0292148 2.4327622 -19.715749 0 86600 -19.715753 -19.715753 0.075069898 0.079521632 0.024980865 0.1207072 -19.715753 0 86700 -19.715753 -19.715753 0.0088296374 0.0049971816 -0.0007898353 0.022281566 -19.715753 0 86800 -19.715753 -19.715753 0.024514544 0.0085993491 0.026454542 0.038489741 -19.715753 0 86900 -19.715753 -19.715753 0.0057323093 0.017760979 -0.030403521 0.02983947 -19.715753 0 87000 -19.715753 -19.715753 0.00010789622 3.5863151e-05 9.2173682e-05 0.00019565183 -19.715753 0 87100 -19.715753 -19.715753 2.8809902e-05 9.3882723e-05 1.9309884e-05 -2.67629e-05 -19.715753 0 87200 -19.715753 -19.715753 -5.8916259e-07 -1.3620195e-06 1.353067e-06 -1.7585353e-06 -19.715753 0 87224 -19.715753 -19.715753 -1.4063011e-10 2.0250125e-10 4.9987963e-10 -1.1242712e-09 -19.715753 0 Loop time of 10.6849 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.715748931 -19.7157531649 -19.7157531649 Force two-norm initial, final = 0.0116367 4.2979e-10 Force max component initial, final = 0.0102024 1.13982e-10 Final line search alpha, max atom move = 0.5 5.69911e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.472 | 10.472 | 10.472 | 0.0 | 98.01 Neigh | 0.0080581 | 0.0080581 | 0.0080581 | 0.0 | 0.08 Comm | 0.05712 | 0.05712 | 0.05712 | 0.0 | 0.53 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.01 Other | | 0.1465 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14007 ave 14007 max 14007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134832 ave 134832 max 134832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134832 Ave neighs/atom = 1162.34 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 : 87224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87224 -19.715034 -19.715034 0.87377369 -0.65831338 0.96884143 2.310793 -19.715034 0 87300 -19.715038 -19.715038 0.1089021 0.13265503 0.070862759 0.12318853 -19.715038 0 87400 -19.715038 -19.715038 -0.051022577 -0.039343759 -0.11333744 -0.0003865321 -19.715038 0 87500 -19.715038 -19.715038 -0.0058813788 -0.013838825 0.026526316 -0.030331627 -19.715038 0 87600 -19.715038 -19.715038 0.017256382 0.010923535 0.045498295 -0.0046526828 -19.715038 0 87700 -19.715038 -19.715038 0.0011231199 0.0031438374 0.0017947562 -0.0015692339 -19.715038 0 87800 -19.715038 -19.715038 -0.00049123908 -0.0024120292 8.0377538e-05 0.00085793442 -19.715038 0 87871 -19.715038 -19.715038 -0.0012832432 -0.00097080289 -0.0011588745 -0.0017200522 -19.715038 0 Loop time of 9.78659 on 1 procs for 647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7150343537 -19.71503819 -19.71503819 Force two-norm initial, final = 0.0110318 9.75988e-06 Force max component initial, final = 0.00969112 7.21361e-06 Final line search alpha, max atom move = 1 7.21361e-06 Iterations, force evaluations = 647 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5913 | 9.5913 | 9.5913 | 0.0 | 98.00 Neigh | 0.0079308 | 0.0079308 | 0.0079308 | 0.0 | 0.08 Comm | 0.052384 | 0.052384 | 0.052384 | 0.0 | 0.54 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.00 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.01 Other | | 0.1343 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14007 ave 14007 max 14007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134848 ave 134848 max 134848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134848 Ave neighs/atom = 1162.48 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 : 87871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87871 -19.714359 -19.714359 0.82846694 -0.60600704 0.90814045 2.1832674 -19.714359 0 87900 -19.714362 -19.714362 0.028967928 0.020391838 0.0010472413 0.065464704 -19.714362 0 88000 -19.714363 -19.714363 -0.0033524847 -0.0041527486 -0.0050380823 -0.00086662331 -19.714363 0 88100 -19.714363 -19.714363 -0.0023594527 -0.00031483509 -0.00066994498 -0.0060935779 -19.714363 0 88200 -19.714363 -19.714363 -0.0013971311 -0.0012792224 -0.00087456958 -0.0020376013 -19.714363 0 88233 -19.714363 -19.714363 -7.9749191e-06 -4.3478318e-05 1.8855097e-05 6.9846431e-07 -19.714363 0 Loop time of 5.48159 on 1 procs for 362 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 = -19.714359288 -19.7143627373 -19.7143627373 Force two-norm initial, final = 0.0103965 1.41467e-06 Force max component initial, final = 0.00915652 2.78125e-07 Final line search alpha, max atom move = 0.5 1.39063e-07 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3686 | 5.3686 | 5.3686 | 0.0 | 97.94 Neigh | 0.0079131 | 0.0079131 | 0.0079131 | 0.0 | 0.14 Comm | 0.029432 | 0.029432 | 0.029432 | 0.0 | 0.54 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Other | | 0.07518 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14007 ave 14007 max 14007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134840 ave 134840 max 134840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134840 Ave neighs/atom = 1162.41 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 : 88233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88233 -19.713725 -19.713725 0.78429762 -0.5674356 0.86057453 2.0597539 -19.713725 0 88300 -19.713728 -19.713728 0.004238332 -0.0086493203 0.01189051 0.0094738069 -19.713728 0 88400 -19.713728 -19.713728 -0.0023140152 0.00043616005 -0.026583374 0.019205168 -19.713728 0 88500 -19.713728 -19.713728 7.863091e-05 0.00035371111 9.7110555e-05 -0.00021492893 -19.713728 0 88600 -19.713728 -19.713728 2.5443199e-06 3.0186273e-06 2.5554292e-06 2.0589031e-06 -19.713728 0 88700 -19.713728 -19.713728 8.1834027e-08 -2.366806e-07 3.5358175e-07 1.2860093e-07 -19.713728 0 88800 -19.713728 -19.713728 3.5043367e-08 -5.4247131e-08 5.8267639e-08 1.0110959e-07 -19.713728 0 88900 -19.713728 -19.713728 -2.7070467e-12 -7.0591019e-10 -7.5898659e-10 1.4567756e-09 -19.713728 0 88997 -19.713728 -19.713728 1.7237293e-10 1.8450258e-10 -9.8162777e-11 4.3077898e-10 -19.713728 0 Loop time of 11.5535 on 1 procs for 764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7137248627 -19.7137279427 -19.7137279427 Force two-norm initial, final = 0.00981018 2.2567e-12 Force max component initial, final = 0.00863872 1.8067e-12 Final line search alpha, max atom move = 1 1.8067e-12 Iterations, force evaluations = 764 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.324 | 11.324 | 11.324 | 0.0 | 98.02 Neigh | 0.0078716 | 0.0078716 | 0.0078716 | 0.0 | 0.07 Comm | 0.061771 | 0.061771 | 0.061771 | 0.0 | 0.53 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.01 Other | | 0.1586 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14007 ave 14007 max 14007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134840 ave 134840 max 134840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134840 Ave neighs/atom = 1162.41 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 : 88997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88997 -19.713132 -19.713132 0.72247357 -0.53681607 0.78495314 1.9192836 -19.713132 0 89000 -19.713132 -19.713132 0.39771361 0.25491857 0.088688863 0.84953341 -19.713132 0 89100 -19.713135 -19.713135 0.0038165945 0.032792753 -0.0197175 -0.0016254701 -19.713135 0 89200 -19.713135 -19.713135 0.0033338018 0.0028620796 0.0070174707 0.00012185493 -19.713135 0 89274 -19.713135 -19.713135 0.00097513798 -6.4625042e-05 0.0018273367 0.0011627023 -19.713135 0 Loop time of 4.20763 on 1 procs for 277 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7131319672 -19.7131346737 -19.7131346737 Force two-norm initial, final = 0.00912578 1.07727e-05 Force max component initial, final = 0.00804976 7.66424e-06 Final line search alpha, max atom move = 1 7.66424e-06 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.119 | 4.119 | 4.119 | 0.0 | 97.89 Neigh | 0.0079072 | 0.0079072 | 0.0079072 | 0.0 | 0.19 Comm | 0.022761 | 0.022761 | 0.022761 | 0.0 | 0.54 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.00 Modify | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Other | | 0.05769 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14007 ave 14007 max 14007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134833 ave 134833 max 134833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134833 Ave neighs/atom = 1162.35 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 : 89274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89274 -19.712581 -19.712581 0.66429546 -0.51123066 0.72676004 1.777357 -19.712581 0 89300 -19.712584 -19.712584 0.009723264 -0.002180482 0.0085804263 0.022769848 -19.712584 0 89400 -19.712584 -19.712584 0.0044130668 -0.0065521832 0.003473303 0.016318081 -19.712584 0 89500 -19.712584 -19.712584 -0.0047605832 -0.0063235302 0.0019205159 -0.0098787354 -19.712584 0 89600 -19.712584 -19.712584 0.0085940994 0.011840748 0.0067761857 0.0071653646 -19.712584 0 89700 -19.712584 -19.712584 1.4966417e-05 1.9393979e-05 0.00014644274 -0.00012093746 -19.712584 0 89800 -19.712584 -19.712584 2.2882989e-06 -9.6757558e-05 9.7408613e-05 6.2138422e-06 -19.712584 0 89900 -19.712584 -19.712584 4.2738429e-07 2.1314643e-07 -2.0773333e-06 3.1463397e-06 -19.712584 0 89984 -19.712584 -19.712584 -5.7040657e-10 4.4916195e-08 2.723898e-09 -4.9351313e-08 -19.712584 0 Loop time of 10.7419 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7125814643 -19.712583845 -19.712583845 Force two-norm initial, final = 0.00846821 3.61162e-10 Force max component initial, final = 0.00745465 2.0699e-10 Final line search alpha, max atom move = 0.5 1.03495e-10 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.528 | 10.528 | 10.528 | 0.0 | 98.01 Neigh | 0.0079038 | 0.0079038 | 0.0079038 | 0.0 | 0.07 Comm | 0.057567 | 0.057567 | 0.057567 | 0.0 | 0.54 Output | 0.00021935 | 0.00021935 | 0.00021935 | 0.0 | 0.00 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.01 Other | | 0.1473 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134837 ave 134837 max 134837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134837 Ave neighs/atom = 1162.39 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 : 89984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89984 -19.712074 -19.712074 0.61826352 -0.45461046 0.66301749 1.6463835 -19.712074 0 90000 -19.712076 -19.712076 0.015428518 0.037249064 -0.0039131203 0.012949611 -19.712076 0 90100 -19.712076 -19.712076 -0.0016751854 0.023507687 -0.059906497 0.031373254 -19.712076 0 90200 -19.712076 -19.712076 -0.01035057 0.00930248 -0.0091061701 -0.031248021 -19.712076 0 90300 -19.712076 -19.712076 0.00039126745 -0.018383438 0.028660226 -0.0091029853 -19.712076 0 90400 -19.712076 -19.712076 -0.0022541494 -0.0019926708 0.00029863883 -0.0050684163 -19.712076 0 90500 -19.712076 -19.712076 0.00012266575 5.997031e-05 0.00058446563 -0.0002764387 -19.712076 0 90600 -19.712076 -19.712076 2.5469624e-06 2.2721397e-06 3.8084698e-06 1.5602776e-06 -19.712076 0 90700 -19.712076 -19.712076 2.1530729e-07 -3.4219096e-07 7.2518877e-07 2.6292406e-07 -19.712076 0 90800 -19.712076 -19.712076 2.4705838e-08 3.2297826e-08 -1.7127208e-09 4.3532409e-08 -19.712076 0 90856 -19.712076 -19.712076 2.7262412e-09 -2.6500002e-09 6.9317067e-09 3.897017e-09 -19.712076 0 Loop time of 13.1851 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7120742294 -19.7120762672 -19.7120762672 Force two-norm initial, final = 0.00780958 3.68874e-11 Force max component initial, final = 0.00690545 2.90742e-11 Final line search alpha, max atom move = 1 2.90742e-11 Iterations, force evaluations = 872 1741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.925 | 12.925 | 12.925 | 0.0 | 98.03 Neigh | 0.0080032 | 0.0080032 | 0.0080032 | 0.0 | 0.06 Comm | 0.070302 | 0.070302 | 0.070302 | 0.0 | 0.53 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.01 Other | | 0.1809 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134838 ave 134838 max 134838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134838 Ave neighs/atom = 1162.4 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 : 90856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90856 -19.711611 -19.711611 0.55725408 -0.42283166 0.59506455 1.4995294 -19.711611 0 90900 -19.711612 -19.711612 0.18953158 0.032815974 0.28358645 0.25219231 -19.711612 0 91000 -19.711612 -19.711612 -0.0020951544 -0.0080522868 -0.0066061433 0.008372967 -19.711612 0 91100 -19.711612 -19.711612 -0.0097387601 -0.0081132251 -0.0088087051 -0.01229435 -19.711612 0 91200 -19.711612 -19.711612 -0.00090721664 0.002318668 0.00068711629 -0.0057274342 -19.711612 0 91300 -19.711612 -19.711612 0.0004656094 0.00024828097 0.00054853984 0.00060000739 -19.711612 0 91400 -19.711612 -19.711612 -0.00089876325 -0.0011496816 -0.001161393 -0.00038521512 -19.711612 0 91500 -19.711612 -19.711612 3.9362814e-05 0.00012029986 2.2988759e-05 -2.520018e-05 -19.711612 0 91520 -19.711612 -19.711612 5.136472e-05 9.8917663e-05 0.00011873374 -6.3557246e-05 -19.711612 0 Loop time of 10.0469 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.71161073 -19.711612463 -19.711612463 Force two-norm initial, final = 0.00711193 7.31374e-07 Force max component initial, final = 0.00628961 4.98022e-07 Final line search alpha, max atom move = 1 4.98022e-07 Iterations, force evaluations = 664 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8465 | 9.8465 | 9.8465 | 0.0 | 98.01 Neigh | 0.0079031 | 0.0079031 | 0.0079031 | 0.0 | 0.08 Comm | 0.054008 | 0.054008 | 0.054008 | 0.0 | 0.54 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.01 Other | | 0.1377 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134846 ave 134846 max 134846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134846 Ave neighs/atom = 1162.47 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 : 91520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91520 -19.711192 -19.711192 0.51824653 -0.36455606 0.5476441 1.3716515 -19.711192 0 91600 -19.711193 -19.711193 0.007391294 0.0083118976 0.0026860784 0.011175906 -19.711193 0 91700 -19.711193 -19.711193 -0.00031065246 -0.00011384653 -0.00041580155 -0.0004023093 -19.711193 0 91800 -19.711193 -19.711193 0.00035655793 -0.00052612591 0.00077866317 0.00081713654 -19.711193 0 91880 -19.711193 -19.711193 3.0166556e-08 -1.1148237e-05 1.0054244e-05 1.1844931e-06 -19.711193 0 Loop time of 5.44736 on 1 procs for 360 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 = -19.7111915828 -19.7111930421 -19.7111930421 Force two-norm initial, final = 0.00648826 6.86789e-08 Force max component initial, final = 0.00575333 4.67617e-08 Final line search alpha, max atom move = 0.5 2.33809e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3394 | 5.3394 | 5.3394 | 0.0 | 98.02 Neigh | 0.0039279 | 0.0039279 | 0.0039279 | 0.0 | 0.07 Comm | 0.029061 | 0.029061 | 0.029061 | 0.0 | 0.53 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.00 Modify | 0.00032949 | 0.00032949 | 0.00032949 | 0.0 | 0.01 Other | | 0.0745 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134822 ave 134822 max 134822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134822 Ave neighs/atom = 1162.26 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91880 -19.710817 -19.710817 0.46713566 -0.31796065 0.49456294 1.2248047 -19.710817 0 91900 -19.710818 -19.710818 -0.030379743 -0.047513318 -0.024971695 -0.018654216 -19.710818 0 92000 -19.710818 -19.710818 0.00024548851 -0.0048112605 0.014349215 -0.0088014887 -19.710818 0 92100 -19.710818 -19.710818 -0.00023839969 -0.00065409053 -7.0716951e-06 -5.4036855e-05 -19.710818 0 92185 -19.710818 -19.710818 -3.9496676e-05 -2.5152696e-05 -8.5932712e-05 -7.40462e-06 -19.710818 0 Loop time of 4.61446 on 1 procs for 305 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7108172293 -19.7108184307 -19.7108184307 Force two-norm initial, final = 0.00579777 6.7157e-07 Force max component initial, final = 0.00513747 3.6045e-07 Final line search alpha, max atom move = 1 3.6045e-07 Iterations, force evaluations = 305 609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5223 | 4.5223 | 4.5223 | 0.0 | 98.00 Neigh | 0.003984 | 0.003984 | 0.003984 | 0.0 | 0.09 Comm | 0.02452 | 0.02452 | 0.02452 | 0.0 | 0.53 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.00 Modify | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Other | | 0.06325 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14007 ave 14007 max 14007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134782 ave 134782 max 134782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134782 Ave neighs/atom = 1161.91 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92185 -19.710488 -19.710488 0.40028643 -0.28403742 0.41170742 1.0731893 -19.710488 0 92200 -19.710489 -19.710489 -0.1073599 0.24550208 -0.48657835 -0.081003442 -19.710489 0 92300 -19.710489 -19.710489 -0.01176652 -0.00013696583 -0.0073463577 -0.027816236 -19.710489 0 92400 -19.710489 -19.710489 0.0051440406 0.010697802 0.0091991086 -0.0044647892 -19.710489 0 92500 -19.710489 -19.710489 0.0053042282 0.0025326213 0.002122954 0.011257109 -19.710489 0 92600 -19.710489 -19.710489 0.0034513454 0.0032804448 0.004885806 0.0021877853 -19.710489 0 92655 -19.710489 -19.710489 0.00070386727 0.00078027578 0.00064253302 0.00068879301 -19.710489 0 Loop time of 7.10728 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7104881268 -19.7104891013 -19.7104891013 Force two-norm initial, final = 0.00505852 5.26133e-06 Force max component initial, final = 0.00450157 3.27298e-06 Final line search alpha, max atom move = 1 3.27298e-06 Iterations, force evaluations = 470 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9712 | 6.9712 | 6.9712 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037976 | 0.037976 | 0.037976 | 0.0 | 0.53 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.01 Other | | 0.09749 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14007 ave 14007 max 14007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134806 ave 134806 max 134806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134806 Ave neighs/atom = 1162.12 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 : 92655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92655 -19.710205 -19.710205 0.33179985 -0.26283198 0.35833386 0.89989766 -19.710205 0 92700 -19.710205 -19.710205 0.013674939 0.052416308 -0.029498254 0.018106762 -19.710205 0 92800 -19.710205 -19.710205 -0.0010894191 0.003183842 0.0154147 -0.021866799 -19.710205 0 92900 -19.710205 -19.710205 0.01177088 0.0045302792 0.021420905 0.0093614541 -19.710205 0 93000 -19.710205 -19.710205 0.00057534779 -0.0019896375 0.005384039 -0.0016683581 -19.710205 0 93100 -19.710205 -19.710205 1.5829157e-05 0.00010008595 -3.0278856e-05 -2.2319629e-05 -19.710205 0 93200 -19.710205 -19.710205 9.5920719e-07 1.2238361e-06 1.3187133e-06 3.3507225e-07 -19.710205 0 93300 -19.710205 -19.710205 2.5230144e-07 3.2893422e-07 3.8768487e-07 4.0285228e-08 -19.710205 0 93348 -19.710205 -19.710205 1.452705e-08 8.2837923e-09 1.7737143e-08 1.7560213e-08 -19.710205 0 Loop time of 10.4839 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7102047236 -19.7102054822 -19.7102054822 Force two-norm initial, final = 0.0042956 1.23103e-10 Force max component initial, final = 0.00377473 7.44012e-11 Final line search alpha, max atom move = 1 7.44012e-11 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.284 | 10.284 | 10.284 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055701 | 0.055701 | 0.055701 | 0.0 | 0.53 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.01 Other | | 0.1439 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14007 ave 14007 max 14007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134830 ave 134830 max 134830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134830 Ave neighs/atom = 1162.33 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 : 93348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93348 -19.709967 -19.709967 0.29183554 -0.20329937 0.30569628 0.77310971 -19.709967 0 93400 -19.709968 -19.709968 0.012354137 0.0045785876 0.0040648388 0.028418984 -19.709968 0 93500 -19.709968 -19.709968 0.022299898 0.0053967557 0.016576284 0.044926655 -19.709968 0 93600 -19.709968 -19.709968 0.0069412853 0.010440891 0.0080855659 0.0022973993 -19.709968 0 93700 -19.709968 -19.709968 0.0042564857 0.0068390204 0.0056797639 0.00025067276 -19.709968 0 93746 -19.709968 -19.709968 0.00078893088 0.00053783046 0.00095851751 0.00087044468 -19.709968 0 Loop time of 6.01768 on 1 procs for 398 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7099672144 -19.7099678122 -19.7099678122 Force two-norm initial, final = 0.00366807 7.09051e-06 Force max component initial, final = 0.00324294 4.02069e-06 Final line search alpha, max atom move = 1 4.02069e-06 Iterations, force evaluations = 398 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9023 | 5.9023 | 5.9023 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03219 | 0.03219 | 0.03219 | 0.0 | 0.53 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.01 Other | | 0.0827 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14007 ave 14007 max 14007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134790 ave 134790 max 134790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134790 Ave neighs/atom = 1161.98 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 : 93746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93746 -19.709776 -19.709776 0.23221462 -0.17036813 0.24327038 0.6237416 -19.709776 0 93800 -19.709776 -19.709776 0.0083411668 -0.0047237544 0.016561028 0.013186227 -19.709776 0 93900 -19.709776 -19.709776 -0.001923269 -0.0005308836 0.0026301685 -0.0078690919 -19.709776 0 94000 -19.709776 -19.709776 -0.0024445454 0.0027329276 -0.0072019924 -0.0028645713 -19.709776 0 94100 -19.709776 -19.709776 0.00011353477 7.8813549e-05 0.00010945641 0.00015233434 -19.709776 0 94200 -19.709776 -19.709776 0.00062199216 0.00079490614 0.00071479447 0.00035627586 -19.709776 0 94262 -19.709776 -19.709776 2.6011761e-05 7.0482268e-05 0.00011301057 -0.00010545756 -19.709776 0 Loop time of 7.82875 on 1 procs for 516 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7097758221 -19.7097762815 -19.7097762815 Force two-norm initial, final = 0.00297147 9.08037e-07 Force max component initial, final = 0.00261641 4.74048e-07 Final line search alpha, max atom move = 1 4.74048e-07 Iterations, force evaluations = 516 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6786 | 7.6786 | 7.6786 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041932 | 0.041932 | 0.041932 | 0.0 | 0.54 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.01 Other | | 0.1076 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14007 ave 14007 max 14007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134746 ave 134746 max 134746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134746 Ave neighs/atom = 1161.6 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 : 94262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94262 -19.709631 -19.709631 0.19162234 -0.11328638 0.20074109 0.48741231 -19.709631 0 94300 -19.709631 -19.709631 0.021981508 0.041894244 0.065330716 -0.041280436 -19.709631 0 94400 -19.709631 -19.709631 -0.00052233738 0.0007542624 -0.0021244337 -0.00019684079 -19.709631 0 94500 -19.709631 -19.709631 0.00013749005 5.8853764e-05 0.00031027501 4.3341376e-05 -19.709631 0 94600 -19.709631 -19.709631 0.00015965329 0.00032834436 2.9521404e-05 0.00012109409 -19.709631 0 94700 -19.709631 -19.709631 -7.5400668e-06 -0.00010729324 -5.8645219e-05 0.00014331826 -19.709631 0 94800 -19.709631 -19.709631 0.00012890033 3.2250684e-05 0.00016585524 0.00018859506 -19.709631 0 94900 -19.709631 -19.709631 1.3449704e-05 -1.4297939e-06 3.1033583e-05 1.0745324e-05 -19.709631 0 95000 -19.709631 -19.709631 6.004234e-08 -6.4398202e-07 -9.1574542e-07 1.7398545e-06 -19.709631 0 95100 -19.709631 -19.709631 -5.9755596e-08 -4.7994803e-08 -8.6622158e-08 -4.4649829e-08 -19.709631 0 95155 -19.709631 -19.709631 -3.7876448e-11 -1.0178667e-10 -3.5002164e-12 -8.34246e-12 -19.709631 0 Loop time of 13.4927 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.709630754 -19.7096310984 -19.7096310984 Force two-norm initial, final = 0.00233245 7.17943e-13 Force max component initial, final = 0.00204456 4.2697e-13 Final line search alpha, max atom move = 1 4.2697e-13 Iterations, force evaluations = 893 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.235 | 13.235 | 13.235 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071686 | 0.071686 | 0.071686 | 0.0 | 0.53 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.00 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.01 Other | | 0.1853 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134746 ave 134746 max 134746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134746 Ave neighs/atom = 1161.6 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 : 95155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95155 -19.709532 -19.709532 0.12125444 -0.083881988 0.12638012 0.32126518 -19.709532 0 95200 -19.709532 -19.709532 0.0036186328 0.0064825964 0.0054085413 -0.0010352392 -19.709532 0 95300 -19.709532 -19.709532 0.018608516 0.025665563 0.0074807712 0.022679213 -19.709532 0 95400 -19.709532 -19.709532 -0.0035190033 -0.01098356 0.00042405376 2.4965709e-06 -19.709532 0 95500 -19.709532 -19.709532 -0.0025465617 0.00011807618 -0.00098030119 -0.00677746 -19.709532 0 95600 -19.709532 -19.709532 0.00048417844 0.0040642421 -0.00041116964 -0.0022005371 -19.709532 0 95700 -19.709532 -19.709532 -0.00024477246 -0.00066517272 -0.00083868826 0.00076954359 -19.709532 0 95800 -19.709532 -19.709532 7.1276288e-05 0.00016521512 0.00033079701 -0.00028218326 -19.709532 0 95871 -19.709532 -19.709532 3.1409768e-05 -6.2099983e-05 0.0001291047 2.7224585e-05 -19.709532 0 Loop time of 10.8076 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7095321861 -19.7095324473 -19.7095324473 Force two-norm initial, final = 0.00157103 6.21756e-07 Force max component initial, final = 0.00134763 5.41564e-07 Final line search alpha, max atom move = 1 5.41564e-07 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.601 | 10.601 | 10.601 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057427 | 0.057427 | 0.057427 | 0.0 | 0.53 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.01 Other | | 0.1483 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134738 ave 134738 max 134738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134738 Ave neighs/atom = 1161.53 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 : 95871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95871 -19.70948 -19.70948 0.071714571 -0.031959398 0.068674288 0.17842882 -19.70948 0 95900 -19.70948 -19.70948 9.5075502e-05 -0.085683376 0.06499314 0.020975462 -19.70948 0 96000 -19.70948 -19.70948 0.0019265723 0.0021403089 0.0062828664 -0.0026434585 -19.70948 0 96100 -19.70948 -19.70948 -0.00044561957 -0.00052508703 -0.00033845256 -0.00047331911 -19.70948 0 96200 -19.70948 -19.70948 -0.00031406438 -0.0002021894 -0.00068189454 -5.8109206e-05 -19.70948 0 96226 -19.70948 -19.70948 -6.067951e-08 -1.0188911e-07 -3.5009115e-07 2.6994173e-07 -19.70948 0 Loop time of 5.37443 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7094801463 -19.709480359 -19.709480359 Force two-norm initial, final = 0.000927461 1.12853e-07 Force max component initial, final = 0.000748467 2.05704e-08 Final line search alpha, max atom move = 0.5 1.02852e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2718 | 5.2718 | 5.2718 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028549 | 0.028549 | 0.028549 | 0.0 | 0.53 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.00 Modify | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Other | | 0.07368 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 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 : 96226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96226 -19.709475 -19.709475 0.014435547 0.0067998127 0.011629037 0.02487779 -19.709475 0 96300 -19.709475 -19.709475 0.0364645 0.038586653 0.029972952 0.040833895 -19.709475 0 96400 -19.709475 -19.709475 -4.3470091e-05 -6.6571411e-06 3.5644404e-05 -0.00015939754 -19.709475 0 96487 -19.709475 -19.709475 -2.6246021e-06 -9.9344703e-06 -2.5837853e-05 2.7898517e-05 -19.709475 0 Loop time of 3.94707 on 1 procs for 261 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7094748061 -19.7094749986 -19.7094749986 Force two-norm initial, final = 0.000441772 3.33961e-07 Force max component initial, final = 0.00015631 1.17028e-07 Final line search alpha, max atom move = 1 1.17028e-07 Iterations, force evaluations = 261 521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8714 | 3.8714 | 3.8714 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021173 | 0.021173 | 0.021173 | 0.0 | 0.54 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.00 Modify | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Other | | 0.05425 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 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 : 96487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96487 -19.709516 -19.709516 -0.044644998 0.032693945 -0.039730237 -0.1268987 -19.709516 0 96500 -19.709516 -19.709516 -0.045988904 -0.061963169 -0.053903401 -0.022100141 -19.709516 0 96600 -19.709516 -19.709516 0.0035087989 0.023139579 -0.016078295 0.0034651128 -19.709516 0 96700 -19.709516 -19.709516 0.00023520772 0.00068521094 -0.00021066081 0.00023107304 -19.709516 0 96800 -19.709516 -19.709516 -0.00019933554 -6.1527248e-05 -0.00010947675 -0.00042700263 -19.709516 0 96842 -19.709516 -19.709516 -3.6139533e-08 -4.3915171e-07 2.6248287e-07 6.8250239e-08 -19.709516 0 Loop time of 5.37613 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7095160916 -19.7095162965 -19.7095162965 Force two-norm initial, final = 0.000722206 9.25062e-08 Force max component initial, final = 0.000532312 1.78572e-08 Final line search alpha, max atom move = 0.5 8.92861e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2735 | 5.2735 | 5.2735 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028471 | 0.028471 | 0.028471 | 0.0 | 0.53 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.01 Other | | 0.07373 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134779 ave 134779 max 134779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134779 Ave neighs/atom = 1161.89 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 : 96842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96842 -19.709604 -19.709604 -0.10362725 0.075027925 -0.10555134 -0.28035833 -19.709604 0 96900 -19.709604 -19.709604 0.0049754593 0.017523239 -0.00076798885 -0.0018288726 -19.709604 0 97000 -19.709604 -19.709604 0.0051183053 0.0047833312 -0.0021193363 0.012690921 -19.709604 0 97086 -19.709604 -19.709604 8.1007548e-05 0.00015358688 -3.7512242e-05 0.000126948 -19.709604 0 Loop time of 3.68813 on 1 procs for 244 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.709603966 -19.7096042125 -19.7096042125 Force two-norm initial, final = 0.00138206 1.00015e-06 Force max component initial, final = 0.00117604 6.44259e-07 Final line search alpha, max atom move = 1 6.44259e-07 Iterations, force evaluations = 244 487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6179 | 3.6179 | 3.6179 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019423 | 0.019423 | 0.019423 | 0.0 | 0.53 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Other | | 0.05054 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134795 ave 134795 max 134795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134795 Ave neighs/atom = 1162.03 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 : 97086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97086 -19.709738 -19.709738 -0.16045689 0.11826643 -0.17097878 -0.42865833 -19.709738 0 97100 -19.709739 -19.709739 -0.0057180284 -0.01380025 -0.0053067826 0.001952947 -19.709739 0 97200 -19.709739 -19.709739 0.0096100197 0.034186583 -0.035443233 0.030086709 -19.709739 0 97300 -19.709739 -19.709739 0.0062277831 -0.0048161651 0.017586228 0.0059132868 -19.709739 0 97400 -19.709739 -19.709739 0.0040630626 0.017550115 -0.0034272032 -0.0019337242 -19.709739 0 97478 -19.709739 -19.709739 -0.00067135707 -0.00029404934 -0.0015756425 -0.00014437943 -19.709739 0 Loop time of 5.91258 on 1 procs for 392 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7097383054 -19.7097386233 -19.7097386233 Force two-norm initial, final = 0.00207225 6.83805e-06 Force max component initial, final = 0.00179812 6.60941e-06 Final line search alpha, max atom move = 1 6.60941e-06 Iterations, force evaluations = 392 781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7992 | 5.7992 | 5.7992 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031492 | 0.031492 | 0.031492 | 0.0 | 0.53 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.01 Other | | 0.08146 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14006 ave 14006 max 14006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134795 ave 134795 max 134795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134795 Ave neighs/atom = 1162.03 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 : 97478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97478 -19.709919 -19.709919 -0.21789387 0.16063867 -0.22879457 -0.58552573 -19.709919 0 97500 -19.709919 -19.709919 0.056911198 0.039459355 0.068141174 0.063133065 -19.709919 0 97600 -19.709919 -19.709919 0.0099028829 0.038779748 0.0072549488 -0.016326048 -19.709919 0 97700 -19.709919 -19.709919 0.00020108982 -0.00035529882 0.00078188947 0.0001766788 -19.709919 0 97800 -19.709919 -19.709919 0.0010434426 -0.00059655688 0.0031060428 0.00062084176 -19.709919 0 97900 -19.709919 -19.709919 -4.2847846e-06 2.3069056e-05 -1.4711288e-05 -2.1212122e-05 -19.709919 0 98000 -19.709919 -19.709919 1.4152033e-06 2.7248025e-06 -3.3291251e-06 4.8499324e-06 -19.709919 0 98100 -19.709919 -19.709919 -2.8022317e-07 1.1851261e-07 -4.6524691e-07 -4.939352e-07 -19.709919 0 98131 -19.709919 -19.709919 2.0314407e-08 1.2958011e-08 2.1066157e-08 2.6919054e-08 -19.709919 0 Loop time of 9.87472 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7099189885 -19.7099194137 -19.7099194137 Force two-norm initial, final = 0.0027941 1.94479e-10 Force max component initial, final = 0.00245613 1.12919e-10 Final line search alpha, max atom move = 1 1.12919e-10 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6855 | 9.6855 | 9.6855 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052725 | 0.052725 | 0.052725 | 0.0 | 0.53 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.00060868 | 0.00060868 | 0.00060868 | 0.0 | 0.01 Other | | 0.1357 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134787 ave 134787 max 134787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134787 Ave neighs/atom = 1161.96 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 : 98131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98131 -19.710146 -19.710146 -0.27361456 0.19938323 -0.28390295 -0.73632397 -19.710146 0 98200 -19.710146 -19.710146 -0.063546926 -0.036939577 -0.093995998 -0.059705204 -19.710146 0 98300 -19.710146 -19.710146 0.0057705581 0.0055690443 0.0063709275 0.0053717026 -19.710146 0 98400 -19.710146 -19.710146 0.00012223029 9.0340207e-05 0.00022365089 5.2699771e-05 -19.710146 0 98500 -19.710146 -19.710146 0.00011342303 8.9361684e-05 0.00010179732 0.00014911007 -19.710146 0 98600 -19.710146 -19.710146 1.5730102e-05 3.1059024e-05 3.0846851e-05 -1.4715569e-05 -19.710146 0 98700 -19.710146 -19.710146 -1.3404958e-07 5.9247937e-08 1.5148023e-08 -4.7654469e-07 -19.710146 0 98800 -19.710146 -19.710146 -2.3739231e-09 -2.6213206e-09 -2.199598e-09 -2.3008506e-09 -19.710146 0 98838 -19.710146 -19.710146 -6.9960661e-11 -1.0782553e-10 -5.195028e-11 -5.0106173e-11 -19.710146 0 Loop time of 10.6771 on 1 procs for 707 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 = -19.7101458495 -19.7101464095 -19.7101464095 Force two-norm initial, final = 0.00349059 2.01796e-12 Force max component initial, final = 0.00308867 4.65353e-13 Final line search alpha, max atom move = 0.5 2.32677e-13 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.473 | 10.473 | 10.473 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056716 | 0.056716 | 0.056716 | 0.0 | 0.53 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.00 Modify | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.01 Other | | 0.1466 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14019 ave 14019 max 14019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134795 ave 134795 max 134795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134795 Ave neighs/atom = 1162.03 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 : 98838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98838 -19.710419 -19.710419 -0.33726864 0.23140263 -0.34451529 -0.89869327 -19.710419 0 98900 -19.710419 -19.710419 0.013835514 0.0078044512 0.0074118799 0.026290212 -19.710419 0 99000 -19.710419 -19.710419 0.00067996859 0.0013014536 0.00066871011 6.9742016e-05 -19.710419 0 99100 -19.710419 -19.710419 -0.00016657394 0.0020329449 -0.00053305191 -0.0019996148 -19.710419 0 99200 -19.710419 -19.710419 2.1644788e-06 -4.7254376e-06 4.5378614e-06 6.6810126e-06 -19.710419 0 99300 -19.710419 -19.710419 -2.6826203e-05 -5.3666689e-07 -5.0313292e-05 -2.9628651e-05 -19.710419 0 99339 -19.710419 -19.710419 -1.4618848e-05 -3.097845e-06 -1.8713296e-05 -2.2045403e-05 -19.710419 0 Loop time of 7.56433 on 1 procs for 501 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7104187667 -19.7104194926 -19.7104194926 Force two-norm initial, final = 0.00423349 1.2211e-07 Force max component initial, final = 0.00376973 9.24735e-08 Final line search alpha, max atom move = 1 9.24735e-08 Iterations, force evaluations = 501 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4199 | 7.4199 | 7.4199 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040157 | 0.040157 | 0.040157 | 0.0 | 0.53 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.00 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.01 Other | | 0.1037 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14007 ave 14007 max 14007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134843 ave 134843 max 134843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134843 Ave neighs/atom = 1162.44 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 : 99339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99339 -19.710737 -19.710737 -0.38906033 0.27269539 -0.40922929 -1.0306471 -19.710737 0 99400 -19.710738 -19.710738 0.023143383 0.022840064 -0.026547599 0.073137683 -19.710738 0 99500 -19.710738 -19.710738 -0.023919072 -0.022118917 -0.031311099 -0.018327201 -19.710738 0 99600 -19.710738 -19.710738 -0.0030007532 -0.0052476373 -0.0091604243 0.0054058021 -19.710738 0 99700 -19.710738 -19.710738 0.0034806725 0.00039327203 -0.0018422633 0.011891009 -19.710738 0 99800 -19.710738 -19.710738 -0.0038578085 -0.0049923541 -0.0036310595 -0.002950012 -19.710738 0 99900 -19.710738 -19.710738 -0.0002599998 0.00064917395 0.0020924457 -0.0035216191 -19.710738 0 100000 -19.710738 -19.710738 0.0037532668 0.00512616 0.0013794886 0.0047541519 -19.710738 0 100100 -19.710738 -19.710738 0.00052673013 -0.0028192582 0.0022487141 0.0021507345 -19.710738 0 100200 -19.710738 -19.710738 8.3377353e-05 -0.00015470499 0.00033426962 7.0567429e-05 -19.710738 0 100300 -19.710738 -19.710738 9.6586417e-06 1.6501313e-05 1.4045048e-05 -1.5704354e-06 -19.710738 0 100396 -19.710738 -19.710738 4.5243185e-11 -4.7055691e-08 3.2719513e-08 1.4471908e-08 -19.710738 0 Loop time of 15.9623 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7107373258 -19.7107382435 -19.7107382435 Force two-norm initial, final = 0.0048793 1.22003e-08 Force max component initial, final = 0.00432319 2.24e-09 Final line search alpha, max atom move = 0.5 1.12e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.657 | 15.657 | 15.657 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084784 | 0.084784 | 0.084784 | 0.0 | 0.53 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.01 Other | | 0.2189 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134842 ave 134842 max 134842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134842 Ave neighs/atom = 1162.43 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 : 100396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100396 -19.711101 -19.711101 -0.45546569 0.30211288 -0.47905832 -1.1894516 -19.711101 0 100400 -19.711101 -19.711101 -1.0970048 -1.6322699 0.078998614 -1.737743 -19.711101 0 100500 -19.711102 -19.711102 0.031889693 0.022328707 0.037053536 0.036286837 -19.711102 0 100600 -19.711102 -19.711102 0.052953307 0.058880895 0.024298546 0.075680481 -19.711102 0 100700 -19.711102 -19.711102 -0.00075061083 -0.00020560553 0.0034992214 -0.0055454484 -19.711102 0 100800 -19.711102 -19.711102 -4.633944e-05 -0.0011894801 -0.00054432228 0.0015947841 -19.711102 0 100900 -19.711102 -19.711102 -0.0010104412 -0.00057277704 -0.00033439075 -0.0021241558 -19.711102 0 101000 -19.711102 -19.711102 0.00070487682 0.00080571978 0.00083176899 0.00047714169 -19.711102 0 101100 -19.711102 -19.711102 7.9563694e-07 -9.6622913e-05 0.00010589152 -6.8816936e-06 -19.711102 0 101200 -19.711102 -19.711102 5.9628109e-06 1.2113653e-05 1.0068771e-05 -4.2939916e-06 -19.711102 0 101300 -19.711102 -19.711102 1.2744797e-07 8.8417502e-07 7.3631553e-07 -1.2381466e-06 -19.711102 0 101396 -19.711102 -19.711102 -1.2546051e-08 3.5417816e-09 -1.3436368e-09 -3.9836297e-08 -19.711102 0 Loop time of 15.1156 on 1 procs for 1000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7111012007 -19.7111023557 -19.7111023557 Force two-norm initial, final = 0.00562218 2.50357e-10 Force max component initial, final = 0.00498926 1.67097e-10 Final line search alpha, max atom move = 1 1.67097e-10 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.823 | 14.823 | 14.823 | 0.0 | 98.06 Neigh | 0.0039728 | 0.0039728 | 0.0039728 | 0.0 | 0.03 Comm | 0.080465 | 0.080465 | 0.080465 | 0.0 | 0.53 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.01 Other | | 0.2072 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134863 ave 134863 max 134863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134863 Ave neighs/atom = 1162.61 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101396 -19.71151 -19.71151 -0.48721944 0.36990597 -0.5170291 -1.3145352 -19.71151 0 101400 -19.71151 -19.71151 -1.1977036 -1.7400114 0.095650361 -1.9487499 -19.71151 0 101500 -19.711511 -19.711511 0.056628644 0.051351527 0.061827319 0.056707087 -19.711511 0 101600 -19.711511 -19.711511 -0.028914182 -0.049947223 -0.051652291 0.014856969 -19.711511 0 101700 -19.711511 -19.711511 -0.0028889587 0.0022223706 0.0054870661 -0.016376313 -19.711511 0 101800 -19.711511 -19.711511 -0.00095038923 0.0021015056 0.0034903293 -0.0084430026 -19.711511 0 101900 -19.711511 -19.711511 6.2738039e-05 -0.0020325953 0.0013355035 0.00088530591 -19.711511 0 102000 -19.711511 -19.711511 -0.00042827841 -0.00058956901 0.00078711651 -0.0014823827 -19.711511 0 102100 -19.711511 -19.711511 8.4463543e-05 -8.3055632e-05 0.00011152892 0.00022491734 -19.711511 0 102200 -19.711511 -19.711511 1.401099e-05 -1.517204e-05 3.1032903e-05 2.6172107e-05 -19.711511 0 102300 -19.711511 -19.711511 -3.4596029e-05 1.2567175e-07 -6.8850725e-05 -3.5063033e-05 -19.711511 0 102400 -19.711511 -19.711511 -4.2903568e-08 2.38594e-07 -9.904433e-08 -2.6826038e-07 -19.711511 0 102500 -19.711511 -19.711511 -2.1998756e-09 -6.7955179e-09 -8.301801e-09 8.497692e-09 -19.711511 0 102600 -19.711511 -19.711511 -4.8825087e-11 -6.7544559e-10 -6.2048744e-10 1.1494578e-09 -19.711511 0 102605 -19.711511 -19.711511 -2.8520616e-10 3.76393e-09 -3.6668487e-09 -9.5269973e-10 -19.711511 0 Loop time of 18.271 on 1 procs for 1209 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 = -19.7115100811 -19.7115114641 -19.7115114641 Force two-norm initial, final = 0.00623012 3.93367e-11 Force max component initial, final = 0.00551386 1.57876e-11 Final line search alpha, max atom move = 0.5 7.89381e-12 Iterations, force evaluations = 1209 2415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.917 | 17.917 | 17.917 | 0.0 | 98.06 Neigh | 0.004051 | 0.004051 | 0.004051 | 0.0 | 0.02 Comm | 0.097533 | 0.097533 | 0.097533 | 0.0 | 0.53 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.01 Other | | 0.2506 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134855 ave 134855 max 134855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134855 Ave neighs/atom = 1162.54 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102605 -19.711963 -19.711963 -0.54852671 0.40216877 -0.58756632 -1.4601826 -19.711963 0 102700 -19.711965 -19.711965 -0.012417725 0.016160022 -0.0021072178 -0.05130598 -19.711965 0 102800 -19.711965 -19.711965 0.013767014 0.020902953 0.025736952 -0.0053388631 -19.711965 0 102900 -19.711965 -19.711965 0.0037067817 0.0046842836 0.0029725851 0.0034634764 -19.711965 0 102975 -19.711965 -19.711965 -0.00060825839 -0.00039846263 -0.00081635694 -0.0006099556 -19.711965 0 Loop time of 5.60052 on 1 procs for 370 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7119633488 -19.7119650052 -19.7119650052 Force two-norm initial, final = 0.00692736 4.86682e-06 Force max component initial, final = 0.0061247 3.42414e-06 Final line search alpha, max atom move = 1 3.42414e-06 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4891 | 5.4891 | 5.4891 | 0.0 | 98.01 Neigh | 0.0039568 | 0.0039568 | 0.0039568 | 0.0 | 0.07 Comm | 0.030181 | 0.030181 | 0.030181 | 0.0 | 0.54 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.01 Other | | 0.07682 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134847 ave 134847 max 134847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134847 Ave neighs/atom = 1162.47 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102975 -19.712461 -19.712461 -0.60590425 0.43615417 -0.6471618 -1.6067051 -19.712461 0 103000 -19.712462 -19.712462 0.019480771 0.01322736 -0.010113775 0.055328729 -19.712462 0 103100 -19.712463 -19.712463 -3.5329575e-05 0.0044916438 -0.0080536457 0.0034560131 -19.712463 0 103200 -19.712463 -19.712463 -0.0047222598 -0.007094816 0.0039381681 -0.011010131 -19.712463 0 103300 -19.712463 -19.712463 -0.00033170586 -0.0016254521 -0.00022163872 0.00085197324 -19.712463 0 103400 -19.712463 -19.712463 3.2017554e-05 9.757427e-05 -0.00014746447 0.00014594286 -19.712463 0 103458 -19.712463 -19.712463 -1.898288e-05 2.3372765e-05 1.6584265e-05 -9.690567e-05 -19.712463 0 Loop time of 7.30755 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7124605709 -19.7124625281 -19.7124625281 Force two-norm initial, final = 0.00761359 4.41232e-07 Force max component initial, final = 0.00673917 4.06463e-07 Final line search alpha, max atom move = 1 4.06463e-07 Iterations, force evaluations = 483 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1633 | 7.1633 | 7.1633 | 0.0 | 98.03 Neigh | 0.0039411 | 0.0039411 | 0.0039411 | 0.0 | 0.05 Comm | 0.039195 | 0.039195 | 0.039195 | 0.0 | 0.54 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.01 Other | | 0.1006 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134847 ave 134847 max 134847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134847 Ave neighs/atom = 1162.47 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103458 -19.713001 -19.713001 -0.65359827 0.48568868 -0.70649424 -1.7399893 -19.713001 0 103500 -19.713003 -19.713003 0.31113601 0.3315116 0.35106179 0.25083465 -19.713003 0 103600 -19.713003 -19.713003 -0.0008409327 0.0019077037 0.00093982229 -0.0053703241 -19.713003 0 103700 -19.713003 -19.713003 -0.0012443581 -0.008048201 0.010633942 -0.0063188148 -19.713003 0 103800 -19.713003 -19.713003 0.00085901257 0.00099067965 0.00047657947 0.0011097786 -19.713003 0 103900 -19.713003 -19.713003 -0.0012801765 -0.0016970979 -0.0018558879 -0.00028754385 -19.713003 0 104000 -19.713003 -19.713003 5.9502488e-06 -1.814536e-05 -7.9430101e-05 0.00011542621 -19.713003 0 104100 -19.713003 -19.713003 2.4875309e-05 2.7754018e-05 3.1040965e-05 1.5830943e-05 -19.713003 0 104167 -19.713003 -19.713003 8.1091283e-08 6.2039389e-06 4.2269303e-06 -1.0187595e-05 -19.713003 0 Loop time of 10.7146 on 1 procs for 709 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 = -19.7130010901 -19.7130033622 -19.7130033622 Force two-norm initial, final = 0.00826597 7.12163e-08 Force max component initial, final = 0.00729809 4.27303e-08 Final line search alpha, max atom move = 0.5 2.13652e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.505 | 10.505 | 10.505 | 0.0 | 98.05 Neigh | 0.0039928 | 0.0039928 | 0.0039928 | 0.0 | 0.04 Comm | 0.057395 | 0.057395 | 0.057395 | 0.0 | 0.54 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.01 Other | | 0.1471 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134867 ave 134867 max 134867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134867 Ave neighs/atom = 1162.65 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104167 -19.713584 -19.713584 -0.7178923 0.50613043 -0.77870697 -1.8811004 -19.713584 0 104200 -19.713587 -19.713587 0.054967664 0.055420031 0.04087795 0.068605013 -19.713587 0 104300 -19.713587 -19.713587 0.0309557 0.050569562 -0.0050199695 0.047317508 -19.713587 0 104400 -19.713587 -19.713587 0.017504604 0.045409283 0.017313816 -0.010209288 -19.713587 0 104500 -19.713587 -19.713587 0.01079407 0.0057543697 -0.0082757401 0.03490358 -19.713587 0 104600 -19.713587 -19.713587 0.00021122834 -0.001265801 0.0023110199 -0.00041153393 -19.713587 0 104700 -19.713587 -19.713587 -0.00073091865 -0.0016636037 8.4154957e-05 -0.00061330725 -19.713587 0 104800 -19.713587 -19.713587 5.1759469e-05 -0.00045805853 0.00090186341 -0.00028852647 -19.713587 0 104887 -19.713587 -19.713587 -7.427741e-07 -1.3832348e-06 -1.3520135e-06 5.0692601e-07 -19.713587 0 Loop time of 10.8864 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7135841383 -19.7135867531 -19.7135867531 Force two-norm initial, final = 0.00893727 5.45737e-07 Force max component initial, final = 0.00788981 1.09045e-07 Final line search alpha, max atom move = 0.5 5.45226e-08 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.674 | 10.674 | 10.674 | 0.0 | 98.05 Neigh | 0.0040059 | 0.0040059 | 0.0040059 | 0.0 | 0.04 Comm | 0.058267 | 0.058267 | 0.058267 | 0.0 | 0.54 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.01 Other | | 0.1494 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134867 ave 134867 max 134867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134867 Ave neighs/atom = 1162.65 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104887 -19.714209 -19.714209 -0.75835323 0.55732789 -0.8255069 -2.0068807 -19.714209 0 104900 -19.714211 -19.714211 -0.066257887 0.00040196564 -0.11442343 -0.084752191 -19.714211 0 105000 -19.714212 -19.714212 0.028848421 0.07635646 -0.024714806 0.03490361 -19.714212 0 105100 -19.714212 -19.714212 0.011040851 -0.0017235265 0.0013065935 0.033539486 -19.714212 0 105200 -19.714212 -19.714212 0.0011887514 0.0066727811 -0.00086662271 -0.0022399042 -19.714212 0 105300 -19.714212 -19.714212 -0.00019362524 -0.0007353478 7.5304291e-05 7.9167801e-05 -19.714212 0 105400 -19.714212 -19.714212 -9.3568311e-05 -0.00062387185 0.00055979864 -0.00021663172 -19.714212 0 105500 -19.714212 -19.714212 -1.6040419e-05 5.9635833e-05 3.9444773e-05 -0.00014720186 -19.714212 0 105593 -19.714212 -19.714212 1.2463002e-09 -4.5166762e-10 -3.5842529e-08 4.0033098e-08 -19.714212 0 Loop time of 10.6716 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7142089223 -19.7142118879 -19.7142118879 Force two-norm initial, final = 0.00954384 1.60533e-08 Force max component initial, final = 0.00841719 3.07904e-09 Final line search alpha, max atom move = 0.5 1.53952e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.463 | 10.463 | 10.463 | 0.0 | 98.04 Neigh | 0.0040174 | 0.0040174 | 0.0040174 | 0.0 | 0.04 Comm | 0.057245 | 0.057245 | 0.057245 | 0.0 | 0.54 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.00 Modify | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.01 Other | | 0.1467 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134915 ave 134915 max 134915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134915 Ave neighs/atom = 1163.06 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105593 -19.714875 -19.714875 -0.81085324 0.59336564 -0.89021006 -2.1357153 -19.714875 0 105600 -19.714877 -19.714877 -0.095159418 -0.090730344 -0.41530138 0.22055347 -19.714877 0 105700 -19.714878 -19.714878 -0.014914059 -0.026985437 -0.015393072 -0.0023636675 -19.714878 0 105800 -19.714878 -19.714878 -0.030332682 -0.039434651 -0.019077607 -0.032485788 -19.714878 0 105900 -19.714878 -19.714878 -0.017669195 -0.012460766 -0.019251555 -0.021295264 -19.714878 0 106000 -19.714878 -19.714878 -0.00039922784 -0.00091185805 -0.0023664534 0.0020806279 -19.714878 0 106100 -19.714878 -19.714878 7.5211355e-05 4.4274516e-05 7.5262265e-05 0.00010609728 -19.714878 0 106200 -19.714878 -19.714878 -8.0128165e-07 -5.7484023e-06 6.8570356e-06 -3.5124782e-06 -19.714878 0 106299 -19.714878 -19.714878 -8.5575641e-10 1.2897622e-09 -1.1565165e-09 -2.7005149e-09 -19.714878 0 Loop time of 10.6882 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7148745664 -19.714877899 -19.714877899 Force two-norm initial, final = 0.0101734 9.97115e-10 Force max component initial, final = 0.00895735 2.47477e-10 Final line search alpha, max atom move = 0.5 1.23738e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.48 | 10.48 | 10.48 | 0.0 | 98.05 Neigh | 0.0040212 | 0.0040212 | 0.0040212 | 0.0 | 0.04 Comm | 0.057079 | 0.057079 | 0.057079 | 0.0 | 0.53 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.00 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.01 Other | | 0.1465 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14007 ave 14007 max 14007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134947 ave 134947 max 134947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134947 Ave neighs/atom = 1163.34 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106299 -19.71558 -19.71558 -0.87341173 0.63670212 -0.94864061 -2.3082967 -19.71558 0 106300 -19.71558 -19.71558 0.36424856 0.82710987 0.22364415 0.041991674 -19.71558 0 106400 -19.715584 -19.715584 -0.030405174 -0.051366918 -0.016581937 -0.023266666 -19.715584 0 106500 -19.715584 -19.715584 0.010020122 0.0087569986 0.012392444 0.008910925 -19.715584 0 106600 -19.715584 -19.715584 -0.0070883662 -0.0072384697 -0.0043996322 -0.0096269966 -19.715584 0 106700 -19.715584 -19.715584 0.00026592977 -0.00016242349 0.0020750141 -0.0011148013 -19.715584 0 106800 -19.715584 -19.715584 0.00036726678 0.00020354136 0.00063644571 0.00026181328 -19.715584 0 106900 -19.715584 -19.715584 -4.3934076e-06 -0.00011474694 0.00010203357 -4.668563e-07 -19.715584 0 107000 -19.715584 -19.715584 -8.0110284e-06 -1.3975442e-05 -2.9413151e-06 -7.1163284e-06 -19.715584 0 107005 -19.715584 -19.715584 -6.301389e-09 6.0194834e-09 1.5331429e-08 -4.0255079e-08 -19.715584 0 Loop time of 10.6828 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7155801878 -19.715583939 -19.715583939 Force two-norm initial, final = 0.0109623 9.5011e-09 Force max component initial, final = 0.00968094 1.72228e-09 Final line search alpha, max atom move = 0.5 8.6114e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.474 | 10.474 | 10.474 | 0.0 | 98.05 Neigh | 0.0039179 | 0.0039179 | 0.0039179 | 0.0 | 0.04 Comm | 0.057328 | 0.057328 | 0.057328 | 0.0 | 0.54 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.00 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.01 Other | | 0.1465 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14007 ave 14007 max 14007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134955 ave 134955 max 134955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134955 Ave neighs/atom = 1163.41 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107005 -19.716325 -19.716325 -0.90029226 0.68382008 -1.0034388 -2.381258 -19.716325 0 107100 -19.716329 -19.716329 0.0075769468 -0.024270116 0.032761079 0.014239878 -19.716329 0 107200 -19.716329 -19.716329 0.0044900482 0.012321532 0.015779554 -0.014630941 -19.716329 0 107300 -19.716329 -19.716329 0.017505136 -0.0089715758 0.029742339 0.031744644 -19.716329 0 107400 -19.716329 -19.716329 0.020790845 0.0056291132 0.0249269 0.031816521 -19.716329 0 107500 -19.716329 -19.716329 0.00041592301 0.00053993227 0.00040757859 0.00030025818 -19.716329 0 107600 -19.716329 -19.716329 0.00012482039 0.00060711554 4.1869354e-05 -0.00027452373 -19.716329 0 107700 -19.716329 -19.716329 -7.3380906e-05 -2.2253426e-05 -7.4960017e-05 -0.00012292927 -19.716329 0 107711 -19.716329 -19.716329 -1.7525049e-08 -7.349706e-08 6.4065897e-09 1.4515325e-08 -19.716329 0 Loop time of 10.6886 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7163245477 -19.7163286584 -19.7163286584 Force two-norm initial, final = 0.0113809 2.92232e-08 Force max component initial, final = 0.00998669 6.08109e-09 Final line search alpha, max atom move = 0.5 3.04055e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.479 | 10.479 | 10.479 | 0.0 | 98.04 Neigh | 0.0040152 | 0.0040152 | 0.0040152 | 0.0 | 0.04 Comm | 0.057425 | 0.057425 | 0.057425 | 0.0 | 0.54 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.01 Other | | 0.1469 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14007 ave 14007 max 14007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134954 ave 134954 max 134954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134954 Ave neighs/atom = 1163.4 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107711 -19.717106 -19.717106 -0.94819377 0.72511709 -1.0625972 -2.5071012 -19.717106 0 107800 -19.717111 -19.717111 -0.013884438 -0.016727668 -0.024191048 -0.00073459857 -19.717111 0 107900 -19.717111 -19.717111 -0.0053758578 -0.0088421471 0.010888642 -0.018174068 -19.717111 0 108000 -19.717111 -19.717111 -0.0014419622 0.0028775837 -0.00049116216 -0.0067123082 -19.717111 0 108100 -19.717111 -19.717111 0.00028979267 0.00032644289 0.00026344998 0.00027948515 -19.717111 0 108200 -19.717111 -19.717111 1.2871823e-05 8.7983747e-09 -8.720183e-07 3.9478688e-05 -19.717111 0 108256 -19.717111 -19.717111 -3.8401224e-06 -3.0445707e-06 -5.0769571e-06 -3.3988395e-06 -19.717111 0 Loop time of 8.25149 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7171062549 -19.7171107704 -19.7171107704 Force two-norm initial, final = 0.0119952 3.13044e-08 Force max component initial, final = 0.0105142 2.12911e-08 Final line search alpha, max atom move = 1 2.12911e-08 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0898 | 8.0898 | 8.0898 | 0.0 | 98.04 Neigh | 0.003994 | 0.003994 | 0.003994 | 0.0 | 0.05 Comm | 0.044036 | 0.044036 | 0.044036 | 0.0 | 0.53 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.00 Modify | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.01 Other | | 0.113 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134954 ave 134954 max 134954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134954 Ave neighs/atom = 1163.4 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108256 -19.717924 -19.717924 -0.98291212 0.78119013 -1.1212993 -2.6086272 -19.717924 0 108300 -19.717929 -19.717929 -0.0016285075 0.00095522369 0.043037007 -0.048877753 -19.717929 0 108400 -19.717929 -19.717929 -0.0019182362 -0.0053154601 0.00055095452 -0.00099020311 -19.717929 0 108500 -19.717929 -19.717929 0.00096462355 0.012816852 -0.0035221741 -0.0064008074 -19.717929 0 108600 -19.717929 -19.717929 0.00063734281 0.0010921021 0.0022068052 -0.0013868789 -19.717929 0 108700 -19.717929 -19.717929 -0.00069844246 -0.00034527229 -0.00046416428 -0.0012858908 -19.717929 0 108800 -19.717929 -19.717929 2.4516971e-05 1.8808582e-05 8.514906e-05 -3.0406727e-05 -19.717929 0 108843 -19.717929 -19.717929 1.1004984e-06 -7.1210195e-06 -5.5562422e-07 1.0978139e-05 -19.717929 0 Loop time of 8.8901 on 1 procs for 587 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 = -19.7179239873 -19.7179288973 -19.7179288973 Force two-norm initial, final = 0.0125348 3.81518e-07 Force max component initial, final = 0.0109397 9.59012e-08 Final line search alpha, max atom move = 0.5 4.79506e-08 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7157 | 8.7157 | 8.7157 | 0.0 | 98.04 Neigh | 0.0039251 | 0.0039251 | 0.0039251 | 0.0 | 0.04 Comm | 0.047592 | 0.047592 | 0.047592 | 0.0 | 0.54 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.00 Modify | 0.00056052 | 0.00056052 | 0.00056052 | 0.0 | 0.01 Other | | 0.1221 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134946 ave 134946 max 134946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134946 Ave neighs/atom = 1163.33 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108843 -19.718776 -19.718776 -1.0383608 0.8017629 -1.1909798 -2.7258656 -19.718776 0 108900 -19.718781 -19.718781 -0.012332445 -0.092631071 0.035119212 0.020514523 -19.718781 0 109000 -19.718781 -19.718781 -0.0204915 0.010522625 -0.0064960746 -0.06550105 -19.718781 0 109100 -19.718782 -19.718782 -0.01477749 0.00030893806 0.0037924564 -0.048433865 -19.718782 0 109200 -19.718782 -19.718782 -0.0003380888 0.0035574215 -0.0041697735 -0.00040191445 -19.718782 0 109300 -19.718782 -19.718782 0.00043028179 -0.0037379757 0.0028807911 0.00214803 -19.718782 0 109373 -19.718782 -19.718782 -0.00062137404 -0.00058999098 -0.00040687496 -0.00086725619 -19.718782 0 Loop time of 8.01722 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7187762069 -19.7187815257 -19.7187815257 Force two-norm initial, final = 0.0131109 5.92459e-06 Force max component initial, final = 0.011431 3.63689e-06 Final line search alpha, max atom move = 1 3.63689e-06 Iterations, force evaluations = 530 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8598 | 7.8598 | 7.8598 | 0.0 | 98.04 Neigh | 0.0040379 | 0.0040379 | 0.0040379 | 0.0 | 0.05 Comm | 0.042994 | 0.042994 | 0.042994 | 0.0 | 0.54 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.00 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.01 Other | | 0.1098 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134993 ave 134993 max 134993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134993 Ave neighs/atom = 1163.73 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109373 -19.719661 -19.719661 -1.0543241 0.86523908 -1.237832 -2.7903795 -19.719661 0 109400 -19.719666 -19.719666 -0.059822486 -0.38760824 -0.1316211 0.33976189 -19.719666 0 109500 -19.719667 -19.719667 0.018936801 -0.012219791 0.043924599 0.025105594 -19.719667 0 109600 -19.719667 -19.719667 0.003542339 0.021691147 -0.0017405176 -0.009323612 -19.719667 0 109700 -19.719667 -19.719667 0.0015361058 0.00052142413 0.0026347911 0.0014521022 -19.719667 0 109800 -19.719667 -19.719667 -3.2454096e-06 0.0010765089 0.0021190127 -0.0032052578 -19.719667 0 109814 -19.719667 -19.719667 -0.00060253725 -0.00086896159 -0.00067521919 -0.00026343097 -19.719667 0 Loop time of 6.79773 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7196612187 -19.7196669149 -19.7196669149 Force two-norm initial, final = 0.0135041 5.0688e-06 Force max component initial, final = 0.0117012 3.64375e-06 Final line search alpha, max atom move = 1 3.64375e-06 Iterations, force evaluations = 441 881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.666 | 6.666 | 6.666 | 0.0 | 98.06 Neigh | 0.0039611 | 0.0039611 | 0.0039611 | 0.0 | 0.06 Comm | 0.0357 | 0.0357 | 0.0357 | 0.0 | 0.53 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.01 Other | | 0.09157 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135001 ave 135001 max 135001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135001 Ave neighs/atom = 1163.8 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109814 -19.720577 -19.720577 -1.0899894 0.90733617 -1.2945635 -2.8827409 -19.720577 0 109900 -19.720583 -19.720583 0.12401775 0.12156295 0.01935648 0.23113383 -19.720583 0 110000 -19.720583 -19.720583 0.007044222 0.017070479 -0.0084362055 0.012498392 -19.720583 0 110100 -19.720583 -19.720583 0.00049420502 -8.8109242e-05 0.0020043921 -0.00043366775 -19.720583 0 110200 -19.720583 -19.720583 -0.00033558121 -0.000396116 -0.00012551323 -0.00048511442 -19.720583 0 110290 -19.720583 -19.720583 6.9488618e-06 3.158885e-05 -2.992997e-06 -7.7492675e-06 -19.720583 0 Loop time of 7.20727 on 1 procs for 476 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 = -19.7205771461 -19.7205832136 -19.7205832136 Force two-norm initial, final = 0.0139916 1.80257e-07 Force max component initial, final = 0.0120881 1.32455e-07 Final line search alpha, max atom move = 0.5 6.62274e-08 Iterations, force evaluations = 476 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0657 | 7.0657 | 7.0657 | 0.0 | 98.04 Neigh | 0.003906 | 0.003906 | 0.003906 | 0.0 | 0.05 Comm | 0.038532 | 0.038532 | 0.038532 | 0.0 | 0.53 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.01 Other | | 0.09864 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135036 ave 135036 max 135036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135036 Ave neighs/atom = 1164.1 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110290 -19.721522 -19.721522 -1.1337306 0.94839941 -1.3541403 -2.9954509 -19.721522 0 110300 -19.721526 -19.721526 -0.34379785 -0.95965377 -0.27415467 0.2024149 -19.721526 0 110400 -19.721528 -19.721528 0.009248376 0.012832863 -0.005977417 0.020889682 -19.721528 0 110500 -19.721528 -19.721528 0.0003857252 -0.00075083761 0.0014512282 0.00045678499 -19.721528 0 110600 -19.721528 -19.721528 0.001453794 4.9744965e-05 0.0015386912 0.0027729459 -19.721528 0 110660 -19.721528 -19.721528 -1.1283214e-06 6.8625164e-06 -1.1503197e-05 1.2557163e-06 -19.721528 0 Loop time of 5.61389 on 1 procs for 370 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 = -19.7215217729 -19.7215282209 -19.7215282209 Force two-norm initial, final = 0.0145553 4.58657e-07 Force max component initial, final = 0.0125604 1.14942e-07 Final line search alpha, max atom move = 0.5 5.74708e-08 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4983 | 5.4983 | 5.4983 | 0.0 | 97.94 Neigh | 0.00792 | 0.00792 | 0.00792 | 0.0 | 0.14 Comm | 0.030226 | 0.030226 | 0.030226 | 0.0 | 0.54 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.01 Other | | 0.07702 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135036 ave 135036 max 135036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135036 Ave neighs/atom = 1164.1 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 : 110660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110660 -19.722493 -19.722493 -1.1600594 0.99647967 -1.4032516 -3.0734062 -19.722493 0 110700 -19.722499 -19.722499 -0.081755712 -0.063359891 -0.057613993 -0.12429325 -19.722499 0 110800 -19.7225 -19.7225 -0.0028186657 -0.0016125409 0.0057513398 -0.012594796 -19.7225 0 110900 -19.7225 -19.7225 -0.00041066124 -0.0049907466 0.0014250319 0.002333731 -19.7225 0 111000 -19.7225 -19.7225 0.0060543427 0.0031392558 0.0044740956 0.010549677 -19.7225 0 111100 -19.7225 -19.7225 0.0050445675 0.010081731 0.0055182498 -0.0004662781 -19.7225 0 111200 -19.7225 -19.7225 -1.8998543e-06 -2.9642856e-05 2.764608e-05 -3.7027862e-06 -19.7225 0 111206 -19.7225 -19.7225 3.9930699e-05 6.4274566e-05 1.7547237e-05 3.7970295e-05 -19.7225 0 Loop time of 8.25709 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7224928262 -19.7224996175 -19.7224996175 Force two-norm initial, final = 0.0149835 3.46365e-07 Force max component initial, final = 0.0128868 2.69491e-07 Final line search alpha, max atom move = 1 2.69491e-07 Iterations, force evaluations = 546 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0916 | 8.0916 | 8.0916 | 0.0 | 98.00 Neigh | 0.007761 | 0.007761 | 0.007761 | 0.0 | 0.09 Comm | 0.044146 | 0.044146 | 0.044146 | 0.0 | 0.53 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.00 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.01 Other | | 0.113 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135052 ave 135052 max 135052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135052 Ave neighs/atom = 1164.24 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 : 111206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111206 -19.723488 -19.723488 -1.1870022 1.0504462 -1.4673125 -3.1441403 -19.723488 0 111300 -19.723495 -19.723495 -0.003908443 -0.011434314 0.0018514572 -0.0021424719 -19.723495 0 111400 -19.723495 -19.723495 8.7974785e-05 0.00010320297 -0.0005327211 0.00069344249 -19.723495 0 111500 -19.723495 -19.723495 0.00012110774 9.104743e-05 0.00014158197 0.00013069381 -19.723495 0 111600 -19.723495 -19.723495 8.9632033e-07 2.5385968e-05 -2.5348354e-05 2.6513475e-06 -19.723495 0 111700 -19.723495 -19.723495 3.8844901e-08 -3.4366197e-07 4.8699461e-07 -2.6797931e-08 -19.723495 0 111800 -19.723495 -19.723495 3.8063945e-07 1.4908398e-07 6.981116e-07 2.9472276e-07 -19.723495 0 111889 -19.723495 -19.723495 9.7919785e-08 5.9242831e-08 1.4281793e-07 9.1698594e-08 -19.723495 0 Loop time of 10.3355 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.723487773 -19.7234948867 -19.7234948867 Force two-norm initial, final = 0.0154174 7.93728e-10 Force max component initial, final = 0.013183 5.98805e-10 Final line search alpha, max atom move = 1 5.98805e-10 Iterations, force evaluations = 683 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.13 | 10.13 | 10.13 | 0.0 | 98.01 Neigh | 0.0077889 | 0.0077889 | 0.0077889 | 0.0 | 0.08 Comm | 0.055299 | 0.055299 | 0.055299 | 0.0 | 0.54 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.01 Other | | 0.1418 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135076 ave 135076 max 135076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135076 Ave neighs/atom = 1164.45 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 : 111889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111889 -19.724504 -19.724504 -1.2144163 1.0872978 -1.5234762 -3.2070705 -19.724504 0 111900 -19.724509 -19.724509 1.036296 -0.046405348 0.77190265 2.3833908 -19.724509 0 112000 -19.724511 -19.724511 0.00085818795 -0.057636143 0.088629477 -0.02841877 -19.724511 0 112100 -19.724511 -19.724511 -0.0023285349 -0.0083626742 0.00058883623 0.00078823334 -19.724511 0 112200 -19.724511 -19.724511 7.3211276e-05 -6.0861013e-05 5.628676e-05 0.00022420808 -19.724511 0 112252 -19.724511 -19.724511 -2.3813526e-07 4.2485773e-05 1.2304785e-05 -5.5504964e-05 -19.724511 0 Loop time of 5.48954 on 1 procs for 363 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7245038447 -19.7245112492 -19.7245112492 Force two-norm initial, final = 0.0157896 3.21032e-07 Force max component initial, final = 0.0134464 2.32719e-07 Final line search alpha, max atom move = 1 2.32719e-07 Iterations, force evaluations = 363 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3766 | 5.3766 | 5.3766 | 0.0 | 97.94 Neigh | 0.0079079 | 0.0079079 | 0.0079079 | 0.0 | 0.14 Comm | 0.029554 | 0.029554 | 0.029554 | 0.0 | 0.54 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.01 Other | | 0.07506 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135072 ave 135072 max 135072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135072 Ave neighs/atom = 1164.41 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 : 112252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112252 -19.725538 -19.725538 -1.2362059 1.1311312 -1.5783744 -3.2613745 -19.725538 0 112300 -19.725545 -19.725545 -0.22100548 -0.1438793 -0.29380196 -0.22533518 -19.725545 0 112400 -19.725546 -19.725546 -0.0082260506 -0.052929994 -0.020349303 0.048601145 -19.725546 0 112500 -19.725546 -19.725546 0.0072265398 0.0013413996 0.009823176 0.010515044 -19.725546 0 112600 -19.725546 -19.725546 0.0033095048 0.0052023458 0.0018222989 0.0029038696 -19.725546 0 112700 -19.725546 -19.725546 -0.00020564177 0.00033165945 -0.0006462994 -0.00030228537 -19.725546 0 112800 -19.725546 -19.725546 -0.0004824483 -0.00088239234 -0.00086620565 0.00030125308 -19.725546 0 112872 -19.725546 -19.725546 0.00032742774 -0.0003423555 0.00036777158 0.00095686715 -19.725546 0 Loop time of 9.42426 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7255380061 -19.725545665 -19.725545665 Force two-norm initial, final = 0.016137 4.63276e-06 Force max component initial, final = 0.0136736 4.01178e-06 Final line search alpha, max atom move = 1 4.01178e-06 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2368 | 9.2368 | 9.2368 | 0.0 | 98.01 Neigh | 0.0079269 | 0.0079269 | 0.0079269 | 0.0 | 0.08 Comm | 0.050217 | 0.050217 | 0.050217 | 0.0 | 0.53 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.00 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.01 Other | | 0.1287 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135079 ave 135079 max 135079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135079 Ave neighs/atom = 1164.47 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 : 112872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112872 -19.726587 -19.726587 -1.2499599 1.1718874 -1.6287687 -3.2929983 -19.726587 0 112900 -19.726594 -19.726594 0.01727828 0.35347021 0.019775483 -0.32141085 -19.726594 0 113000 -19.726595 -19.726595 0.052948221 0.016751888 0.055809214 0.08628356 -19.726595 0 113100 -19.726595 -19.726595 0.0053524706 0.0071277763 0.0060127515 0.0029168841 -19.726595 0 113200 -19.726595 -19.726595 0.00032688669 0.0022279845 0.0003040344 -0.0015513588 -19.726595 0 113300 -19.726595 -19.726595 -1.7567796e-05 -0.00012784766 -5.2503737e-05 0.00012764801 -19.726595 0 113389 -19.726595 -19.726595 4.7719972e-08 3.0014434e-06 -2.5668746e-06 -2.9140888e-07 -19.726595 0 Loop time of 7.80282 on 1 procs for 517 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 = -19.7265871028 -19.7265949607 -19.7265949607 Force two-norm initial, final = 0.0163924 3.25053e-07 Force max component initial, final = 0.0138057 8.0673e-08 Final line search alpha, max atom move = 0.5 4.03365e-08 Iterations, force evaluations = 517 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6461 | 7.6461 | 7.6461 | 0.0 | 97.99 Neigh | 0.007798 | 0.007798 | 0.007798 | 0.0 | 0.10 Comm | 0.041695 | 0.041695 | 0.041695 | 0.0 | 0.53 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.01 Other | | 0.1066 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135075 ave 135075 max 135075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135075 Ave neighs/atom = 1164.44 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 : 113389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113389 -19.727647 -19.727647 -1.2600277 1.2358577 -1.6852371 -3.3307037 -19.727647 0 113400 -19.727654 -19.727654 0.95984506 -0.59672896 0.85783748 2.6184267 -19.727654 0 113500 -19.727655 -19.727655 0.083815597 0.15334291 0.044206743 0.053897137 -19.727655 0 113600 -19.727656 -19.727656 -0.020033017 -0.0059890206 -0.01592683 -0.038183199 -19.727656 0 113700 -19.727656 -19.727656 -0.0036996042 0.0024737771 -0.0056580392 -0.0079145505 -19.727656 0 113800 -19.727656 -19.727656 -0.00046292921 -0.0014673684 0.0008425968 -0.00076401606 -19.727656 0 113900 -19.727656 -19.727656 -3.3985484e-05 -9.2222618e-05 -1.4190446e-05 4.4566124e-06 -19.727656 0 114000 -19.727656 -19.727656 -4.1830194e-05 -1.4845256e-05 -6.004932e-05 -5.0596008e-05 -19.727656 0 114025 -19.727656 -19.727656 4.4667873e-07 4.1080024e-08 4.6251334e-07 8.3644282e-07 -19.727656 0 Loop time of 9.64042 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7276474811 -19.7276555096 -19.7276555096 Force two-norm initial, final = 0.0167099 5.20309e-09 Force max component initial, final = 0.0139633 3.50665e-09 Final line search alpha, max atom move = 1 3.50665e-09 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4443 | 9.4443 | 9.4443 | 0.0 | 97.97 Neigh | 0.011735 | 0.011735 | 0.011735 | 0.0 | 0.12 Comm | 0.051594 | 0.051594 | 0.051594 | 0.0 | 0.54 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.01 Other | | 0.132 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135035 ave 135035 max 135035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135035 Ave neighs/atom = 1164.09 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 : 114025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114025 -19.728715 -19.728715 -1.278396 1.2672834 -1.7406969 -3.3617745 -19.728715 0 114100 -19.728723 -19.728723 -0.015650555 0.026862556 -0.024658599 -0.049155622 -19.728723 0 114200 -19.728723 -19.728723 -0.0072743851 -0.017921613 0.0048827585 -0.0087843006 -19.728723 0 114300 -19.728723 -19.728723 0.00043241904 0.0002908859 0.0014864065 -0.00048003525 -19.728723 0 114380 -19.728723 -19.728723 -1.2408125e-06 5.7963804e-07 1.6903599e-06 -5.9924354e-06 -19.728723 0 Loop time of 5.39006 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7287152406 -19.7287233906 -19.7287233906 Force two-norm initial, final = 0.0169611 4.7084e-07 Force max component initial, final = 0.0140931 1.38861e-07 Final line search alpha, max atom move = 0.5 6.94303e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.275 | 5.275 | 5.275 | 0.0 | 97.87 Neigh | 0.011828 | 0.011828 | 0.011828 | 0.0 | 0.22 Comm | 0.029278 | 0.029278 | 0.029278 | 0.0 | 0.54 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00029922 | 0.00029922 | 0.00029922 | 0.0 | 0.01 Other | | 0.07355 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135035 ave 135035 max 135035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135035 Ave neighs/atom = 1164.09 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 : 114380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114380 -19.729786 -19.729786 -1.2671915 1.3308264 -1.7843485 -3.3480524 -19.729786 0 114400 -19.729793 -19.729793 0.10332758 0.1126612 0.091990379 0.10533115 -19.729793 0 114500 -19.729794 -19.729794 -0.062587191 -0.063257722 -0.018461649 -0.1060422 -19.729794 0 114600 -19.729794 -19.729794 -0.050652852 -0.060039954 -0.055271724 -0.03664688 -19.729794 0 114700 -19.729794 -19.729794 -0.017227832 -0.011840473 -0.016017565 -0.023825459 -19.729794 0 114800 -19.729794 -19.729794 0.0059226838 0.0073240469 0.0071985117 0.0032454928 -19.729794 0 114900 -19.729794 -19.729794 -0.0040838015 -0.0050912012 -0.0049821766 -0.0021780268 -19.729794 0 115000 -19.729794 -19.729794 0.0019617578 0.0031701075 0.0029467059 -0.0002315401 -19.729794 0 115089 -19.729794 -19.729794 1.1134141e-06 -4.2583833e-05 -3.5536724e-05 8.1460799e-05 -19.729794 0 Loop time of 10.7321 on 1 procs for 709 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 = -19.7297862788 -19.7297944602 -19.7297944602 Force two-norm initial, final = 0.0170784 7.11399e-07 Force max component initial, final = 0.0140351 3.41487e-07 Final line search alpha, max atom move = 0.5 1.70743e-07 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.515 | 10.515 | 10.515 | 0.0 | 97.98 Neigh | 0.011727 | 0.011727 | 0.011727 | 0.0 | 0.11 Comm | 0.057557 | 0.057557 | 0.057557 | 0.0 | 0.54 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.00 Modify | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.01 Other | | 0.1468 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13958 ave 13958 max 13958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135080 ave 135080 max 135080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135080 Ave neighs/atom = 1164.48 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 : 115089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115089 -19.730856 -19.730856 -1.2638968 1.3868587 -1.835126 -3.3434233 -19.730856 0 115100 -19.730863 -19.730863 0.70764914 1.9767671 -0.42266143 0.56884178 -19.730863 0 115200 -19.730864 -19.730864 0.038931118 0.055509182 0.11023842 -0.048954252 -19.730864 0 115300 -19.730864 -19.730864 0.050802399 0.075667018 -0.011871119 0.088611298 -19.730864 0 115400 -19.730864 -19.730864 0.0019733484 0.0047106301 0.0044258016 -0.0032163864 -19.730864 0 115500 -19.730864 -19.730864 -7.7841617e-05 0.00060685279 0.00055434648 -0.0013947241 -19.730864 0 115600 -19.730864 -19.730864 0.0015452339 0.0023315575 0.001724894 0.00057925033 -19.730864 0 115700 -19.730864 -19.730864 1.759341e-05 1.4813662e-05 2.1282881e-05 1.6683685e-05 -19.730864 0 115800 -19.730864 -19.730864 9.8178847e-07 1.5161013e-06 1.1196558e-06 3.0960829e-07 -19.730864 0 115900 -19.730864 -19.730864 -1.6334471e-06 -2.5694805e-06 -2.4124921e-06 8.1631373e-08 -19.730864 0 116000 -19.730864 -19.730864 2.0207595e-07 2.2493971e-07 3.1101609e-07 7.027206e-08 -19.730864 0 116100 -19.730864 -19.730864 -8.3148889e-09 -1.2418986e-08 -1.1515872e-08 -1.0098088e-09 -19.730864 0 116183 -19.730864 -19.730864 -4.9105386e-10 -2.8657003e-10 -2.4963787e-09 1.3097871e-09 -19.730864 0 Loop time of 16.5411 on 1 procs for 1094 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7308560047 -19.730864179 -19.730864179 Force two-norm initial, final = 0.0172335 1.24526e-11 Force max component initial, final = 0.0140152 1.04643e-11 Final line search alpha, max atom move = 1 1.04643e-11 Iterations, force evaluations = 1094 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.217 | 16.217 | 16.217 | 0.0 | 98.04 Neigh | 0.0078478 | 0.0078478 | 0.0078478 | 0.0 | 0.05 Comm | 0.088404 | 0.088404 | 0.088404 | 0.0 | 0.53 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.01 Other | | 0.2263 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135096 ave 135096 max 135096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135096 Ave neighs/atom = 1164.62 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 : 116183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116183 -19.73192 -19.73192 -1.2587767 1.4257246 -1.8817546 -3.3203 -19.73192 0 116200 -19.731927 -19.731927 0.040011933 0.039373539 0.038088266 0.042573996 -19.731927 0 116300 -19.731928 -19.731928 -0.02879104 -0.084432719 0.068385969 -0.070326368 -19.731928 0 116400 -19.731928 -19.731928 -0.0022960974 -0.0011887877 -0.0020229985 -0.0036765061 -19.731928 0 116500 -19.731928 -19.731928 -3.0726702e-05 0.00036365597 -0.00081058233 0.00035474625 -19.731928 0 116580 -19.731928 -19.731928 1.5253429e-05 3.5637778e-05 4.3100636e-05 -3.2978127e-05 -19.731928 0 Loop time of 6.01019 on 1 procs for 397 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7319196777 -19.7319277717 -19.7319277717 Force two-norm initial, final = 0.0172958 7.59708e-07 Force max component initial, final = 0.0139177 1.80663e-07 Final line search alpha, max atom move = 0.5 9.03314e-08 Iterations, force evaluations = 397 793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8916 | 5.8916 | 5.8916 | 0.0 | 98.03 Neigh | 0.0039821 | 0.0039821 | 0.0039821 | 0.0 | 0.07 Comm | 0.032107 | 0.032107 | 0.032107 | 0.0 | 0.53 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.00 Modify | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.01 Other | | 0.08206 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135130 ave 135130 max 135130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135130 Ave neighs/atom = 1164.91 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116580 -19.732972 -19.732972 -1.2418555 1.4735723 -1.9250331 -3.2741056 -19.732972 0 116600 -19.732979 -19.732979 0.089314686 -0.20493581 0.27239559 0.20048428 -19.732979 0 116700 -19.73298 -19.73298 -0.0018700875 0.0010579794 -0.0054541198 -0.0012141219 -19.73298 0 116800 -19.73298 -19.73298 -0.0072847644 -0.0026105116 -0.010127991 -0.0091157904 -19.73298 0 116900 -19.73298 -19.73298 -0.00021702561 -8.6798471e-05 -0.00031309022 -0.00025118814 -19.73298 0 116935 -19.73298 -19.73298 -2.5743513e-07 -4.4968751e-07 -3.6571667e-07 4.3098804e-08 -19.73298 0 Loop time of 5.38561 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7329720684 -19.7329800073 -19.7329800073 Force two-norm initial, final = 0.0172901 8.19191e-08 Force max component initial, final = 0.0137236 1.96404e-08 Final line search alpha, max atom move = 0.5 9.82018e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2792 | 5.2792 | 5.2792 | 0.0 | 98.02 Neigh | 0.0039263 | 0.0039263 | 0.0039263 | 0.0 | 0.07 Comm | 0.028664 | 0.028664 | 0.028664 | 0.0 | 0.53 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.00 Modify | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.01 Other | | 0.07339 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135130 ave 135130 max 135130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135130 Ave neighs/atom = 1164.91 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116935 -19.734008 -19.734008 -1.2223443 1.5278065 -1.9682319 -3.2266074 -19.734008 0 117000 -19.734015 -19.734015 0.10605252 0.13799346 0.2770951 -0.096930994 -19.734015 0 117100 -19.734015 -19.734015 0.0076293609 -0.0084474925 0.024051199 0.0072843768 -19.734015 0 117200 -19.734015 -19.734015 0.0035271309 0.00010330238 0.0023280493 0.0081500409 -19.734015 0 117300 -19.734015 -19.734015 -0.00062019143 -0.0010520967 -0.0038558696 0.0030473921 -19.734015 0 117400 -19.734015 -19.734015 -0.00020910488 -9.5766933e-05 -0.00021296967 -0.00031857805 -19.734015 0 117500 -19.734015 -19.734015 2.6140246e-07 2.4655563e-07 3.5328153e-07 1.8437021e-07 -19.734015 0 117600 -19.734015 -19.734015 7.5110769e-10 -1.1681777e-08 -3.5903181e-11 1.3971003e-08 -19.734015 0 117601 -19.734015 -19.734015 -3.2583367e-09 -4.0273556e-09 -2.2547224e-09 -3.4929319e-09 -19.734015 0 Loop time of 10.1524 on 1 procs for 666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7340076749 -19.7340154023 -19.7340154023 Force two-norm initial, final = 0.0172945 2.49731e-11 Force max component initial, final = 0.0135241 1.68792e-11 Final line search alpha, max atom move = 1 1.68792e-11 Iterations, force evaluations = 666 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9559 | 9.9559 | 9.9559 | 0.0 | 98.06 Neigh | 0.0039411 | 0.0039411 | 0.0039411 | 0.0 | 0.04 Comm | 0.053653 | 0.053653 | 0.053653 | 0.0 | 0.53 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.00 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.01 Other | | 0.1381 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135162 ave 135162 max 135162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135162 Ave neighs/atom = 1165.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117601 -19.735021 -19.735021 -1.1941376 1.577846 -2.0077123 -3.1525466 -19.735021 0 117700 -19.735028 -19.735028 0.028157862 0.010625687 0.08348377 -0.0096358707 -19.735028 0 117800 -19.735028 -19.735028 0.0064714619 0.020250245 -0.0061427083 0.0053068494 -19.735028 0 117900 -19.735028 -19.735028 0.0033803341 -9.8759938e-05 0.0042452817 0.0059944805 -19.735028 0 118000 -19.735028 -19.735028 0.0073661931 0.013832403 0.0068439242 0.0014222521 -19.735028 0 118068 -19.735028 -19.735028 4.1271444e-06 0.00022494192 -0.00011208782 -0.00010047266 -19.735028 0 Loop time of 7.05982 on 1 procs for 467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7350206407 -19.7350280782 -19.7350280782 Force two-norm initial, final = 0.0172041 1.89104e-06 Force max component initial, final = 0.0132132 9.42731e-07 Final line search alpha, max atom move = 1 9.42731e-07 Iterations, force evaluations = 467 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9175 | 6.9175 | 6.9175 | 0.0 | 97.98 Neigh | 0.0077231 | 0.0077231 | 0.0077231 | 0.0 | 0.11 Comm | 0.0377 | 0.0377 | 0.0377 | 0.0 | 0.53 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.01 Other | | 0.09643 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135169 ave 135169 max 135169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135169 Ave neighs/atom = 1165.25 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 : 118068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118068 -19.736005 -19.736005 -1.1664023 1.6259921 -2.0604996 -3.0646993 -19.736005 0 118100 -19.736011 -19.736011 0.025002265 0.063229532 0.10020905 -0.08843179 -19.736011 0 118200 -19.736012 -19.736012 -0.0047824559 -0.01958812 0.096835256 -0.091594504 -19.736012 0 118300 -19.736012 -19.736012 -0.0086337011 -0.0018059726 0.011053472 -0.035148603 -19.736012 0 118400 -19.736012 -19.736012 -0.023503954 -0.016708827 -0.023242458 -0.030560577 -19.736012 0 118500 -19.736012 -19.736012 -0.0043946898 -0.0088899132 -0.0020833471 -0.0022108091 -19.736012 0 118600 -19.736012 -19.736012 0.0010549697 0.0015285033 -0.0015744807 0.0032108867 -19.736012 0 118700 -19.736012 -19.736012 0.0033936938 0.0036427537 0.0017957774 0.0047425505 -19.736012 0 118800 -19.736012 -19.736012 -0.00040537115 -0.00053890437 3.0021725e-05 -0.00070723081 -19.736012 0 118872 -19.736012 -19.736012 -0.0001283301 -3.5301544e-05 0.00023064611 -0.00058033486 -19.736012 0 Loop time of 12.1798 on 1 procs for 804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7360048247 -19.736011915 -19.736011915 Force two-norm initial, final = 0.0171026 2.65116e-06 Force max component initial, final = 0.0128446 2.43229e-06 Final line search alpha, max atom move = 1 2.43229e-06 Iterations, force evaluations = 804 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.939 | 11.939 | 11.939 | 0.0 | 98.02 Neigh | 0.007808 | 0.007808 | 0.007808 | 0.0 | 0.06 Comm | 0.06511 | 0.06511 | 0.06511 | 0.0 | 0.53 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.01 Other | | 0.1667 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135193 ave 135193 max 135193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135193 Ave neighs/atom = 1165.46 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 : 118872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118872 -19.736954 -19.736954 -1.1161883 1.6772446 -2.0776977 -2.9481117 -19.736954 0 118900 -19.73696 -19.73696 -0.30212787 -0.29585979 -0.61298967 0.002465835 -19.73696 0 119000 -19.73696 -19.73696 -0.016091685 0.011386686 -0.029976215 -0.029685527 -19.73696 0 119100 -19.73696 -19.73696 0.0026925107 0.0010578566 0.0047745716 0.0022451041 -19.73696 0 119200 -19.73696 -19.73696 -0.0064722308 -0.0056708243 -0.0086321568 -0.0051137113 -19.73696 0 119300 -19.73696 -19.73696 -2.0750735e-05 -0.00036404174 0.00014313618 0.00015865336 -19.73696 0 119400 -19.73696 -19.73696 -1.1033696e-06 -0.00010006909 -0.00018237255 0.00027913153 -19.73696 0 119500 -19.73696 -19.73696 -7.2479979e-06 4.6693437e-05 -0.00011187815 4.3440716e-05 -19.73696 0 119588 -19.73696 -19.73696 -6.117241e-08 3.573614e-07 -6.1959093e-07 7.8712303e-08 -19.73696 0 Loop time of 10.8204 on 1 procs for 716 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 = -19.7369537828 -19.7369604542 -19.7369604542 Force two-norm initial, final = 0.0168515 5.28998e-08 Force max component initial, final = 0.0123556 1.05477e-08 Final line search alpha, max atom move = 0.5 5.27385e-09 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.605 | 10.605 | 10.605 | 0.0 | 98.01 Neigh | 0.0079179 | 0.0079179 | 0.0079179 | 0.0 | 0.07 Comm | 0.057639 | 0.057639 | 0.057639 | 0.0 | 0.53 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.00 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.01 Other | | 0.1487 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135193 ave 135193 max 135193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135193 Ave neighs/atom = 1165.46 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 : 119588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119588 -19.737861 -19.737861 -1.0655958 1.7263473 -2.1081544 -2.8149803 -19.737861 0 119600 -19.737866 -19.737866 0.18839587 -0.22787606 -0.30003681 1.0931005 -19.737866 0 119700 -19.737867 -19.737867 -0.01576918 -0.025499813 0.00031367442 -0.0221214 -19.737867 0 119800 -19.737867 -19.737867 0.0056863516 0.010606375 0.0016686949 0.004783985 -19.737867 0 119900 -19.737867 -19.737867 -0.0026208225 -0.0056597486 0.00050274977 -0.0027054685 -19.737867 0 120000 -19.737867 -19.737867 -0.002433959 -0.0013511115 -0.0055141909 -0.0004365744 -19.737867 0 120100 -19.737867 -19.737867 0.0023642654 0.0041083886 0.00042208196 0.0025623255 -19.737867 0 120200 -19.737867 -19.737867 0.00027592133 -0.00098745452 0.0033486465 -0.001533428 -19.737867 0 120300 -19.737867 -19.737867 -6.9109026e-05 -0.00030561311 -0.00035062383 0.00044890987 -19.737867 0 120394 -19.737867 -19.737867 -7.230232e-05 -4.2280764e-05 -6.2447541e-05 -0.00011217865 -19.737867 0 Loop time of 12.1876 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7378608733 -19.737867052 -19.737867052 Force two-norm initial, final = 0.0165887 7.5034e-07 Force max component initial, final = 0.0117972 4.70131e-07 Final line search alpha, max atom move = 1 4.70131e-07 Iterations, force evaluations = 806 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.947 | 11.947 | 11.947 | 0.0 | 98.02 Neigh | 0.0079482 | 0.0079482 | 0.0079482 | 0.0 | 0.07 Comm | 0.065223 | 0.065223 | 0.065223 | 0.0 | 0.54 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.00 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.01 Other | | 0.1668 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13995 ave 13995 max 13995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135281 ave 135281 max 135281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135281 Ave neighs/atom = 1166.22 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 : 120394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120394 -19.738719 -19.738719 -1.0033162 1.7839966 -2.1338077 -2.6601376 -19.738719 0 120400 -19.738723 -19.738723 -0.68725727 -0.44847828 -1.1789164 -0.43437712 -19.738723 0 120500 -19.738725 -19.738725 -0.00020834238 -0.0049352352 -0.0010718419 0.00538205 -19.738725 0 120600 -19.738725 -19.738725 0.0012448218 0.0061804968 0.0043611657 -0.0068071969 -19.738725 0 120700 -19.738725 -19.738725 -0.00012260825 0.005429927 0.011797583 -0.017595335 -19.738725 0 120800 -19.738725 -19.738725 -0.00018887407 -0.0002194244 3.0655543e-05 -0.00037785337 -19.738725 0 120900 -19.738725 -19.738725 0.0025358104 0.0035736142 0.0025550651 0.001478752 -19.738725 0 121000 -19.738725 -19.738725 0.00050266097 0.00050403409 0.00053304243 0.00047090637 -19.738725 0 121029 -19.738725 -19.738725 -0.0013796791 -0.0016373797 -0.001930483 -0.00057117474 -19.738725 0 Loop time of 9.62224 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7387189887 -19.7387246396 -19.7387246396 Force two-norm initial, final = 0.0162858 1.091e-05 Force max component initial, final = 0.011148 8.09023e-06 Final line search alpha, max atom move = 1 8.09023e-06 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4309 | 9.4309 | 9.4309 | 0.0 | 98.01 Neigh | 0.007844 | 0.007844 | 0.007844 | 0.0 | 0.08 Comm | 0.051374 | 0.051374 | 0.051374 | 0.0 | 0.53 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.00 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.01 Other | | 0.1313 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135281 ave 135281 max 135281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135281 Ave neighs/atom = 1166.22 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 : 121029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121029 -19.739521 -19.739521 -0.94538033 1.8115346 -2.1606915 -2.486984 -19.739521 0 121100 -19.739526 -19.739526 0.058043409 0.09139504 -0.0094954555 0.092230642 -19.739526 0 121200 -19.739526 -19.739526 -0.070642799 -0.0098074739 -0.1363293 -0.065791625 -19.739526 0 121300 -19.739526 -19.739526 0.0013454614 0.055315938 0.0074301963 -0.05870975 -19.739526 0 121400 -19.739526 -19.739526 -0.00013096928 0.00084679171 0.0002848099 -0.0015245094 -19.739526 0 121500 -19.739526 -19.739526 0.0035287753 -0.00085067837 0.0020044241 0.0094325802 -19.739526 0 121600 -19.739526 -19.739526 -0.0041181616 -0.0070383176 -0.0071578247 0.0018416575 -19.739526 0 121700 -19.739526 -19.739526 -0.0056594471 -0.002123846 -0.002820305 -0.01203419 -19.739526 0 121800 -19.739526 -19.739526 -1.3933102e-05 -0.00013158832 0.00028466125 -0.00019487223 -19.739526 0 121900 -19.739526 -19.739526 8.9201998e-05 -0.00041304812 0.00047031556 0.00021033855 -19.739526 0 122000 -19.739526 -19.739526 0.00043473451 0.00018436302 0.00068633741 0.00043350312 -19.739526 0 122100 -19.739526 -19.739526 -1.5909075e-05 0.00012143115 6.9392067e-05 -0.00023855044 -19.739526 0 122121 -19.739526 -19.739526 -8.2450207e-05 -4.4101472e-05 2.7569514e-05 -0.00023081866 -19.739526 0 Loop time of 16.5204 on 1 procs for 1092 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.739520925 -19.7395260114 -19.7395260114 Force two-norm initial, final = 0.0158991 9.92418e-07 Force max component initial, final = 0.0104221 9.67287e-07 Final line search alpha, max atom move = 1 9.67287e-07 Iterations, force evaluations = 1092 2181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.198 | 16.198 | 16.198 | 0.0 | 98.05 Neigh | 0.007772 | 0.007772 | 0.007772 | 0.0 | 0.05 Comm | 0.087552 | 0.087552 | 0.087552 | 0.0 | 0.53 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.00093865 | 0.00093865 | 0.00093865 | 0.0 | 0.01 Other | | 0.2257 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135296 ave 135296 max 135296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135296 Ave neighs/atom = 1166.34 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 : 122121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122121 -19.740259 -19.740259 -0.865012 1.867914 -2.1754963 -2.2874537 -19.740259 0 122200 -19.740264 -19.740264 -0.079752124 -0.18999166 0.11034616 -0.15961087 -19.740264 0 122300 -19.740264 -19.740264 -0.012937783 -0.013287845 -0.044793158 0.019267653 -19.740264 0 122400 -19.740264 -19.740264 -0.0016884034 0.00067143407 -0.0028991078 -0.0028375365 -19.740264 0 122500 -19.740264 -19.740264 -0.0019333333 -0.0014188978 -0.0020262139 -0.0023548882 -19.740264 0 122600 -19.740264 -19.740264 -0.00071037498 0.000951971 -0.00010397073 -0.0029791252 -19.740264 0 122700 -19.740264 -19.740264 3.3613509e-06 1.1498592e-05 1.0659978e-05 -1.2074518e-05 -19.740264 0 122740 -19.740264 -19.740264 6.9474645e-06 8.1682054e-06 6.2060271e-06 6.4681611e-06 -19.740264 0 Loop time of 9.36912 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7402593219 -19.7402638254 -19.7402638254 Force two-norm initial, final = 0.0154996 5.12826e-08 Force max component initial, final = 0.00958566 3.42269e-08 Final line search alpha, max atom move = 1 3.42269e-08 Iterations, force evaluations = 619 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1867 | 9.1867 | 9.1867 | 0.0 | 98.05 Neigh | 0.0039933 | 0.0039933 | 0.0039933 | 0.0 | 0.04 Comm | 0.049695 | 0.049695 | 0.049695 | 0.0 | 0.53 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.01 Other | | 0.128 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135296 ave 135296 max 135296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135296 Ave neighs/atom = 1166.34 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122740 -19.740927 -19.740927 -0.77538498 1.9220309 -2.1889975 -2.0591883 -19.740927 0 122800 -19.740931 -19.740931 0.029153864 0.043115869 0.030689933 0.01365579 -19.740931 0 122900 -19.740931 -19.740931 0.080068381 0.067016433 0.097488527 0.075700182 -19.740931 0 123000 -19.740931 -19.740931 0.00076753726 0.00010534747 0.0035648431 -0.0013675788 -19.740931 0 123100 -19.740931 -19.740931 -1.656861e-07 -7.2936601e-06 3.1290828e-06 3.667519e-06 -19.740931 0 123110 -19.740931 -19.740931 -4.0981484e-07 -6.3994206e-06 2.1299349e-06 3.0400412e-06 -19.740931 0 Loop time of 5.58311 on 1 procs for 370 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 = -19.7409267032 -19.7409306147 -19.7409306147 Force two-norm initial, final = 0.0150621 5.84016e-08 Force max component initial, final = 0.00917287 2.68147e-08 Final line search alpha, max atom move = 0.5 1.34073e-08 Iterations, force evaluations = 370 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4727 | 5.4727 | 5.4727 | 0.0 | 98.02 Neigh | 0.003896 | 0.003896 | 0.003896 | 0.0 | 0.07 Comm | 0.029698 | 0.029698 | 0.029698 | 0.0 | 0.53 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.01 Other | | 0.07632 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135296 ave 135296 max 135296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135296 Ave neighs/atom = 1166.34 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123110 -19.741516 -19.741516 -0.68859564 1.9551799 -2.1985534 -1.8224134 -19.741516 0 123200 -19.741519 -19.741519 -0.011895928 -0.086284275 -0.019470285 0.070066777 -19.741519 0 123300 -19.741519 -19.741519 0.0026834575 -0.0072633871 0.014198663 0.0011150961 -19.741519 0 123400 -19.741519 -19.741519 0.0042931712 -0.00051312855 0.013570579 -0.00017793708 -19.741519 0 123500 -19.741519 -19.741519 0.013308371 0.010946398 0.010347481 0.018631233 -19.741519 0 123505 -19.741519 -19.741519 -0.00054890694 0.00074740941 0.00020803126 -0.0026021615 -19.741519 0 Loop time of 5.98863 on 1 procs for 395 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7415155056 -19.7415188517 -19.7415188517 Force two-norm initial, final = 0.0146 1.25281e-05 Force max component initial, final = 0.00921272 1.0904e-05 Final line search alpha, max atom move = 1 1.0904e-05 Iterations, force evaluations = 395 789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8704 | 5.8704 | 5.8704 | 0.0 | 98.03 Neigh | 0.0039451 | 0.0039451 | 0.0039451 | 0.0 | 0.07 Comm | 0.031866 | 0.031866 | 0.031866 | 0.0 | 0.53 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.01 Other | | 0.08191 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135296 ave 135296 max 135296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135296 Ave neighs/atom = 1166.34 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123505 -19.742018 -19.742018 -0.57668984 2.0175993 -2.2022958 -1.545373 -19.742018 0 123600 -19.742021 -19.742021 -0.021467093 0.055854372 -0.0027163357 -0.11753931 -19.742021 0 123700 -19.742021 -19.742021 0.0030962218 -0.022431314 0.034552261 -0.0028322819 -19.742021 0 123800 -19.742021 -19.742021 0.010683014 0.016409569 -0.022006854 0.037646329 -19.742021 0 123900 -19.742021 -19.742021 0.0024122737 0.0029376274 0.0029925466 0.0013066471 -19.742021 0 124000 -19.742021 -19.742021 -0.00098349118 -0.00084014671 -0.00082683831 -0.0012834885 -19.742021 0 124100 -19.742021 -19.742021 6.4134453e-06 -2.9578652e-05 -2.334018e-05 7.2159167e-05 -19.742021 0 124200 -19.742021 -19.742021 8.6894921e-06 2.367903e-05 2.1287471e-05 -1.8898025e-05 -19.742021 0 124300 -19.742021 -19.742021 -2.5169703e-07 -3.5910861e-07 -4.9279659e-07 9.6814124e-08 -19.742021 0 124397 -19.742021 -19.742021 1.7016611e-09 2.6909118e-10 4.1779132e-09 6.5797878e-10 -19.742021 0 Loop time of 13.4953 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7420182666 -19.7420211093 -19.7420211093 Force two-norm initial, final = 0.0141738 1.98449e-11 Force max component initial, final = 0.00922823 1.7507e-11 Final line search alpha, max atom move = 1 1.7507e-11 Iterations, force evaluations = 892 1781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.234 | 13.234 | 13.234 | 0.0 | 98.07 Neigh | 0.0039139 | 0.0039139 | 0.0039139 | 0.0 | 0.03 Comm | 0.071473 | 0.071473 | 0.071473 | 0.0 | 0.53 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.01 Other | | 0.1847 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135299 ave 135299 max 135299 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135299 Ave neighs/atom = 1166.37 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124397 -19.742428 -19.742428 -0.46293248 2.0358679 -2.201929 -1.2227363 -19.742428 0 124400 -19.742428 -19.742428 0.049471878 -0.20445591 0.42762346 -0.074751919 -19.742428 0 124500 -19.74243 -19.74243 0.0061181073 0.022316121 0.015815795 -0.019777595 -19.74243 0 124600 -19.74243 -19.74243 0.0021920483 0.0019002093 0.0088203415 -0.0041444061 -19.74243 0 124700 -19.74243 -19.74243 -0.00019212824 -0.00052866321 0.000291989 -0.00033971051 -19.74243 0 124800 -19.74243 -19.74243 0.00011904301 0.00044214624 -9.8637951e-05 1.3620746e-05 -19.74243 0 124854 -19.74243 -19.74243 -0.0002140872 -0.00015021188 -0.0001794605 -0.00031258922 -19.74243 0 Loop time of 6.92928 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7424278543 -19.7424302141 -19.7424302141 Force two-norm initial, final = 0.0136396 1.6504e-06 Force max component initial, final = 0.00922655 1.30982e-06 Final line search alpha, max atom move = 1 1.30982e-06 Iterations, force evaluations = 457 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7893 | 6.7893 | 6.7893 | 0.0 | 97.98 Neigh | 0.0077589 | 0.0077589 | 0.0077589 | 0.0 | 0.11 Comm | 0.037001 | 0.037001 | 0.037001 | 0.0 | 0.53 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.00 Modify | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.01 Other | | 0.09471 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135290 ave 135290 max 135290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135290 Ave neighs/atom = 1166.29 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 : 124854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124854 -19.742737 -19.742737 -0.37005502 2.0556701 -2.2105899 -0.95524523 -19.742737 0 124900 -19.742739 -19.742739 0.049283842 0.080532643 0.034943162 0.032375722 -19.742739 0 125000 -19.742739 -19.742739 0.02784501 0.03147508 0.034998895 0.017061057 -19.742739 0 125100 -19.742739 -19.742739 0.0011743651 0.0022260076 0.0046390685 -0.0033419808 -19.742739 0 125200 -19.742739 -19.742739 -0.00017351892 -0.00012956904 0.00017626786 -0.00056725557 -19.742739 0 125295 -19.742739 -19.742739 6.6434885e-05 0.00011054949 0.00013037367 -4.1618506e-05 -19.742739 0 Loop time of 6.67466 on 1 procs for 441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7427369152 -19.7427389097 -19.7427389097 Force two-norm initial, final = 0.0133245 9.14615e-07 Force max component initial, final = 0.00926272 5.46304e-07 Final line search alpha, max atom move = 1 5.46304e-07 Iterations, force evaluations = 441 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5437 | 6.5437 | 6.5437 | 0.0 | 98.04 Neigh | 0.003865 | 0.003865 | 0.003865 | 0.0 | 0.06 Comm | 0.035408 | 0.035408 | 0.035408 | 0.0 | 0.53 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.01 Other | | 0.09116 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135250 ave 135250 max 135250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135250 Ave neighs/atom = 1165.95 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 : 125295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125295 -19.742939 -19.742939 -0.22700612 2.1177727 -2.1835523 -0.61523876 -19.742939 0 125300 -19.74294 -19.74294 -0.78105675 -0.96756405 -1.1886181 -0.18698812 -19.74294 0 125400 -19.74294 -19.74294 0.00099958958 -0.026136802 -0.086830659 0.11596623 -19.74294 0 125500 -19.74294 -19.74294 0.001334556 -0.00043188281 0.0026458353 0.0017897156 -19.74294 0 125600 -19.74294 -19.74294 1.2055511e-05 5.7300151e-06 3.4703935e-05 -4.2674166e-06 -19.74294 0 125700 -19.74294 -19.74294 7.1634592e-06 0.00012349806 -0.00012388808 2.1880394e-05 -19.74294 0 125800 -19.74294 -19.74294 1.3425144e-06 -3.2689526e-08 1.2184342e-06 2.8417984e-06 -19.74294 0 125900 -19.74294 -19.74294 -1.588536e-08 -1.6475043e-08 3.7470616e-09 -3.4928099e-08 -19.74294 0 125960 -19.74294 -19.74294 -2.7076699e-11 -2.128092e-09 1.451736e-09 5.9512591e-10 -19.74294 0 Loop time of 10.0622 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.742938587 -19.7429403409 -19.7429403409 Force two-norm initial, final = 0.0130535 1.14031e-11 Force max component initial, final = 0.00914934 8.9165e-12 Final line search alpha, max atom move = 1 8.9165e-12 Iterations, force evaluations = 665 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8664 | 9.8664 | 9.8664 | 0.0 | 98.05 Neigh | 0.00407 | 0.00407 | 0.00407 | 0.0 | 0.04 Comm | 0.053357 | 0.053357 | 0.053357 | 0.0 | 0.53 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.01 Other | | 0.1377 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13983 ave 13983 max 13983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135282 ave 135282 max 135282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135282 Ave neighs/atom = 1166.22 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 : 125960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125960 -19.743026 -19.743026 -0.11092543 2.1237662 -2.1675577 -0.28898477 -19.743026 0 126000 -19.743028 -19.743028 0.028147265 0.025527331 -0.036279043 0.095193507 -19.743028 0 126100 -19.743028 -19.743028 0.0020499673 0.0078080703 -0.0049293593 0.0032711909 -19.743028 0 126200 -19.743028 -19.743028 -0.0059621053 -0.010266409 -0.0053399232 -0.0022799833 -19.743028 0 126300 -19.743028 -19.743028 0.00035855925 0.0012009842 0.00039247021 -0.00051777664 -19.743028 0 126328 -19.743028 -19.743028 -0.00013125772 -0.0002203751 -0.00020516717 3.1769115e-05 -19.743028 0 Loop time of 5.58875 on 1 procs for 368 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7430263652 -19.7430280166 -19.7430280166 Force two-norm initial, final = 0.0128199 1.49354e-06 Force max component initial, final = 0.00908227 9.23349e-07 Final line search alpha, max atom move = 0.5 4.61674e-07 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.478 | 5.478 | 5.478 | 0.0 | 98.02 Neigh | 0.0039129 | 0.0039129 | 0.0039129 | 0.0 | 0.07 Comm | 0.029881 | 0.029881 | 0.029881 | 0.0 | 0.53 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.00 Modify | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Other | | 0.07654 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13971 ave 13971 max 13971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135310 ave 135310 max 135310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135310 Ave neighs/atom = 1166.47 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 : 126328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126328 -19.742994 -19.742994 0.038654388 2.1523296 -2.1454538 0.10908732 -19.742994 0 126400 -19.742996 -19.742996 0.031300581 0.023889912 -0.011991719 0.082003551 -19.742996 0 126500 -19.742996 -19.742996 0.0012958357 0.0028936905 0.0036394438 -0.0026456271 -19.742996 0 126600 -19.742996 -19.742996 -0.019176006 -0.027622863 -0.021551096 -0.0083540591 -19.742996 0 126700 -19.742996 -19.742996 0.0011771305 9.8072934e-05 -0.00051442044 0.0039477389 -19.742996 0 126800 -19.742996 -19.742996 0.002376606 0.0029181789 0.0021240874 0.0020875517 -19.742996 0 126900 -19.742996 -19.742996 0.00027596499 0.0011417939 0.0004846987 -0.00079859768 -19.742996 0 127000 -19.742996 -19.742996 -9.749072e-06 -2.093425e-06 -3.7892608e-06 -2.336453e-05 -19.742996 0 127012 -19.742996 -19.742996 -9.8987143e-07 -2.6934538e-06 -1.7325883e-06 1.4564279e-06 -19.742996 0 Loop time of 10.3465 on 1 procs for 684 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7429942197 -19.7429959688 -19.7429959688 Force two-norm initial, final = 0.0127926 1.68317e-08 Force max component initial, final = 0.00901843 1.12853e-08 Final line search alpha, max atom move = 1 1.12853e-08 Iterations, force evaluations = 684 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.15 | 10.15 | 10.15 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054463 | 0.054463 | 0.054463 | 0.0 | 0.53 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.00 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.01 Other | | 0.1416 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13971 ave 13971 max 13971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135318 ave 135318 max 135318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135318 Ave neighs/atom = 1166.53 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:32:10 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.13877 6.13877 6.13877 Created orthogonal box = (0 0 0) to (7.51842 4.34076 205.565) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.0246 8.68153 10.6327 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 = 25.3 ghost atom cutoff = 25.3 binsize = 12.65, bins = 1 1 17 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) = 5.024 | 5.024 | 5.024 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -19.391646 -19.391646 410.74741 -33.021088 -33.021088 1298.2844 -19.391646 0 100 -19.685281 -19.685281 -0.82290878 0.52081524 -8.2395723 5.2500307 -19.685281 0 200 -19.688568 -19.688568 3.3632362 10.839301 3.3263494 -4.0759419 -19.688568 0 300 -19.689052 -19.689052 5.7659339 4.4807105 5.8515669 6.9655241 -19.689052 0 400 -19.689154 -19.689154 -0.63953012 -1.0328857 -0.26776831 -0.61793629 -19.689154 0 500 -19.689162 -19.689162 0.72450594 0.83962948 0.81604387 0.51784446 -19.689162 0 600 -19.689168 -19.689168 0.166722 0.31090361 -0.029942012 0.2192044 -19.689168 0 700 -19.689169 -19.689169 -0.0849294 -0.031560309 -0.12295768 -0.10027021 -19.689169 0 800 -19.689203 -19.689203 -5.4818283 -10.118747 -5.170829 -1.1559093 -19.689203 0 900 -19.730039 -19.730039 -20.621436 -52.712691 -4.0582756 -5.0933416 -19.730039 0 1000 -19.746548 -19.746548 -1.6983639 -4.3302026 -1.2111873 0.44629837 -19.746548 0 1100 -19.751557 -19.751557 -0.69795002 -9.9030174 -4.9520172 12.761185 -19.751557 0 1200 -19.755953 -19.755953 2.3865014 0.62365573 6.4928821 0.042966264 -19.755953 0 1300 -19.757395 -19.757395 5.4998638 7.7959151 4.3284919 4.3751844 -19.757395 0 1400 -19.75876 -19.75876 -0.36060825 -0.23196549 -0.24820752 -0.60165174 -19.75876 0 1500 -19.758928 -19.758928 0.74188634 0.74464779 0.96431702 0.5166942 -19.758928 0 1600 -19.760364 -19.760364 0.25364448 -0.6631263 0.52288678 0.90117298 -19.760364 0 1700 -19.760382 -19.760382 0.064555165 -0.53359679 -0.14198809 0.86925038 -19.760382 0 1800 -19.760383 -19.760383 -0.018968081 -0.0076014604 -0.013193309 -0.036109474 -19.760383 0 1900 -19.760383 -19.760383 -0.11916838 -0.19879214 -0.07753257 -0.08118043 -19.760383 0 2000 -19.760383 -19.760383 0.0020460293 -0.0075631433 -0.00045902342 0.014160255 -19.760383 0 2100 -19.760383 -19.760383 0.011704959 0.0098301658 0.015038354 0.010246359 -19.760383 0 2200 -19.760383 -19.760383 -0.0056093219 -0.0038391117 -0.0068195279 -0.006169326 -19.760383 0 2300 -19.760383 -19.760383 -0.015815563 0.02761912 -0.016808645 -0.058257165 -19.760383 0 2400 -19.760383 -19.760383 0.0023381085 0.0053812265 0.0045465712 -0.0029134723 -19.760383 0 2500 -19.760383 -19.760383 0.0011271444 0.001743251 0.0014387951 0.00019938699 -19.760383 0 2600 -19.760383 -19.760383 -0.00059304228 -0.00080464917 -0.00056900305 -0.00040547462 -19.760383 0 2700 -19.760383 -19.760383 0.0046287574 0.0051865841 0.0019744188 0.0067252694 -19.760383 0 2772 -19.760383 -19.760383 7.6853117e-05 0.00023571894 4.3813929e-05 -4.8973513e-05 -19.760383 0 Loop time of 44.6549 on 1 procs for 2772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3916463063 -19.7603832044 -19.7603832044 Force two-norm initial, final = 5.65186 1.08834e-06 Force max component initial, final = 5.43627 9.8937e-07 Final line search alpha, max atom move = 1 9.8937e-07 Iterations, force evaluations = 2772 5537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.289 | 42.289 | 42.289 | 0.0 | 94.70 Neigh | 1.465 | 1.465 | 1.465 | 0.0 | 3.28 Comm | 0.30855 | 0.30855 | 0.30855 | 0.0 | 0.69 Output | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5912 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134415 ave 134415 max 134415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134415 Ave neighs/atom = 1158.75 Neighbor list builds = 810 Dangerous builds = 553 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2772 -19.389136 -19.389136 409.37677 85.877266 -147.65647 1289.9095 -19.389136 0 2800 -19.667548 -19.667548 -52.194404 -114.78707 -52.830688 11.034549 -19.667548 0 2900 -19.680425 -19.680425 6.7308284 14.571594 6.5666926 -0.9458012 -19.680425 0 3000 -19.682312 -19.682312 -0.32359308 0.37405876 -0.73845842 -0.60637958 -19.682312 0 3100 -19.68373 -19.68373 -0.14823687 -0.84898641 0.36362004 0.040655753 -19.68373 0 3200 -19.71894 -19.71894 -59.888493 -34.506152 -69.964236 -75.195091 -19.71894 0 3300 -19.729788 -19.729788 -17.329422 -24.298798 -13.601918 -14.087549 -19.729788 0 3400 -19.735542 -19.735542 -1.3780498 -9.2512295 0.93112945 4.1859508 -19.735542 0 3500 -19.737385 -19.737385 -2.3846373 -0.926225 -3.71209 -2.5155969 -19.737385 0 3600 -19.738389 -19.738389 0.74884732 0.65804697 0.71133309 0.8771619 -19.738389 0 3700 -19.740204 -19.740204 6.2472467 9.3234782 9.4129206 0.0053413783 -19.740204 0 3800 -19.74149 -19.74149 5.8610974 3.07061 7.0123046 7.5003776 -19.74149 0 3900 -19.742737 -19.742737 -2.3610735 -4.5261327 -1.4077871 -1.1493008 -19.742737 0 4000 -19.742837 -19.742837 -0.2160939 -0.2926209 -0.22774209 -0.12791869 -19.742837 0 4100 -19.742871 -19.742871 -0.63017906 -0.38303225 -1.0679025 -0.43960243 -19.742871 0 4200 -19.7429 -19.7429 0.081190875 0.14565036 0.071745388 0.026176876 -19.7429 0 4300 -19.742918 -19.742918 0.28850567 0.37868909 0.15397739 0.33285053 -19.742918 0 4400 -19.742927 -19.742927 0.25288828 0.41953256 -0.14044993 0.4795822 -19.742927 0 4500 -19.742933 -19.742933 -0.038355639 0.29594803 -0.2954508 -0.11556414 -19.742933 0 4600 -19.742954 -19.742954 -2.2040694 -2.7063366 -0.48971046 -3.4161612 -19.742954 0 4700 -19.742963 -19.742963 -0.23077512 0.21438799 -0.12996063 -0.77675274 -19.742963 0 4800 -19.742964 -19.742964 -0.087216629 -0.11075612 -0.051544323 -0.099349445 -19.742964 0 4900 -19.742964 -19.742964 0.0045561282 0.0087626651 -0.014577983 0.019483702 -19.742964 0 5000 -19.742964 -19.742964 -0.0034717815 0.014001987 -0.025099199 0.00068186723 -19.742964 0 5100 -19.742964 -19.742964 -0.010085475 -0.0095712082 -0.0055339302 -0.015151286 -19.742964 0 5200 -19.742964 -19.742964 0.00036382647 -0.0096122833 0.0041276645 0.0065760982 -19.742964 0 5300 -19.742964 -19.742964 0.036337792 0.034017863 0.02703477 0.047960742 -19.742964 0 5400 -19.742964 -19.742964 0.0010936606 -0.001398191 -0.00018163399 0.0048608069 -19.742964 0 5500 -19.742964 -19.742964 -0.00020942903 -0.00068473473 -0.00083244364 0.00088889126 -19.742964 0 5600 -19.742964 -19.742964 -0.00098648963 -0.00045081853 -0.0012493108 -0.0012593395 -19.742964 0 5700 -19.742964 -19.742964 -0.00018191921 -0.0011981505 -0.0011820243 0.0018344172 -19.742964 0 5800 -19.742964 -19.742964 0.0013651423 0.00088125443 0.0017417094 0.001472463 -19.742964 0 5900 -19.742964 -19.742964 -6.1863625e-05 0.00040468421 -3.0660572e-05 -0.00055961451 -19.742964 0 5942 -19.742964 -19.742964 1.4157402e-06 6.8840711e-05 7.3405671e-05 -0.00013799916 -19.742964 0 Loop time of 51.0014 on 1 procs for 3170 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 = -19.3891356347 -19.7429642715 -19.7429642715 Force two-norm initial, final = 5.65519 8.70417e-07 Force max component initial, final = 5.40185 5.77771e-07 Final line search alpha, max atom move = 0.5 2.88885e-07 Iterations, force evaluations = 3170 6323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.399 | 48.399 | 48.399 | 0.0 | 94.90 Neigh | 1.5877 | 1.5877 | 1.5877 | 0.0 | 3.11 Comm | 0.34554 | 0.34554 | 0.34554 | 0.0 | 0.68 Output | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6682 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135287 ave 135287 max 135287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135287 Ave neighs/atom = 1166.27 Neighbor list builds = 890 Dangerous builds = 562 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5942 -19.699813 -19.699813 51.060499 -62.822702 82.419971 133.58423 -19.699813 0 6000 -19.709146 -19.709146 1.9986402 10.733447 -0.32226546 -4.4152611 -19.709146 0 6100 -19.709449 -19.709449 0.4464796 0.37861591 0.52187969 0.43894321 -19.709449 0 6200 -19.709475 -19.709475 0.056197806 0.12587635 -0.015460162 0.058177234 -19.709475 0 6300 -19.709476 -19.709476 0.00073252761 0.024137674 -0.025722672 0.0037825807 -19.709476 0 6400 -19.709476 -19.709476 -0.038687563 -0.070054804 -0.0020756603 -0.043932224 -19.709476 0 6500 -19.709476 -19.709476 -0.00026153554 -0.00025081125 -0.0003281547 -0.00020564067 -19.709476 0 6600 -19.709476 -19.709476 -0.00012223609 -1.3788818e-05 -0.00026667273 -8.6246715e-05 -19.709476 0 6652 -19.709476 -19.709476 5.2651805e-07 4.7974767e-07 5.7969027e-07 5.201162e-07 -19.709476 0 Loop time of 11.2694 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6998130858 -19.7094761296 -19.7094761296 Force two-norm initial, final = 0.717144 1.3843e-08 Force max component initial, final = 0.559725 2.86472e-09 Final line search alpha, max atom move = 0.5 1.43236e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.849 | 10.849 | 10.849 | 0.0 | 96.27 Neigh | 0.20343 | 0.20343 | 0.20343 | 0.0 | 1.81 Comm | 0.067773 | 0.067773 | 0.067773 | 0.0 | 0.60 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.01 Other | | 0.1486 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 Neighbor list builds = 107 Dangerous builds = 69 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6652 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6652 -19.709467 -19.709467 0.011333725 -0.0066704013 0.012749503 0.027922073 -19.709467 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: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 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 : 6652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6652 -19.709467 -19.709467 0.011333725 -0.0066704013 0.012749503 0.027922073 -19.709467 0 6700 -19.709467 -19.709467 0.00022259926 0.00051910626 0.0010401643 -0.00089147281 -19.709467 0 6800 -19.709467 -19.709467 -4.0942087e-05 -5.9224947e-05 1.6401229e-05 -8.0002542e-05 -19.709467 0 6856 -19.709467 -19.709467 0.00017701395 0.00061219545 -2.8719778e-05 -5.2433822e-05 -19.709467 0 Loop time of 3.17895 on 1 procs for 204 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7094673579 -19.7094674062 -19.7094674062 Force two-norm initial, final = 0.000250981 2.59696e-06 Force max component initial, final = 0.000117126 2.56801e-06 Final line search alpha, max atom move = 1 2.56801e-06 Iterations, force evaluations = 204 407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.12 | 3.12 | 3.12 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016359 | 0.016359 | 0.016359 | 0.0 | 0.51 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Other | | 0.04239 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6856 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6856 -19.70947 -19.70947 0.0085732599 0.019960505 0.0084951946 -0.00273592 -19.70947 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: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 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 : 6856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6856 -19.70947 -19.70947 0.0085732599 0.019960505 0.0084951946 -0.00273592 -19.70947 0 6900 -19.70947 -19.70947 -0.0071412267 -0.019623111 -0.009592425 0.0077918557 -19.70947 0 7000 -19.70947 -19.70947 0.0041342508 0.0033189664 0.0049216629 0.004162123 -19.70947 0 7100 -19.70947 -19.70947 0.00010442255 0.0020247134 0.003468657 -0.0051801027 -19.70947 0 7200 -19.70947 -19.70947 -3.8118865e-05 -3.8556214e-05 -3.9554053e-05 -3.6246328e-05 -19.70947 0 7216 -19.70947 -19.70947 9.7889563e-08 7.0576836e-06 -7.4673696e-07 -6.017278e-06 -19.70947 0 Loop time of 5.59933 on 1 procs for 360 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 = -19.7094703104 -19.7094703591 -19.7094703591 Force two-norm initial, final = 0.00023194 7.32626e-08 Force max component initial, final = 8.37294e-05 2.96053e-08 Final line search alpha, max atom move = 0.5 1.48026e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4958 | 5.4958 | 5.4958 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028712 | 0.028712 | 0.028712 | 0.0 | 0.51 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.00 Modify | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.01 Other | | 0.07432 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7216 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7216 -19.709467 -19.709467 -0.0080498657 -0.018999227 -0.0076840219 0.0025336517 -19.709467 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: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 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 : 7216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7216 -19.709467 -19.709467 -0.0080498657 -0.018999227 -0.0076840219 0.0025336517 -19.709467 0 7300 -19.709467 -19.709467 0.0010012829 0.00073702264 -0.00011472638 0.0023815524 -19.709467 0 7400 -19.709467 -19.709467 0.00081077646 -0.000417959 0.0012768674 0.001573421 -19.709467 0 7473 -19.709467 -19.709467 -0.00043021894 -0.00042023513 -0.00051061285 -0.00035980884 -19.709467 0 Loop time of 4.00652 on 1 procs for 257 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.709467403 -19.7094674153 -19.7094674153 Force two-norm initial, final = 0.000137666 4.47873e-06 Force max component initial, final = 7.96971e-05 2.1419e-06 Final line search alpha, max atom move = 1 2.1419e-06 Iterations, force evaluations = 257 513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9321 | 3.9321 | 3.9321 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020662 | 0.020662 | 0.020662 | 0.0 | 0.52 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Other | | 0.05351 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7473 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7473 -19.709467 -19.709467 -0.00069537372 -0.00082494638 -0.0012540568 -7.1179982e-06 -19.709467 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: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 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 : 7473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7473 -19.709467 -19.709467 -0.00069537372 -0.00082494638 -0.0012540568 -7.1179982e-06 -19.709467 0 7500 -19.709467 -19.709467 -2.5523794e-05 -5.9783807e-05 -0.00053557303 0.00051878546 -19.709467 0 7600 -19.709467 -19.709467 0.00058087405 0.00082442525 0.00041589368 0.00050230321 -19.709467 0 7700 -19.709467 -19.709467 2.3626921e-05 7.8913836e-05 -1.28305e-05 4.7974276e-06 -19.709467 0 7800 -19.709467 -19.709467 2.1489439e-07 2.8518084e-06 1.8875708e-07 -2.3958823e-06 -19.709467 0 7828 -19.709467 -19.709467 -1.0811766e-09 7.3604707e-10 -1.2890706e-08 8.9111291e-09 -19.709467 0 Loop time of 5.55713 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7094673942 -19.7094674062 -19.7094674062 Force two-norm initial, final = 0.000105488 2.03246e-09 Force max component initial, final = 3.74241e-05 3.33354e-10 Final line search alpha, max atom move = 0.5 1.66677e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4544 | 5.4544 | 5.4544 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02857 | 0.02857 | 0.02857 | 0.0 | 0.51 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Other | | 0.0737 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7828 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7828 -19.70947 -19.70947 -0.0038392077 0.0020674194 -0.0044650887 -0.0091199538 -19.70947 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: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 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 : 7828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7828 -19.70947 -19.70947 -0.0038392077 0.0020674194 -0.0044650887 -0.0091199538 -19.70947 0 7897 -19.70947 -19.70947 -0.00077381254 -0.00010361268 -0.00025852378 -0.0019593012 -19.70947 0 Loop time of 1.07486 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 = energy tolerance Energy initial, next-to-last, final = -19.709470299 -19.7094703104 -19.7094703104 Force two-norm initial, final = 0.000114959 1.01153e-05 Force max component initial, final = 4.03871e-05 8.21879e-06 Final line search alpha, max atom move = 1 8.21879e-06 Iterations, force evaluations = 69 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0551 | 1.0551 | 1.0551 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055313 | 0.0055313 | 0.0055313 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Other | | 0.01419 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7897 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7897 -19.709468 -19.709468 0.0016020007 -0.0014537973 0.0024505633 0.0038092362 -19.709468 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: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 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 : 7897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7897 -19.709468 -19.709468 0.0016020007 -0.0014537973 0.0024505633 0.0038092362 -19.709468 0 7900 -19.709468 -19.709468 -0.0031051449 0.01104964 -0.056939655 0.036574581 -19.709468 0 8000 -19.709468 -19.709468 -0.00023499903 -0.00025247561 -0.00019901197 -0.00025350952 -19.709468 0 8100 -19.709468 -19.709468 1.5793576e-06 -5.3979181e-07 1.1849835e-06 4.0928811e-06 -19.709468 0 8130 -19.709468 -19.709468 5.0004256e-07 8.3075439e-07 4.0479788e-07 2.6457541e-07 -19.709468 0 Loop time of 3.66543 on 1 procs for 233 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7094684913 -19.7094684943 -19.7094684943 Force two-norm initial, final = 5.8183e-05 4.10858e-09 Force max component initial, final = 2.09421e-05 3.48481e-09 Final line search alpha, max atom move = 1 3.48481e-09 Iterations, force evaluations = 233 465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5985 | 3.5985 | 3.5985 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018553 | 0.018553 | 0.018553 | 0.0 | 0.51 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Other | | 0.04804 | | | 1.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14018 ave 14018 max 14018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8130 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8130 -19.709467 -19.709467 0.0014834056 -0.00073176542 0.001779775 0.0034022073 -19.709467 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: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 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 : 8130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8130 -19.709467 -19.709467 0.0014834056 -0.00073176542 0.001779775 0.0034022073 -19.709467 0 8200 -19.709467 -19.709467 -0.005030534 -0.0083203947 -0.0072774145 0.00050620731 -19.709467 0 8300 -19.709467 -19.709467 0.00020097711 -0.00081595183 -0.00011135331 0.0015302365 -19.709467 0 8400 -19.709467 -19.709467 0.0030351772 0.0014545488 0.0032843299 0.0043666527 -19.709467 0 8500 -19.709467 -19.709467 0.00043771406 0.00080437825 -0.00034401104 0.00085277496 -19.709467 0 8578 -19.709467 -19.709467 -7.7050472e-05 -7.4959052e-05 -5.6135502e-05 -0.00010005686 -19.709467 0 Loop time of 6.97257 on 1 procs for 448 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7094674032 -19.7094674062 -19.7094674062 Force two-norm initial, final = 5.56241e-05 6.55645e-07 Force max component initial, final = 1.9865e-05 4.19714e-07 Final line search alpha, max atom move = 1 4.19714e-07 Iterations, force evaluations = 448 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8434 | 6.8434 | 6.8434 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035869 | 0.035869 | 0.035869 | 0.0 | 0.51 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.01 Other | | 0.09282 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8578 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8578 -19.709467 -19.709467 0.00051236794 -0.00018954968 0.00079286104 0.00093379246 -19.709467 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: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 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 : 8578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8578 -19.709467 -19.709467 0.00051236794 -0.00018954968 0.00079286104 0.00093379246 -19.709467 0 8600 -19.709467 -19.709467 -0.002209118 0.0017292334 -0.0011881543 -0.0071684331 -19.709467 0 8700 -19.709467 -19.709467 -0.00012970925 0.0004560604 -0.0016448817 0.00079969357 -19.709467 0 8800 -19.709467 -19.709467 0.00027457032 -0.00021089314 0.00065831182 0.00037629227 -19.709467 0 8900 -19.709467 -19.709467 9.3784463e-05 9.9177051e-05 0.00013794801 4.422833e-05 -19.709467 0 8939 -19.709467 -19.709467 -4.0189885e-06 -4.0015209e-06 -4.121709e-06 -3.9337356e-06 -19.709467 0 Loop time of 5.62846 on 1 procs for 361 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 = -19.7094670435 -19.7094670465 -19.7094670465 Force two-norm initial, final = 5.34911e-05 5.19992e-08 Force max component initial, final = 1.92601e-05 1.72896e-08 Final line search alpha, max atom move = 0.5 8.64478e-09 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5239 | 5.5239 | 5.5239 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029117 | 0.029117 | 0.029117 | 0.0 | 0.52 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.00 Modify | 0.00030732 | 0.00030732 | 0.00030732 | 0.0 | 0.01 Other | | 0.07497 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8939 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8939 -19.709467 -19.709467 -0.00030823229 0.00049950846 -8.5657551e-05 -0.0013385478 -19.709467 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: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 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 : 8939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8939 -19.709467 -19.709467 -0.00030823229 0.00049950846 -8.5657551e-05 -0.0013385478 -19.709467 0 9000 -19.709467 -19.709467 -0.00067545625 -0.00045325416 -0.00084581591 -0.0007272987 -19.709467 0 9100 -19.709467 -19.709467 -0.00042370756 0.00010350525 -0.0011641612 -0.00021046675 -19.709467 0 9200 -19.709467 -19.709467 7.9794621e-06 -9.0250694e-05 8.9674187e-05 2.4514893e-05 -19.709467 0 9300 -19.709467 -19.709467 6.2407327e-07 -4.7384924e-07 8.4115713e-07 1.5049119e-06 -19.709467 0 9301 -19.709467 -19.709467 6.2407327e-07 -4.7384924e-07 8.4115713e-07 1.5049119e-06 -19.709467 0 Loop time of 5.63279 on 1 procs for 362 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 = -19.7094674124 -19.7094674154 -19.7094674154 Force two-norm initial, final = 5.34124e-05 1.04652e-08 Force max component initial, final = 1.901e-05 6.31274e-09 Final line search alpha, max atom move = 0.5 3.15637e-09 Iterations, force evaluations = 362 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5285 | 5.5285 | 5.5285 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029013 | 0.029013 | 0.029013 | 0.0 | 0.52 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.01 Other | | 0.07489 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9301 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9301 -19.709467 -19.709467 0.00026692728 -0.00033145441 0.000160911 0.00097132524 -19.709467 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: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 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 : 9301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9301 -19.709467 -19.709467 0.00026692728 -0.00033145441 0.000160911 0.00097132524 -19.709467 0 9400 -19.709467 -19.709467 0.00083525262 0.00066575811 0.00053077571 0.0013092241 -19.709467 0 9500 -19.709467 -19.709467 -5.7315995e-06 -2.9405952e-05 -2.8207749e-05 4.0418903e-05 -19.709467 0 9600 -19.709467 -19.709467 -1.5214073e-07 -2.1138033e-07 -1.9227147e-07 -5.2770393e-08 -19.709467 0 9656 -19.709467 -19.709467 -1.1947861e-09 -1.9805057e-09 2.5657662e-10 -1.8604291e-09 -19.709467 0 Loop time of 5.53007 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7094671391 -19.7094671399 -19.7094671399 Force two-norm initial, final = 2.68924e-05 3.29575e-10 Force max component initial, final = 9.58977e-06 7.09072e-11 Final line search alpha, max atom move = 0.5 3.54536e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4276 | 5.4276 | 5.4276 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028486 | 0.028486 | 0.028486 | 0.0 | 0.52 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.01 Other | | 0.07355 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9656 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9656 -19.709467 -19.709467 4.2912183e-05 -0.00017647222 -7.2540963e-05 0.00037774973 -19.709467 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: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 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 : 9656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9656 -19.709467 -19.709467 4.2912183e-05 -0.00017647222 -7.2540963e-05 0.00037774973 -19.709467 0 9698 -19.709467 -19.709467 -8.0683294e-05 -0.00013332019 -0.00015945339 5.0723703e-05 -19.709467 0 Loop time of 0.669309 on 1 procs for 42 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 = -19.7094670458 -19.7094670465 -19.7094670465 Force two-norm initial, final = 2.65902e-05 1.67511e-06 Force max component initial, final = 9.42084e-06 6.68868e-07 Final line search alpha, max atom move = 0.5 3.34434e-07 Iterations, force evaluations = 42 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65713 | 0.65713 | 0.65713 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034232 | 0.0034232 | 0.0034232 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Other | | 0.008714 | | | 1.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9698 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9698 -19.709467 -19.709467 -0.0002610749 -0.00015534643 -0.00046450383 -0.00016337444 -19.709467 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: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 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 : 9698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9698 -19.709467 -19.709467 -0.0002610749 -0.00015534643 -0.00046450383 -0.00016337444 -19.709467 0 9700 -19.709467 -19.709467 -0.0048918312 -0.019552264 0.022993753 -0.018116983 -19.709467 0 9800 -19.709467 -19.709467 0.00014475857 -0.00011595076 0.00024762963 0.00030259685 -19.709467 0 9900 -19.709467 -19.709467 1.0191205e-06 3.1325582e-06 -2.8304169e-06 2.7552201e-06 -19.709467 0 9955 -19.709467 -19.709467 1.0559456e-08 4.9531017e-08 -7.4354324e-08 5.6501676e-08 -19.709467 0 Loop time of 4.00447 on 1 procs for 257 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7094671344 -19.7094671353 -19.7094671353 Force two-norm initial, final = 2.67292e-05 6.78353e-10 Force max component initial, final = 9.5324e-06 3.11898e-10 Final line search alpha, max atom move = 1 3.11898e-10 Iterations, force evaluations = 257 513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9305 | 3.9305 | 3.9305 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020455 | 0.020455 | 0.020455 | 0.0 | 0.51 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.00 Modify | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Other | | 0.05321 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9955 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9955 -19.709467 -19.709467 0.0001187984 -8.7776038e-06 0.00018232783 0.00018284499 -19.709467 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: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 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 : 9955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9955 -19.709467 -19.709467 0.0001187984 -8.7776038e-06 0.00018232783 0.00018284499 -19.709467 0 10000 -19.709467 -19.709467 -0.00098133874 -0.0022395867 -0.00039423365 -0.00031019591 -19.709467 0 10100 -19.709467 -19.709467 0.00018832567 -0.00051850054 0.00034888639 0.00073459116 -19.709467 0 10200 -19.709467 -19.709467 0.00046642311 0.00050860797 0.00027918827 0.0006114731 -19.709467 0 10300 -19.709467 -19.709467 0.00024253195 0.00079401779 0.00027710934 -0.00034353127 -19.709467 0 10313 -19.709467 -19.709467 3.9113324e-07 -5.0945136e-05 5.296151e-05 -8.429741e-07 -19.709467 0 Loop time of 5.58013 on 1 procs for 358 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.709467068 -19.7094670681 -19.7094670681 Force two-norm initial, final = 1.33118e-05 5.71164e-07 Force max component initial, final = 4.77575e-06 2.22161e-07 Final line search alpha, max atom move = 0.5 1.1108e-07 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4764 | 5.4764 | 5.4764 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028874 | 0.028874 | 0.028874 | 0.0 | 0.52 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.00 Modify | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.01 Other | | 0.07446 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10313 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10313 -19.709467 -19.709467 6.3345259e-05 -2.1155249e-05 0.00017722733 3.3963696e-05 -19.709467 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: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 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 : 10313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10313 -19.709467 -19.709467 6.3345259e-05 -2.1155249e-05 0.00017722733 3.3963696e-05 -19.709467 0 10400 -19.709467 -19.709467 -0.00016151942 0.00022648756 0.0011843701 -0.0018954159 -19.709467 0 10500 -19.709467 -19.709467 0.00041843017 0.00069140414 -3.1675373e-05 0.00059556175 -19.709467 0 10600 -19.709467 -19.709467 -0.00013359721 -5.9667542e-05 -0.0003042575 -3.686658e-05 -19.709467 0 10700 -19.709467 -19.709467 1.3918124e-05 9.5504815e-06 3.276976e-05 -5.6587027e-07 -19.709467 0 10783 -19.709467 -19.709467 -7.0872448e-06 -1.4019109e-05 -4.0452081e-06 -3.1974174e-06 -19.709467 0 Loop time of 7.31558 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7094670463 -19.7094670465 -19.7094670465 Force two-norm initial, final = 1.34246e-05 6.81314e-08 Force max component initial, final = 4.78021e-06 5.88067e-08 Final line search alpha, max atom move = 1 5.88067e-08 Iterations, force evaluations = 470 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1803 | 7.1803 | 7.1803 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037556 | 0.037556 | 0.037556 | 0.0 | 0.51 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.00 Modify | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.01 Other | | 0.0972 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10783 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10783 -19.709467 -19.709467 5.5072797e-09 5.4409404e-05 6.2051227e-05 -0.00011644411 -19.709467 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: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 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 : 10783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10783 -19.709467 -19.709467 5.5072797e-09 5.4409404e-05 6.2051227e-05 -0.00011644411 -19.709467 0 10800 -19.709467 -19.709467 -0.00039676836 -0.00040381457 -0.0011230388 0.00033654827 -19.709467 0 10900 -19.709467 -19.709467 1.8434507e-05 2.0821434e-05 -3.4477769e-05 6.8959855e-05 -19.709467 0 11000 -19.709467 -19.709467 2.4216139e-06 2.7206217e-06 2.0842969e-06 2.4599232e-06 -19.709467 0 11048 -19.709467 -19.709467 7.2936614e-07 3.2314841e-06 2.3812757e-06 -3.4246613e-06 -19.709467 0 Loop time of 4.1286 on 1 procs for 265 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7094670703 -19.7094670704 -19.7094670704 Force two-norm initial, final = 1.32763e-05 2.24343e-08 Force max component initial, final = 4.69101e-06 1.43656e-08 Final line search alpha, max atom move = 1 1.43656e-08 Iterations, force evaluations = 265 529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0521 | 4.0521 | 4.0521 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021234 | 0.021234 | 0.021234 | 0.0 | 0.51 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Other | | 0.05494 | | | 1.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11048 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11048 -19.709467 -19.709467 4.3202706e-06 -3.593436e-05 -2.3210582e-05 7.2105754e-05 -19.709467 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: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 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 : 11048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11048 -19.709467 -19.709467 4.3202706e-06 -3.593436e-05 -2.3210582e-05 7.2105754e-05 -19.709467 0 11100 -19.709467 -19.709467 0.00025138125 0.00026597053 -3.6412054e-05 0.00052458528 -19.709467 0 11200 -19.709467 -19.709467 -6.5449942e-05 -0.00014415386 7.1943071e-05 -0.00012413904 -19.709467 0 11294 -19.709467 -19.709467 2.9510109e-05 -0.00028381898 0.0001514232 0.00022092611 -19.709467 0 Loop time of 3.87066 on 1 procs for 246 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7094670527 -19.7094670528 -19.7094670528 Force two-norm initial, final = 6.64164e-06 1.6674e-06 Force max component initial, final = 2.34987e-06 1.19055e-06 Final line search alpha, max atom move = 1 1.19055e-06 Iterations, force evaluations = 246 491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7997 | 3.7997 | 3.7997 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019694 | 0.019694 | 0.019694 | 0.0 | 0.51 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Other | | 0.05097 | | | 1.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11294 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11294 -19.709467 -19.709467 1.9141316e-05 -0.00031332963 0.00011129577 0.00025945781 -19.709467 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: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 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 : 11294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11294 -19.709467 -19.709467 1.9141316e-05 -0.00031332963 0.00011129577 0.00025945781 -19.709467 0 11300 -19.709467 -19.709467 -0.00098239251 -0.00079904036 -0.0011867381 -0.00096139909 -19.709467 0 11400 -19.709467 -19.709467 -0.00014786109 0.00016213858 -0.00048257251 -0.00012314933 -19.709467 0 11451 -19.709467 -19.709467 4.072714e-05 0.00012555093 -4.7967741e-05 4.4598229e-05 -19.709467 0 Loop time of 2.4468 on 1 procs for 157 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7094670465 -19.7094670465 -19.7094670465 Force two-norm initial, final = 6.92252e-06 7.17586e-07 Force max component initial, final = 2.36766e-06 5.26655e-07 Final line search alpha, max atom move = 1 5.26655e-07 Iterations, force evaluations = 157 313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4013 | 2.4013 | 2.4013 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01263 | 0.01263 | 0.01263 | 0.0 | 0.52 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Other | | 0.03271 | | | 1.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14031 ave 14031 max 14031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134766 ave 134766 max 134766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134766 Ave neighs/atom = 1161.78 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:03:02 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.13877 6.13877 6.13877 Created orthogonal box = (0 0 0) to (7.51842 4.34076 205.565) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.0246 8.68153 10.6327 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 = 25.3 ghost atom cutoff = 25.3 binsize = 12.65, bins = 1 1 17 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) = 5.024 | 5.024 | 5.024 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -19.391646 -19.391646 410.74741 -33.021088 -33.021088 1298.2844 -19.391646 0 100 -19.685281 -19.685281 -0.82290878 0.52081524 -8.2395723 5.2500307 -19.685281 0 200 -19.688568 -19.688568 3.3632362 10.839301 3.3263494 -4.0759419 -19.688568 0 300 -19.689052 -19.689052 5.7659339 4.4807105 5.8515669 6.9655241 -19.689052 0 400 -19.689154 -19.689154 -0.63953012 -1.0328857 -0.26776831 -0.61793629 -19.689154 0 500 -19.689162 -19.689162 0.72450594 0.83962948 0.81604387 0.51784446 -19.689162 0 600 -19.689168 -19.689168 0.166722 0.31090361 -0.029942012 0.2192044 -19.689168 0 700 -19.689169 -19.689169 -0.0849294 -0.031560309 -0.12295768 -0.10027021 -19.689169 0 800 -19.689203 -19.689203 -5.4818283 -10.118747 -5.170829 -1.1559093 -19.689203 0 900 -19.730039 -19.730039 -20.621436 -52.712691 -4.0582756 -5.0933416 -19.730039 0 1000 -19.746548 -19.746548 -1.6983639 -4.3302026 -1.2111873 0.44629837 -19.746548 0 1100 -19.751557 -19.751557 -0.69795002 -9.9030174 -4.9520172 12.761185 -19.751557 0 1200 -19.755953 -19.755953 2.3865014 0.62365573 6.4928821 0.042966264 -19.755953 0 1300 -19.757395 -19.757395 5.4998638 7.7959151 4.3284919 4.3751844 -19.757395 0 1400 -19.75876 -19.75876 -0.36060825 -0.23196549 -0.24820752 -0.60165174 -19.75876 0 1500 -19.758928 -19.758928 0.74188634 0.74464779 0.96431702 0.5166942 -19.758928 0 1600 -19.760364 -19.760364 0.25364448 -0.6631263 0.52288678 0.90117298 -19.760364 0 1700 -19.760382 -19.760382 0.064555165 -0.53359679 -0.14198809 0.86925038 -19.760382 0 1800 -19.760383 -19.760383 -0.018968081 -0.0076014604 -0.013193309 -0.036109474 -19.760383 0 1900 -19.760383 -19.760383 -0.11916838 -0.19879214 -0.07753257 -0.08118043 -19.760383 0 2000 -19.760383 -19.760383 0.0020460293 -0.0075631433 -0.00045902342 0.014160255 -19.760383 0 2100 -19.760383 -19.760383 0.011704959 0.0098301658 0.015038354 0.010246359 -19.760383 0 2200 -19.760383 -19.760383 -0.0056093219 -0.0038391117 -0.0068195279 -0.006169326 -19.760383 0 2300 -19.760383 -19.760383 -0.015815563 0.02761912 -0.016808645 -0.058257165 -19.760383 0 2400 -19.760383 -19.760383 0.0023381085 0.0053812265 0.0045465712 -0.0029134723 -19.760383 0 2500 -19.760383 -19.760383 0.0011271444 0.001743251 0.0014387951 0.00019938699 -19.760383 0 2600 -19.760383 -19.760383 -0.00059304228 -0.00080464917 -0.00056900305 -0.00040547462 -19.760383 0 2700 -19.760383 -19.760383 0.0046287574 0.0051865841 0.0019744188 0.0067252694 -19.760383 0 2772 -19.760383 -19.760383 7.6853117e-05 0.00023571894 4.3813929e-05 -4.8973513e-05 -19.760383 0 Loop time of 43.732 on 1 procs for 2772 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.3916463063 -19.7603832044 -19.7603832044 Force two-norm initial, final = 5.65186 1.08834e-06 Force max component initial, final = 5.43627 9.8937e-07 Final line search alpha, max atom move = 1 9.8937e-07 Iterations, force evaluations = 2772 5537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.355 | 41.355 | 41.355 | 0.0 | 94.56 Neigh | 1.4738 | 1.4738 | 1.4738 | 0.0 | 3.37 Comm | 0.31004 | 0.31004 | 0.31004 | 0.0 | 0.71 Output | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5924 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14086 ave 14086 max 14086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134415 ave 134415 max 134415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134415 Ave neighs/atom = 1158.75 Neighbor list builds = 810 Dangerous builds = 553 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2772 -19.389136 -19.389136 409.37677 85.877266 -147.65647 1289.9095 -19.389136 0 2800 -19.667548 -19.667548 -52.194404 -114.78707 -52.830688 11.034549 -19.667548 0 2900 -19.680425 -19.680425 6.7308284 14.571594 6.5666926 -0.9458012 -19.680425 0 3000 -19.682312 -19.682312 -0.32359308 0.37405876 -0.73845842 -0.60637958 -19.682312 0 3100 -19.68373 -19.68373 -0.14823687 -0.84898641 0.36362004 0.040655753 -19.68373 0 3200 -19.71894 -19.71894 -59.888493 -34.506152 -69.964236 -75.195091 -19.71894 0 3300 -19.729788 -19.729788 -17.329422 -24.298798 -13.601918 -14.087549 -19.729788 0 3400 -19.735542 -19.735542 -1.3780498 -9.2512295 0.93112945 4.1859508 -19.735542 0 3500 -19.737385 -19.737385 -2.3846373 -0.926225 -3.71209 -2.5155969 -19.737385 0 3600 -19.738389 -19.738389 0.74884732 0.65804697 0.71133309 0.8771619 -19.738389 0 3700 -19.740204 -19.740204 6.2472467 9.3234782 9.4129206 0.0053413783 -19.740204 0 3800 -19.74149 -19.74149 5.8610974 3.07061 7.0123046 7.5003776 -19.74149 0 3900 -19.742737 -19.742737 -2.3610735 -4.5261327 -1.4077871 -1.1493008 -19.742737 0 4000 -19.742837 -19.742837 -0.2160939 -0.2926209 -0.22774209 -0.12791869 -19.742837 0 4100 -19.742871 -19.742871 -0.63017906 -0.38303225 -1.0679025 -0.43960243 -19.742871 0 4200 -19.7429 -19.7429 0.081190875 0.14565036 0.071745388 0.026176876 -19.7429 0 4300 -19.742918 -19.742918 0.28850567 0.37868909 0.15397739 0.33285053 -19.742918 0 4400 -19.742927 -19.742927 0.25288828 0.41953256 -0.14044993 0.4795822 -19.742927 0 4500 -19.742933 -19.742933 -0.038355639 0.29594803 -0.2954508 -0.11556414 -19.742933 0 4600 -19.742954 -19.742954 -2.2040694 -2.7063366 -0.48971046 -3.4161612 -19.742954 0 4700 -19.742963 -19.742963 -0.23077512 0.21438799 -0.12996063 -0.77675274 -19.742963 0 4800 -19.742964 -19.742964 -0.087216629 -0.11075612 -0.051544323 -0.099349445 -19.742964 0 4900 -19.742964 -19.742964 0.0045561282 0.0087626651 -0.014577983 0.019483702 -19.742964 0 5000 -19.742964 -19.742964 -0.0034717815 0.014001987 -0.025099199 0.00068186723 -19.742964 0 5100 -19.742964 -19.742964 -0.010085475 -0.0095712082 -0.0055339302 -0.015151286 -19.742964 0 5200 -19.742964 -19.742964 0.00036382647 -0.0096122833 0.0041276645 0.0065760982 -19.742964 0 5300 -19.742964 -19.742964 0.036337792 0.034017863 0.02703477 0.047960742 -19.742964 0 5400 -19.742964 -19.742964 0.0010936606 -0.001398191 -0.00018163399 0.0048608069 -19.742964 0 5500 -19.742964 -19.742964 -0.00020942903 -0.00068473473 -0.00083244364 0.00088889126 -19.742964 0 5600 -19.742964 -19.742964 -0.00098648963 -0.00045081853 -0.0012493108 -0.0012593395 -19.742964 0 5700 -19.742964 -19.742964 -0.00018191921 -0.0011981505 -0.0011820243 0.0018344172 -19.742964 0 5800 -19.742964 -19.742964 0.0013651423 0.00088125443 0.0017417094 0.001472463 -19.742964 0 5900 -19.742964 -19.742964 -6.1863625e-05 0.00040468421 -3.0660572e-05 -0.00055961451 -19.742964 0 5942 -19.742964 -19.742964 1.4157402e-06 6.8840711e-05 7.3405671e-05 -0.00013799916 -19.742964 0 Loop time of 49.6401 on 1 procs for 3170 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 = -19.3891356347 -19.7429642715 -19.7429642715 Force two-norm initial, final = 5.65519 8.70417e-07 Force max component initial, final = 5.40185 5.77771e-07 Final line search alpha, max atom move = 0.5 2.88885e-07 Iterations, force evaluations = 3170 6323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.024 | 47.024 | 47.024 | 0.0 | 94.73 Neigh | 1.5982 | 1.5982 | 1.5982 | 0.0 | 3.22 Comm | 0.3483 | 0.3483 | 0.3483 | 0.0 | 0.70 Output | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6691 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13970 ave 13970 max 13970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135287 ave 135287 max 135287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135287 Ave neighs/atom = 1166.27 Neighbor list builds = 890 Dangerous builds = 562 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5942 -19.743037 -19.743037 0.20435552 1.8344209 -1.2008245 -0.020529806 -19.743037 0 6000 -19.743037 -19.743037 -0.0020085474 -0.010508305 0.00056058392 0.0039220788 -19.743037 0 6100 -19.743037 -19.743037 -0.00014966394 -0.00030722372 -0.00047061333 0.00032884522 -19.743037 0 6200 -19.743037 -19.743037 0.00086757544 0.0025843768 0.0016096857 -0.0015913361 -19.743037 0 6297 -19.743037 -19.743037 3.7256534e-07 6.9847554e-06 -8.7656044e-06 2.898545e-06 -19.743037 0 Loop time of 5.36862 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7430370627 -19.7430374082 -19.7430374082 Force two-norm initial, final = 0.00919464 7.79112e-07 Force max component initial, final = 0.00768632 1.66506e-07 Final line search alpha, max atom move = 0.5 8.32531e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2667 | 5.2667 | 5.2667 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0284 | 0.0284 | 0.0284 | 0.0 | 0.53 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.00 Other | | 0.07319 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13982 ave 13982 max 13982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135064 ave 135064 max 135064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135064 Ave neighs/atom = 1164.34 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 : 6297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6297 -19.699803 -19.699803 51.04415 -63.05465 82.412413 133.77469 -19.699803 0 6300 -19.700896 -19.700896 16.157604 5.3353696 5.907575 37.229869 -19.700896 0 6400 -19.709384 -19.709384 -1.6837618 -3.4979642 -1.0070422 -0.54627904 -19.709384 0 6500 -19.709489 -19.709489 0.0066952349 -0.011113457 -0.013154599 0.044353761 -19.709489 0 6600 -19.709489 -19.709489 -0.074273449 -0.061931264 -0.057689101 -0.10319998 -19.709489 0 6700 -19.709489 -19.709489 0.0031975062 -0.0044804087 0.0021632388 0.011909689 -19.709489 0 6800 -19.709489 -19.709489 0.00016338282 0.00021944102 0.00017458444 9.6122992e-05 -19.709489 0 6900 -19.709489 -19.709489 -2.9831413e-05 -5.5869942e-06 2.6923208e-06 -8.6599567e-05 -19.709489 0 7000 -19.709489 -19.709489 5.1956202e-09 -6.9347091e-08 5.4940869e-09 7.9439865e-08 -19.709489 0 7003 -19.709489 -19.709489 -3.3053263e-09 -3.0177651e-09 -4.1243001e-09 -2.7739138e-09 -19.709489 0 Loop time of 10.8234 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.6998027641 -19.7094892142 -19.7094892142 Force two-norm initial, final = 0.718132 9.30499e-10 Force max component initial, final = 0.560526 1.71651e-10 Final line search alpha, max atom move = 0.5 8.58256e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.453 | 10.453 | 10.453 | 0.0 | 96.57 Neigh | 0.15807 | 0.15807 | 0.15807 | 0.0 | 1.46 Comm | 0.064867 | 0.064867 | 0.064867 | 0.0 | 0.60 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.01 Other | | 0.1471 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134763 ave 134763 max 134763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134763 Ave neighs/atom = 1161.75 Neighbor list builds = 82 Dangerous builds = 52 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7003 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7003 -19.70948 -19.70948 0.022914648 0.010568679 0.014700069 0.043475194 -19.70948 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: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 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 : 7003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7003 -19.70948 -19.70948 0.022914648 0.010568679 0.014700069 0.043475194 -19.70948 0 7100 -19.70948 -19.70948 0.012197371 0.0062854289 0.014648182 0.015658502 -19.70948 0 7200 -19.70948 -19.70948 -0.001276987 -0.005032112 -0.002830961 0.0040321121 -19.70948 0 7300 -19.70948 -19.70948 -0.0056075631 -0.0015113896 -0.007116325 -0.0081949746 -19.70948 0 7400 -19.70948 -19.70948 -0.00015423972 -0.00010737022 -0.00025395141 -0.00010139753 -19.70948 0 7418 -19.70948 -19.70948 -0.00012068628 -4.6369149e-05 -9.835477e-05 -0.00021733493 -19.70948 0 Loop time of 6.26357 on 1 procs for 415 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7094798172 -19.709479867 -19.709479867 Force two-norm initial, final = 0.000291383 1.44258e-06 Force max component initial, final = 0.000182369 9.11671e-07 Final line search alpha, max atom move = 1 9.11671e-07 Iterations, force evaluations = 415 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1439 | 6.1439 | 6.1439 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033147 | 0.033147 | 0.033147 | 0.0 | 0.53 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.00 Modify | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.01 Other | | 0.08607 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7418 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7418 -19.709482 -19.709482 0.00090946663 0.0072304183 0.00060083098 -0.0051028494 -19.709482 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: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 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 : 7418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7418 -19.709482 -19.709482 0.00090946663 0.0072304183 0.00060083098 -0.0051028494 -19.709482 0 7500 -19.709482 -19.709482 -0.0026405458 -0.0042421328 0.0068194318 -0.010498936 -19.709482 0 7600 -19.709482 -19.709482 -0.00013952969 0.00034209625 -0.0012316395 0.00047095421 -19.709482 0 7688 -19.709482 -19.709482 -8.538519e-05 -3.6278317e-05 -0.00018532432 -3.4552929e-05 -19.709482 0 Loop time of 4.0786 on 1 procs for 270 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7094821421 -19.7094821905 -19.7094821905 Force two-norm initial, final = 0.000215846 1.03348e-06 Force max component initial, final = 7.7224e-05 7.77394e-07 Final line search alpha, max atom move = 1 7.77394e-07 Iterations, force evaluations = 270 539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.001 | 4.001 | 4.001 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021573 | 0.021573 | 0.021573 | 0.0 | 0.53 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.00 Modify | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Other | | 0.05576 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7688 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7688 -19.70948 -19.70948 -0.00066618852 -0.0076305536 -0.00040295293 0.006034941 -19.70948 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: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7688 -19.70948 -19.70948 -0.00066618852 -0.0076305536 -0.00040295293 0.006034941 -19.70948 0 7700 -19.70948 -19.70948 -0.0011093945 -0.0047064564 0.0076549983 -0.0062767252 -19.70948 0 7800 -19.70948 -19.70948 -0.00022686036 -0.00081080612 -0.00019110407 0.00032132912 -19.70948 0 7900 -19.70948 -19.70948 -4.800474e-06 -4.1552695e-06 -1.7308109e-05 7.0619566e-06 -19.70948 0 7982 -19.70948 -19.70948 -1.3348259e-06 -1.401063e-06 -1.2117239e-06 -1.3916906e-06 -19.70948 0 Loop time of 4.45024 on 1 procs for 294 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7094795565 -19.7094795686 -19.7094795686 Force two-norm initial, final = 0.000114511 1.34177e-08 Force max component initial, final = 4.01654e-05 5.87715e-09 Final line search alpha, max atom move = 1 5.87715e-09 Iterations, force evaluations = 294 588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3654 | 4.3654 | 4.3654 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023666 | 0.023666 | 0.023666 | 0.0 | 0.53 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.00 Modify | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Other | | 0.06082 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7982 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7982 -19.70948 -19.70948 -0.00036970702 0.00025272423 -0.00038577632 -0.00097606898 -19.70948 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: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 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 : 7982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7982 -19.70948 -19.70948 -0.00036970702 0.00025272423 -0.00038577632 -0.00097606898 -19.70948 0 8000 -19.70948 -19.70948 -0.0024401182 -0.031629922 0.0027002142 0.021609353 -19.70948 0 8100 -19.70948 -19.70948 -0.0001530368 -0.00054509013 0.00010381016 -1.7830437e-05 -19.70948 0 8200 -19.70948 -19.70948 -2.3885277e-06 -1.6313228e-05 1.3784409e-05 -4.6367647e-06 -19.70948 0 8288 -19.70948 -19.70948 -6.9680098e-06 -3.8188335e-06 -6.3540039e-06 -1.0731192e-05 -19.70948 0 Loop time of 4.65784 on 1 procs for 306 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7094798551 -19.709479867 -19.709479867 Force two-norm initial, final = 0.000106215 5.52414e-08 Force max component initial, final = 3.79019e-05 4.50149e-08 Final line search alpha, max atom move = 1 4.50149e-08 Iterations, force evaluations = 306 611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5683 | 4.5683 | 4.5683 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025072 | 0.025072 | 0.025072 | 0.0 | 0.54 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Other | | 0.06413 | | | 1.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8288 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8288 -19.709479 -19.709479 0.00063399211 -0.0004476623 0.00066302036 0.0016866183 -19.709479 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: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 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 : 8288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8288 -19.709479 -19.709479 0.00063399211 -0.0004476623 0.00066302036 0.0016866183 -19.709479 0 8300 -19.709479 -19.709479 -0.011297542 -0.010182555 -0.008699987 -0.015010084 -19.709479 0 8400 -19.709479 -19.709479 -0.00035091302 0.00030408412 -0.00026836643 -0.0010884568 -19.709479 0 8500 -19.709479 -19.709479 5.336607e-05 7.3624107e-05 8.9058093e-05 -2.5839882e-06 -19.709479 0 8600 -19.709479 -19.709479 1.8055439e-07 1.416946e-08 1.6814209e-07 3.5935163e-07 -19.709479 0 8649 -19.709479 -19.709479 -2.6289278e-07 -7.8769372e-07 3.0529691e-08 -3.1514302e-08 -19.709479 0 Loop time of 5.45012 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7094793506 -19.7094793536 -19.7094793536 Force two-norm initial, final = 5.36549e-05 3.62631e-09 Force max component initial, final = 1.92982e-05 3.3042e-09 Final line search alpha, max atom move = 1 3.3042e-09 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3461 | 5.3461 | 5.3461 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028845 | 0.028845 | 0.028845 | 0.0 | 0.53 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.01 Other | | 0.07474 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8649 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8649 -19.70948 -19.70948 -0.00025282275 0.00017316073 -0.00026079258 -0.00067083639 -19.70948 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: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 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 : 8649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8649 -19.70948 -19.70948 -0.00025282275 0.00017316073 -0.00026079258 -0.00067083639 -19.70948 0 8700 -19.70948 -19.70948 7.7660975e-05 -7.5353844e-05 0.00043523469 -0.00012689792 -19.70948 0 8800 -19.70948 -19.70948 -3.3059265e-07 1.2655198e-06 -1.1878376e-06 -1.0694602e-06 -19.70948 0 8900 -19.70948 -19.70948 -1.2952446e-09 -1.565119e-09 7.9555891e-10 -3.1161738e-09 -19.70948 0 8961 -19.70948 -19.70948 -9.9596665e-11 -2.0780717e-10 7.9267537e-10 -8.836582e-10 -19.70948 0 Loop time of 4.74433 on 1 procs for 312 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7094795657 -19.7094795686 -19.7094795686 Force two-norm initial, final = 5.31521e-05 5.08076e-12 Force max component initial, final = 1.89941e-05 3.70675e-12 Final line search alpha, max atom move = 1 3.70675e-12 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6543 | 4.6543 | 4.6543 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024978 | 0.024978 | 0.024978 | 0.0 | 0.53 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.01 Other | | 0.06465 | | | 1.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8961 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8961 -19.709479 -19.709479 0.00024047307 -0.0001661693 0.00024968491 0.00063790358 -19.709479 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: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 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 : 8961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8961 -19.709479 -19.709479 0.00024047307 -0.0001661693 0.00024968491 0.00063790358 -19.709479 0 9000 -19.709479 -19.709479 -0.004175615 -0.0043583679 -0.0032287693 -0.0049397078 -19.709479 0 9100 -19.709479 -19.709479 -0.00058530429 -0.00042194377 -1.0690968e-05 -0.0013232781 -19.709479 0 9200 -19.709479 -19.709479 -0.00014489146 0.00010872277 -0.00011616892 -0.00042722823 -19.709479 0 9300 -19.709479 -19.709479 4.2255066e-07 2.3466714e-05 9.6361011e-06 -3.1835163e-05 -19.709479 0 9316 -19.709479 -19.709479 -6.2862618e-08 -4.2106132e-08 -8.2706033e-08 -6.3775688e-08 -19.709479 0 Loop time of 5.3664 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7094793693 -19.7094793701 -19.7094793701 Force two-norm initial, final = 2.66984e-05 2.25278e-08 Force max component initial, final = 9.58354e-06 4.89381e-09 Final line search alpha, max atom move = 0.5 2.4469e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2642 | 5.2642 | 5.2642 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028319 | 0.028319 | 0.028319 | 0.0 | 0.53 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.01 Other | | 0.07344 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9316 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9316 -19.709479 -19.709479 1.7030571e-05 -1.1763655e-05 1.7052614e-05 4.5802753e-05 -19.709479 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: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 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 : 9316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9316 -19.709479 -19.709479 1.7030571e-05 -1.1763655e-05 1.7052614e-05 4.5802753e-05 -19.709479 0 9400 -19.709479 -19.709479 0.0015911322 -0.00068832069 0.0015545194 0.003907198 -19.709479 0 9500 -19.709479 -19.709479 0.00093379612 0.00058815359 0.0010636639 0.0011495709 -19.709479 0 9600 -19.709479 -19.709479 0.00093340251 0.0011305102 0.0013751388 0.00029455856 -19.709479 0 9674 -19.709479 -19.709479 -3.3183114e-07 -3.9539804e-05 4.607422e-05 -7.5299101e-06 -19.709479 0 Loop time of 5.41142 on 1 procs for 358 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7094793528 -19.7094793536 -19.7094793536 Force two-norm initial, final = 2.65339e-05 7.73271e-07 Force max component initial, final = 9.41595e-06 1.93271e-07 Final line search alpha, max atom move = 0.5 9.66355e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3083 | 5.3083 | 5.3083 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028649 | 0.028649 | 0.028649 | 0.0 | 0.53 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.00 Modify | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.01 Other | | 0.07408 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9674 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9674 -19.70948 -19.70948 -0.00020656682 0.0001031457 -0.00016927772 -0.00055356845 -19.70948 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: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 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 : 9674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9674 -19.70948 -19.70948 -0.00020656682 0.0001031457 -0.00016927772 -0.00055356845 -19.70948 0 9700 -19.70948 -19.70948 -0.00058694576 -0.00085253803 -0.0012023415 0.00029404228 -19.70948 0 9800 -19.70948 -19.70948 -0.00026529134 -0.0004719029 -0.00030498103 -1.8990105e-05 -19.70948 0 9900 -19.70948 -19.70948 -4.1516005e-05 -6.3258963e-05 -5.0537605e-05 -1.0751447e-05 -19.70948 0 10000 -19.70948 -19.70948 -8.328343e-06 -8.7535192e-06 -1.2133908e-05 -4.0976014e-06 -19.70948 0 10021 -19.70948 -19.70948 2.7122236e-06 1.0438656e-06 -1.3197773e-06 8.4125823e-06 -19.70948 0 Loop time of 5.24525 on 1 procs for 347 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7094795184 -19.7094795192 -19.7094795192 Force two-norm initial, final = 2.67553e-05 3.60186e-08 Force max component initial, final = 9.59643e-06 3.52889e-08 Final line search alpha, max atom move = 1 3.52889e-08 Iterations, force evaluations = 347 693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1454 | 5.1454 | 5.1454 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027738 | 0.027738 | 0.027738 | 0.0 | 0.53 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.01 Other | | 0.07166 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10021 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10021 -19.709479 -19.709479 0.00013440348 -9.0117687e-05 0.00013620486 0.00035712327 -19.709479 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: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 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 : 10021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10021 -19.709479 -19.709479 0.00013440348 -9.0117687e-05 0.00013620486 0.00035712327 -19.709479 0 10100 -19.709479 -19.709479 -0.00040552694 -0.00020640654 0.00012305683 -0.0011332311 -19.709479 0 10200 -19.709479 -19.709479 -0.00019481647 -0.00042315635 -0.00055690899 0.00039561593 -19.709479 0 10300 -19.709479 -19.709479 0.00058921121 0.0006845566 0.0005573102 0.00052576685 -19.709479 0 10376 -19.709479 -19.709479 2.5922558e-07 9.0580056e-07 -1.5853075e-07 3.0406931e-08 -19.709479 0 Loop time of 5.36627 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -19.7094794134 -19.7094794136 -19.7094794136 Force two-norm initial, final = 1.33697e-05 2.93113e-07 Force max component initial, final = 4.80258e-06 6.06227e-08 Final line search alpha, max atom move = 0.5 3.03113e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2642 | 5.2642 | 5.2642 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028354 | 0.028354 | 0.028354 | 0.0 | 0.53 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.00 Modify | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Other | | 0.07335 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10376 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10376 -19.709479 -19.709479 7.6107758e-05 -5.1645536e-05 7.923147e-05 0.00020073734 -19.709479 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: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 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 : 10376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10376 -19.709479 -19.709479 7.6107758e-05 -5.1645536e-05 7.923147e-05 0.00020073734 -19.709479 0 10400 -19.709479 -19.709479 -0.00099083356 -0.00037722514 -0.00049979451 -0.002095481 -19.709479 0 10500 -19.709479 -19.709479 -0.00094885544 -0.00082039888 -0.00045779012 -0.0015683773 -19.709479 0 10600 -19.709479 -19.709479 -0.00046001954 -0.00021491671 -0.0004404199 -0.00072472202 -19.709479 0 10700 -19.709479 -19.709479 -2.2992025e-05 -1.3160165e-05 -2.083116e-05 -3.4984751e-05 -19.709479 0 10800 -19.709479 -19.709479 -5.2060258e-07 -5.4419529e-07 -3.2249332e-07 -6.9511914e-07 -19.709479 0 10900 -19.709479 -19.709479 1.3966524e-08 -2.0413954e-08 2.8883212e-09 5.9425205e-08 -19.709479 0 Loop time of 7.91838 on 1 procs for 524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7094793534 -19.7094793536 -19.7094793536 Force two-norm initial, final = 1.33554e-05 2.63999e-10 Force max component initial, final = 4.77976e-06 2.49275e-10 Final line search alpha, max atom move = 1 2.49275e-10 Iterations, force evaluations = 524 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7671 | 7.7671 | 7.7671 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042156 | 0.042156 | 0.042156 | 0.0 | 0.53 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.01 Other | | 0.1086 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10900 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10900 -19.709479 -19.709479 2.0015468e-05 -1.3958251e-05 2.1253222e-05 5.2751433e-05 -19.709479 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: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 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 : 10900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10900 -19.709479 -19.709479 2.0015468e-05 -1.3958251e-05 2.1253222e-05 5.2751433e-05 -19.709479 0 11000 -19.709479 -19.709479 0.00087730679 0.00033332459 0.00096742651 0.0013311693 -19.709479 0 11100 -19.709479 -19.709479 3.5422597e-06 0.00012901274 3.07783e-05 -0.00014916426 -19.709479 0 11200 -19.709479 -19.709479 -1.4054758e-06 -1.49912e-06 -1.8014894e-06 -9.1581791e-07 -19.709479 0 11260 -19.709479 -19.709479 1.6946542e-10 1.6998983e-08 -1.0589126e-08 -5.9014616e-09 -19.709479 0 Loop time of 5.43941 on 1 procs for 360 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 = -19.7094793389 -19.7094793391 -19.7094793391 Force two-norm initial, final = 1.3267e-05 1.57973e-09 Force max component initial, final = 4.7181e-06 2.73361e-10 Final line search alpha, max atom move = 0.5 1.36681e-10 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3355 | 5.3355 | 5.3355 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028922 | 0.028922 | 0.028922 | 0.0 | 0.53 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.01 Other | | 0.07455 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11260 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11260 -19.709479 -19.709479 -3.5843247e-05 2.4690965e-05 -3.6897362e-05 -9.5323343e-05 -19.709479 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: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 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 : 11260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11260 -19.709479 -19.709479 -3.5843247e-05 2.4690965e-05 -3.6897362e-05 -9.5323343e-05 -19.709479 0 11283 -19.709479 -19.709479 0.00013139884 3.980829e-05 0.00012329808 0.00023109015 -19.709479 0 Loop time of 0.354514 on 1 procs for 23 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7094793699 -19.70947937 -19.70947937 Force two-norm initial, final = 1.32721e-05 1.55306e-06 Force max component initial, final = 4.72788e-06 9.69371e-07 Final line search alpha, max atom move = 1 9.69371e-07 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34782 | 0.34782 | 0.34782 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018725 | 0.0018725 | 0.0018725 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Other | | 0.0048 | | | 1.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11283 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11283 -19.709479 -19.709479 0.00015643973 2.2535742e-05 0.00014917455 0.0002976089 -19.709479 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: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 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 : 11283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11283 -19.709479 -19.709479 0.00015643973 2.2535742e-05 0.00014917455 0.0002976089 -19.709479 0 11300 -19.709479 -19.709479 -0.0009319959 -0.0014774598 4.7160171e-05 -0.0013656881 -19.709479 0 11400 -19.709479 -19.709479 1.805254e-06 3.7409024e-06 -1.0630706e-08 1.6854904e-06 -19.709479 0 11500 -19.709479 -19.709479 -4.4665897e-10 -3.1217018e-09 -5.8773666e-09 7.6590915e-09 -19.709479 0 11510 -19.709479 -19.709479 -9.6428115e-09 -1.4193837e-08 -4.5592914e-09 -1.0175306e-08 -19.709479 0 Loop time of 3.43091 on 1 procs for 227 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7094793488 -19.7094793489 -19.7094793489 Force two-norm initial, final = 6.81567e-06 8.87756e-11 Force max component initial, final = 2.35253e-06 5.954e-11 Final line search alpha, max atom move = 1 5.954e-11 Iterations, force evaluations = 227 453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3655 | 3.3655 | 3.3655 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018247 | 0.018247 | 0.018247 | 0.0 | 0.53 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Other | | 0.04693 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11510 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11510 -19.709479 -19.709479 1.1087892e-05 -7.6478805e-06 1.135905e-05 2.9552506e-05 -19.709479 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: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 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 : 11510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11510 -19.709479 -19.709479 1.1087892e-05 -7.6478805e-06 1.135905e-05 2.9552506e-05 -19.709479 0 11600 -19.709479 -19.709479 -9.501379e-05 0.00026876758 0.00014043305 -0.000694242 -19.709479 0 11700 -19.709479 -19.709479 -3.4920993e-06 1.9573124e-06 1.186452e-05 -2.429813e-05 -19.709479 0 11800 -19.709479 -19.709479 -2.2597143e-08 1.396737e-07 -8.9161913e-09 -1.9854894e-07 -19.709479 0 11849 -19.709479 -19.709479 4.643825e-07 3.2898301e-07 5.5214339e-07 5.1202109e-07 -19.709479 0 Loop time of 5.12088 on 1 procs for 339 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.709479339 -19.7094793391 -19.7094793391 Force two-norm initial, final = 6.63379e-06 3.45343e-09 Force max component initial, final = 2.35881e-06 2.31612e-09 Final line search alpha, max atom move = 1 2.31612e-09 Iterations, force evaluations = 339 677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0233 | 5.0233 | 5.0233 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027208 | 0.027208 | 0.027208 | 0.0 | 0.53 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Other | | 0.06997 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11849 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.027 | 4.027 | 4.027 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11849 -19.709479 -19.709479 -2.3993071e-06 2.3482417e-06 -2.6185182e-06 -6.9276448e-06 -19.709479 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: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 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 : 11849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11849 -19.709479 -19.709479 -2.3993071e-06 2.3482417e-06 -2.6185182e-06 -6.9276448e-06 -19.709479 0 11900 -19.709479 -19.709479 8.3222919e-05 -0.00028996859 7.4886053e-05 0.0004647513 -19.709479 0 12000 -19.709479 -19.709479 -6.9154888e-05 -0.00020060289 -7.6258148e-05 6.9396376e-05 -19.709479 0 12100 -19.709479 -19.709479 -0.00012475728 -0.00016304516 -0.00010075194 -0.00011047475 -19.709479 0 12200 -19.709479 -19.709479 2.2579703e-06 1.992489e-06 2.1327693e-06 2.6486525e-06 -19.709479 0 12300 -19.709479 -19.709479 -4.3111153e-07 -1.702981e-06 4.2277761e-07 -1.3131184e-08 -19.709479 0 12351 -19.709479 -19.709479 7.57709e-08 2.6308021e-07 -2.5325228e-07 2.1748478e-07 -19.709479 0 Loop time of 7.57973 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -19.7094793406 -19.7094793406 -19.7094793406 Force two-norm initial, final = 6.63247e-06 1.80622e-09 Force max component initial, final = 2.35365e-06 1.10356e-09 Final line search alpha, max atom move = 1 1.10356e-09 Iterations, force evaluations = 502 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4351 | 7.4351 | 7.4351 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04032 | 0.04032 | 0.04032 | 0.0 | 0.53 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.01 Other | | 0.1037 | | | 1.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134747 ave 134747 max 134747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134747 Ave neighs/atom = 1161.61 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:03:10 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 ***********************************************************